Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_chloroform.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-10760.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= 10762. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 7-Jan-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, s olvent=chloroform) ---------------------------------------------------------------------- 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=7,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74648163 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09445 -24.81414 -24.80109 -19.23163 -14.49365 Alpha occ. eigenvalues -- -14.42750 -14.42446 -14.40793 -14.39311 -10.33456 Alpha occ. eigenvalues -- -10.32971 -10.32755 -10.32643 -10.30122 -10.29800 Alpha occ. eigenvalues -- -10.29136 -10.28777 -10.28751 -10.28740 -10.27948 Alpha occ. eigenvalues -- -10.27889 -10.27329 -10.27165 -10.26957 -10.26873 Alpha occ. eigenvalues -- -10.26311 -10.26194 -10.25985 -10.25920 -10.25520 Alpha occ. eigenvalues -- -10.23456 -8.06305 -6.00002 -5.99637 -5.99373 Alpha occ. eigenvalues -- -1.26985 -1.26232 -1.11727 -1.07433 -1.02066 Alpha occ. eigenvalues -- -0.94219 -0.93751 -0.91142 -0.90931 -0.87397 Alpha occ. eigenvalues -- -0.85673 -0.84542 -0.82995 -0.80596 -0.79518 Alpha occ. eigenvalues -- -0.78452 -0.76741 -0.75988 -0.70029 -0.68694 Alpha occ. eigenvalues -- -0.67079 -0.65757 -0.65245 -0.64749 -0.62931 Alpha occ. eigenvalues -- -0.61717 -0.61534 -0.58531 -0.58291 -0.56613 Alpha occ. eigenvalues -- -0.55915 -0.55779 -0.54414 -0.53636 -0.52136 Alpha occ. eigenvalues -- -0.51154 -0.50130 -0.49888 -0.49086 -0.48539 Alpha occ. eigenvalues -- -0.48075 -0.47847 -0.46729 -0.46258 -0.46073 Alpha occ. eigenvalues -- -0.45426 -0.45209 -0.44915 -0.44357 -0.44166 Alpha occ. eigenvalues -- -0.43182 -0.42645 -0.42177 -0.41545 -0.40141 Alpha occ. eigenvalues -- -0.40016 -0.39626 -0.39424 -0.38610 -0.38248 Alpha occ. eigenvalues -- -0.37813 -0.37453 -0.36958 -0.36195 -0.35725 Alpha occ. eigenvalues -- -0.35030 -0.34638 -0.31972 -0.31712 -0.30490 Alpha occ. eigenvalues -- -0.30202 -0.30038 -0.29488 -0.28745 -0.28059 Alpha occ. eigenvalues -- -0.27236 -0.25711 -0.24774 Alpha virt. eigenvalues -- -0.06602 -0.03522 -0.02138 -0.01607 -0.00100 Alpha virt. eigenvalues -- 0.01081 0.01446 0.03424 0.03665 0.06038 Alpha virt. eigenvalues -- 0.08202 0.08971 0.10290 0.10550 0.10934 Alpha virt. eigenvalues -- 0.12162 0.12868 0.13629 0.13859 0.14489 Alpha virt. eigenvalues -- 0.15392 0.15434 0.15920 0.16305 0.17156 Alpha virt. eigenvalues -- 0.17399 0.17574 0.18099 0.18357 0.18482 Alpha virt. eigenvalues -- 0.18823 0.19788 0.20083 0.20842 0.21665 Alpha virt. eigenvalues -- 0.22646 0.23154 0.23487 0.24065 0.25059 Alpha virt. eigenvalues -- 0.25482 0.26150 0.26860 0.27265 0.28356 Alpha virt. eigenvalues -- 0.29015 0.30279 0.30610 0.31444 0.32220 Alpha virt. eigenvalues -- 0.33012 0.33596 0.34346 0.35246 0.36860 Alpha virt. eigenvalues -- 0.37353 0.39112 0.39461 0.40403 0.40916 Alpha virt. eigenvalues -- 0.43975 0.44038 0.45006 0.47474 0.48298 Alpha virt. eigenvalues -- 0.49260 0.49943 0.50662 0.51153 0.51889 Alpha virt. eigenvalues -- 0.52348 0.53377 0.53761 0.54005 0.54509 Alpha virt. eigenvalues -- 0.54519 0.55404 0.55713 0.56339 0.56859 Alpha virt. eigenvalues -- 0.57268 0.57851 0.58238 0.58720 0.59012 Alpha virt. eigenvalues -- 0.59169 0.59484 0.59760 0.60495 0.60623 Alpha virt. eigenvalues -- 0.60654 0.61516 0.61715 0.62574 0.63075 Alpha virt. eigenvalues -- 0.64238 0.64411 0.65804 0.66052 0.66457 Alpha virt. eigenvalues -- 0.66669 0.66946 0.67549 0.68612 0.69303 Alpha virt. eigenvalues -- 0.70668 0.71021 0.71537 0.72545 0.73305 Alpha virt. eigenvalues -- 0.73450 0.74467 0.74992 0.75772 0.77343 Alpha virt. eigenvalues -- 0.77477 0.78190 0.78877 0.79103 0.79525 Alpha virt. eigenvalues -- 0.80103 0.80376 0.80597 0.81267 0.82243 Alpha virt. eigenvalues -- 0.82638 0.82914 0.83241 0.83601 0.84566 Alpha virt. eigenvalues -- 0.84782 0.85165 0.85631 0.86108 0.86846 Alpha virt. eigenvalues -- 0.87550 0.87957 0.88606 0.88848 0.89151 Alpha virt. eigenvalues -- 0.89771 0.90032 0.90787 0.91496 0.92423 Alpha virt. eigenvalues -- 0.93175 0.93221 0.94388 0.94835 0.95171 Alpha virt. eigenvalues -- 0.96133 0.96983 0.97157 0.98506 0.99257 Alpha virt. eigenvalues -- 1.00625 1.01258 1.02429 1.02670 1.02817 Alpha virt. eigenvalues -- 1.04136 1.05666 1.07660 1.09145 1.10585 Alpha virt. eigenvalues -- 1.11309 1.11565 1.12069 1.12667 1.13727 Alpha virt. eigenvalues -- 1.14464 1.15591 1.17164 1.17881 1.18522 Alpha virt. eigenvalues -- 1.19338 1.20510 1.21084 1.21559 1.22641 Alpha virt. eigenvalues -- 1.23407 1.24204 1.25436 1.27364 1.27888 Alpha virt. eigenvalues -- 1.28825 1.29744 1.29940 1.31418 1.31540 Alpha virt. eigenvalues -- 1.33607 1.33820 1.35253 1.35677 1.36446 Alpha virt. eigenvalues -- 1.37082 1.37335 1.37747 1.38115 1.38306 Alpha virt. eigenvalues -- 1.39013 1.39898 1.40900 1.41562 1.42951 Alpha virt. eigenvalues -- 1.43817 1.43867 1.44768 1.46335 1.47662 Alpha virt. eigenvalues -- 1.47853 1.49164 1.50055 1.50868 1.50948 Alpha virt. eigenvalues -- 1.51772 1.52671 1.52938 1.54595 1.54919 Alpha virt. eigenvalues -- 1.56074 1.57626 1.60137 1.61247 1.63285 Alpha virt. eigenvalues -- 1.64216 1.66790 1.67749 1.68809 1.69987 Alpha virt. eigenvalues -- 1.70838 1.74406 1.75626 1.75805 1.76636 Alpha virt. eigenvalues -- 1.77597 1.77906 1.78726 1.79739 1.80533 Alpha virt. eigenvalues -- 1.80761 1.81127 1.82406 1.82697 1.83728 Alpha virt. eigenvalues -- 1.83896 1.84892 1.86018 1.86818 1.87510 Alpha virt. eigenvalues -- 1.88018 1.89256 1.89468 1.90443 1.91453 Alpha virt. eigenvalues -- 1.92402 1.92810 1.93449 1.94054 1.94288 Alpha virt. eigenvalues -- 1.94951 1.95080 1.95774 1.96234 1.96986 Alpha virt. eigenvalues -- 1.97149 1.97713 1.98171 1.98904 1.99506 Alpha virt. eigenvalues -- 2.01254 2.01758 2.03088 2.04045 2.05549 Alpha virt. eigenvalues -- 2.05920 2.07082 2.07358 2.08050 2.08784 Alpha virt. eigenvalues -- 2.10214 2.10824 2.11178 2.12056 2.12269 Alpha virt. eigenvalues -- 2.12740 2.14278 2.15295 2.16233 2.16790 Alpha virt. eigenvalues -- 2.17546 2.19012 2.21556 2.23139 2.23481 Alpha virt. eigenvalues -- 2.23989 2.24913 2.25966 2.27300 2.27589 Alpha virt. eigenvalues -- 2.28321 2.29042 2.29573 2.30245 2.31061 Alpha virt. eigenvalues -- 2.31537 2.32779 2.33109 2.33685 2.34367 Alpha virt. eigenvalues -- 2.35755 2.35941 2.36981 2.37308 2.38057 Alpha virt. eigenvalues -- 2.40025 2.40402 2.41030 2.41290 2.41996 Alpha virt. eigenvalues -- 2.42404 2.44064 2.45197 2.45544 2.46581 Alpha virt. eigenvalues -- 2.48410 2.49468 2.49960 2.50632 2.50983 Alpha virt. eigenvalues -- 2.51690 2.52462 2.53041 2.54179 2.54903 Alpha virt. eigenvalues -- 2.56690 2.57561 2.58276 2.58711 2.59480 Alpha virt. eigenvalues -- 2.59974 2.60791 2.62525 2.63437 2.63935 Alpha virt. eigenvalues -- 2.64523 2.65385 2.66178 2.66503 2.66706 Alpha virt. eigenvalues -- 2.67335 2.69814 2.69952 2.71069 2.71432 Alpha virt. eigenvalues -- 2.72887 2.74208 2.75660 2.76638 2.76781 Alpha virt. eigenvalues -- 2.78653 2.79125 2.81060 2.82617 2.83477 Alpha virt. eigenvalues -- 2.84332 2.84523 2.85864 2.87701 2.89254 Alpha virt. eigenvalues -- 2.90669 2.92205 2.92689 2.94238 2.95790 Alpha virt. eigenvalues -- 2.97402 2.98318 3.03376 3.05128 3.06461 Alpha virt. eigenvalues -- 3.07281 3.08222 3.09614 3.10247 3.14310 Alpha virt. eigenvalues -- 3.15660 3.18809 3.19373 3.20640 3.22754 Alpha virt. eigenvalues -- 3.24618 3.26616 3.28033 3.30834 3.34733 Alpha virt. eigenvalues -- 3.37465 3.38070 3.39939 3.41097 3.47263 Alpha virt. eigenvalues -- 3.48647 3.49585 3.50286 3.51076 3.52982 Alpha virt. eigenvalues -- 3.54075 3.58764 3.60288 3.79342 3.80804 Alpha virt. eigenvalues -- 3.85352 3.97578 4.05558 4.07715 4.08098 Alpha virt. eigenvalues -- 4.11544 4.12963 4.14969 4.16927 4.17214 Alpha virt. eigenvalues -- 4.20448 4.24652 4.26830 4.29052 4.32858 Alpha virt. eigenvalues -- 4.35652 4.39897 4.42412 4.44354 4.45903 Alpha virt. eigenvalues -- 4.47435 4.49467 4.55112 4.65627 4.66372 Alpha virt. eigenvalues -- 4.70310 4.77705 4.88786 4.92918 5.34135 Alpha virt. eigenvalues -- 5.78319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.281775 -0.000068 0.000000 -0.000421 -0.000012 -0.000004 2 F -0.000068 9.101039 0.000000 0.000018 -0.000025 -0.000001 3 F 0.000000 0.000000 9.087443 0.000000 -0.000000 -0.000000 4 O -0.000421 0.000018 0.000000 8.230661 -0.002810 0.002898 5 N -0.000012 -0.000025 -0.000000 -0.002810 6.743541 0.288795 6 N -0.000004 -0.000001 -0.000000 0.002898 0.288795 6.790623 7 N -0.000000 -0.000000 0.000000 -0.000067 -0.076936 -0.068350 8 N -0.081822 -0.000000 0.000000 -0.015585 -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 0.000351 -0.119346 0.471025 11 C 0.000000 0.000009 -0.000001 0.000869 0.375794 -0.107772 12 C 0.001372 -0.006780 0.000000 -0.060469 0.240941 -0.055487 13 C 0.001444 0.001853 -0.000033 0.233413 -0.053717 -0.002439 14 C -0.058866 -0.007539 0.000000 -0.048741 0.004102 -0.000016 15 C 0.000604 -0.000105 -0.000000 -0.006137 -0.000096 0.000000 16 C 0.311347 0.000271 -0.000000 -0.010481 0.000048 -0.000050 17 C 0.315699 -0.000000 0.000000 -0.000041 0.000000 0.000001 18 C -0.086117 0.000000 0.000000 0.000500 -0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003144 0.000000 0.000000 0.000086 0.000000 -0.000005 21 C 0.000242 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000060 -0.000000 -0.000000 -0.000113 0.000000 0.000004 26 C -0.000222 -0.061308 0.003649 -0.051898 -0.003896 0.000058 27 C 0.000003 0.002913 -0.038469 -0.008936 0.000864 0.000018 28 C 0.000000 -0.000059 0.287795 0.000752 -0.000012 0.000001 29 C 0.000000 0.002969 -0.043556 -0.000008 0.000012 0.000000 30 C -0.000001 -0.042668 0.003386 -0.000060 -0.000004 0.000000 31 C -0.000025 0.279884 0.000111 0.003007 -0.000965 -0.000011 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005462 -0.048526 33 H -0.000000 -0.000092 -0.000000 0.000030 -0.043163 0.003044 34 H 0.000976 0.000002 0.000000 0.286045 -0.000774 0.003174 35 H -0.001838 0.016093 -0.000000 0.003489 -0.000001 -0.000002 36 H -0.028199 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000056 -0.000000 0.000000 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000041 -0.000000 0.000000 0.000123 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000770 0.015502 -0.000037 0.000006 42 H -0.000000 -0.000019 -0.000916 0.000000 0.000000 -0.000000 43 H 0.000000 0.000081 -0.000018 0.000000 0.000000 0.000000 44 H 0.000128 0.014626 -0.000000 0.003317 -0.032750 0.002889 45 H -0.000966 0.000124 -0.000000 -0.002057 -0.034450 0.005572 46 H 0.000118 -0.000005 0.000000 0.012075 -0.000002 -0.000000 47 H 0.002664 -0.000002 0.000000 0.000165 0.000001 -0.000000 48 H -0.000244 0.000053 -0.000000 0.000047 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081822 -0.000000 -0.000000 0.000000 0.001372 2 F -0.000000 -0.000000 0.000000 0.000000 0.000009 -0.006780 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000067 -0.015585 -0.000000 0.000351 0.000869 -0.060469 5 N -0.076936 -0.000027 -0.000000 -0.119346 0.375794 0.240941 6 N -0.068350 -0.000035 -0.000000 0.471025 -0.107772 -0.055487 7 N 6.758204 0.000000 0.000000 0.454717 0.510185 0.005949 8 N 0.000000 6.961412 -0.000000 0.000001 -0.000004 -0.005512 9 N 0.000000 -0.000000 6.723055 -0.000000 -0.000000 0.000000 10 C 0.454717 0.000001 -0.000000 4.717063 -0.128144 0.009026 11 C 0.510185 -0.000004 -0.000000 -0.128144 4.709709 -0.037918 12 C 0.005949 -0.005512 0.000000 0.009026 -0.037918 5.088579 13 C 0.000006 -0.002815 0.000000 0.000243 -0.004032 0.334986 14 C -0.000000 -0.062077 0.000000 0.000006 0.000122 -0.072083 15 C 0.000000 -0.004859 -0.000000 -0.000000 -0.000000 0.005258 16 C -0.000000 0.405463 0.000000 0.000001 -0.000011 -0.008248 17 C 0.000000 -0.104136 -0.000000 0.000000 0.000000 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-0.000033 35 H 0.000003 0.000776 0.000186 0.004786 -0.003161 -0.003402 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000074 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000049 0.000003 -0.000010 42 H -0.004858 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.512804 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.523111 -0.019936 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019936 0.513405 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.537516 -0.026360 -0.024915 47 H -0.000000 -0.000001 -0.000003 -0.026360 0.547671 -0.025766 48 H -0.000001 -0.000006 -0.000003 -0.024915 -0.025766 0.540993 Mulliken charges: 1 1 S 0.339222 2 F -0.301248 3 F -0.298621 4 O -0.585526 5 N -0.290536 6 N -0.285401 7 N -0.512143 8 N -0.525610 9 N -0.519297 10 C 0.184067 11 C 0.275986 12 C -0.115770 13 C 0.240091 14 C -0.173178 15 C -0.379020 16 C 0.055777 17 C -0.399046 18 C 0.268879 19 C 0.277366 20 C 0.055780 21 C -0.153794 22 C -0.114847 23 C 0.035180 24 C -0.110935 25 C -0.142291 26 C -0.052891 27 C -0.183837 28 C 0.358263 29 C -0.188629 30 C -0.182821 31 C 0.331982 32 H 0.160859 33 H 0.182454 34 H 0.352185 35 H 0.168824 36 H 0.204612 37 H 0.159032 38 H 0.173812 39 H 0.174124 40 H 0.169262 41 H 0.181418 42 H 0.170660 43 H 0.172639 44 H 0.179205 45 H 0.183193 46 H 0.157361 47 H 0.149787 48 H 0.153420 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.339222 2 F -0.301248 3 F -0.298621 4 O -0.233341 5 N -0.290536 6 N -0.285401 7 N -0.512143 8 N -0.525610 9 N -0.519297 10 C 0.344926 11 C 0.458440 12 C 0.246629 13 C 0.240091 14 C -0.004353 15 C 0.081547 16 C 0.055777 17 C -0.194434 18 C 0.268879 19 C 0.277366 20 C 0.055780 21 C 0.005238 22 C 0.058965 23 C 0.035180 24 C 0.063189 25 C 0.026972 26 C -0.052891 27 C -0.002419 28 C 0.358263 29 C -0.017969 30 C -0.010182 31 C 0.331982 Electronic spatial extent (au): = 99888.0776 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.3135 Y= 0.7628 Z= -3.1174 Tot= 10.8013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.8211 YY= -190.8034 ZZ= -228.3019 XY= -84.5967 XZ= -79.0485 YZ= -7.7885 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8211 YY= 14.8387 ZZ= -22.6598 XY= -84.5967 XZ= -79.0485 YZ= -7.7885 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -283.4126 YYY= -4989.0682 ZZZ= -3817.8976 XYY= -887.8268 XXY= -1653.8429 XXZ= -1187.6149 XZZ= -895.2868 YZZ= -1544.3965 YYZ= -1198.1154 XYZ= -492.2932 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4037.8392 YYYY= -91509.8447 ZZZZ= -57583.0493 XXXY= -2095.6233 XXXZ= -2693.6739 YYYX= -10504.8085 YYYZ= -26890.3849 ZZZX= -11333.3941 ZZZY= -23615.8462 XXYY= -15893.6207 XXZZ= -10606.2765 YYZZ= -21511.9654 XXYZ= -8321.8679 YYXZ= -4433.7836 ZZXY= -4819.3304 N-N= 3.123340387785D+03 E-N=-1.044631877864D+04 KE= 1.781245508706D+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 0.000760968 -0.000461838 0.000456774 2 9 0.001120145 -0.000350887 -0.000516191 3 9 0.002274482 -0.000680082 -0.001213991 4 8 0.002636415 0.000178606 0.000639541 5 7 0.000938442 0.001548382 -0.001644725 6 7 0.000628473 0.001166642 -0.001050259 7 7 0.002121388 0.000057938 0.001011843 8 7 0.001703348 0.000118244 -0.000519328 9 7 0.000817618 -0.000434095 0.000692680 10 6 0.002284844 0.000075000 0.001546053 11 6 -0.004229725 -0.002129708 -0.000311441 12 6 -0.002241005 -0.000750015 -0.000175765 13 6 -0.001749629 0.000464864 -0.000739999 14 6 -0.000046024 0.000400541 0.000063700 15 6 0.000212002 0.000153514 -0.000112576 16 6 -0.001408014 0.000373869 0.000250951 17 6 -0.000145494 -0.000012751 -0.000081018 18 6 -0.000384401 0.000258578 -0.000115253 19 6 -0.001272306 0.000727648 -0.001197224 20 6 -0.000288214 0.000009828 -0.000226936 21 6 -0.000700240 0.000459645 0.000730198 22 6 -0.000111098 -0.000084009 0.001265583 23 6 -0.000239663 0.000132008 -0.000155160 24 6 0.001370038 -0.000497752 -0.000603990 25 6 0.000402844 -0.000054678 -0.000310253 26 6 -0.000134157 0.000198214 0.000402164 27 6 0.000480961 0.000141141 -0.000273536 28 6 -0.002722654 0.000753666 0.001606597 29 6 0.000413081 -0.000091534 -0.000312553 30 6 -0.000170394 0.000036737 0.000036706 31 6 -0.000849197 0.000275083 0.000394024 32 1 0.000305189 0.000015332 0.000205127 33 1 -0.000241734 -0.000067502 0.000312356 34 1 -0.001275835 -0.001295884 0.000509679 35 1 0.000296614 -0.000300239 0.000149161 36 1 -0.000327958 0.000141485 0.000085919 37 1 0.000171491 -0.000285595 0.000135040 38 1 -0.000448234 0.000190163 -0.000106517 39 1 -0.000108140 0.000031447 -0.000387298 40 1 0.000318729 -0.000246316 0.000052331 41 1 -0.000005455 -0.000195599 -0.000374569 42 1 -0.000296682 0.000130922 -0.000063153 43 1 0.000172023 0.000000752 -0.000185444 44 1 0.000422054 -0.000173822 0.000412199 45 1 -0.000381189 0.000164698 -0.000300940 46 1 -0.000029244 -0.000337933 0.000044475 47 1 0.000149731 0.000284903 0.000023241 48 1 -0.000194194 -0.000039613 -0.000048224 ------------------------------------------------------------------- Cartesian Forces: Max 0.004229725 RMS 0.000859005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003705485 RMS 0.000557677 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=-4.91967437D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04368045 RMS(Int)= 0.00040485 Iteration 2 RMS(Cart)= 0.00069053 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28479 -0.00038 0.00000 -0.00122 -0.00122 3.28357 R2 3.24011 -0.00063 0.00000 -0.00196 -0.00196 3.23815 R3 2.56050 -0.00127 0.00000 -0.00235 -0.00235 2.55815 R4 2.52903 0.00266 0.00000 0.00461 0.00461 2.53364 R5 2.64236 0.00194 0.00000 0.00422 0.00422 2.64658 R6 1.83970 0.00113 0.00000 0.00214 0.00214 1.84184 R7 2.54718 0.00143 0.00000 0.00233 0.00233 2.54951 R8 2.54703 -0.00230 0.00000 -0.00433 -0.00433 2.54271 R9 2.72223 0.00190 0.00000 0.00479 0.00479 2.72702 R10 2.49499 0.00027 0.00000 0.00048 0.00048 2.49547 R11 2.56417 0.00020 0.00000 0.00065 0.00065 2.56482 R12 2.48921 0.00371 0.00000 0.00602 0.00602 2.49523 R13 2.46143 0.00062 0.00000 0.00098 0.00098 2.46241 R14 2.60218 0.00038 0.00000 0.00083 0.00083 2.60301 R15 2.19536 0.00115 0.00000 0.00091 0.00091 2.19627 R16 2.04345 0.00037 0.00000 0.00102 0.00102 2.04448 R17 2.04361 -0.00013 0.00000 -0.00035 -0.00035 2.04325 R18 2.93458 -0.00007 0.00000 -0.00025 -0.00025 2.93433 R19 2.06391 -0.00053 0.00000 -0.00154 -0.00154 2.06237 R20 2.06349 -0.00027 0.00000 -0.00079 -0.00079 2.06269 R21 2.95692 -0.00070 0.00000 -0.00265 -0.00265 2.95427 R22 2.87879 0.00056 0.00000 0.00186 0.00186 2.88065 R23 2.89643 0.00000 0.00000 0.00001 0.00001 2.89644 R24 2.83987 -0.00015 0.00000 -0.00045 -0.00045 2.83941 R25 2.06796 -0.00044 0.00000 -0.00127 -0.00127 2.06668 R26 2.06381 0.00017 0.00000 0.00048 0.00048 2.06429 R27 2.06605 -0.00028 0.00000 -0.00081 -0.00081 2.06525 R28 2.06512 0.00004 0.00000 0.00010 0.00010 2.06522 R29 2.59065 0.00020 0.00000 0.00039 0.00038 2.59103 R30 2.04152 0.00021 0.00000 0.00059 0.00059 2.04210 R31 2.77591 -0.00010 0.00000 -0.00029 -0.00029 2.77562 R32 2.70208 -0.00074 0.00000 -0.00179 -0.00179 2.70029 R33 2.64787 0.00089 0.00000 0.00197 0.00197 2.64983 R34 2.64667 0.00106 0.00000 0.00233 0.00233 2.64899 R35 2.61635 -0.00011 0.00000 -0.00023 -0.00023 2.61613 R36 2.05133 -0.00020 0.00000 -0.00058 -0.00058 2.05076 R37 2.64769 0.00087 0.00000 0.00191 0.00191 2.64960 R38 2.04998 -0.00003 0.00000 -0.00010 -0.00010 2.04988 R39 2.64581 0.00073 0.00000 0.00159 0.00159 2.64740 R40 2.61839 -0.00021 0.00000 -0.00043 -0.00043 2.61796 R41 2.05004 0.00004 0.00000 0.00011 0.00011 2.05015 R42 2.04900 -0.00001 0.00000 -0.00002 -0.00002 2.04898 R43 2.63552 0.00054 0.00000 0.00118 0.00118 2.63671 R44 2.63741 0.00009 0.00000 0.00022 0.00022 2.63763 R45 2.62010 -0.00009 0.00000 -0.00019 -0.00019 2.61991 R46 2.04634 -0.00005 0.00000 -0.00014 -0.00014 2.04620 R47 2.61967 -0.00008 0.00000 -0.00019 -0.00019 2.61948 R48 2.62786 -0.00010 0.00000 -0.00023 -0.00023 2.62762 R49 2.04871 0.00007 0.00000 0.00019 0.00019 2.04890 R50 2.61662 0.00024 0.00000 0.00050 0.00049 2.61711 R51 2.04945 -0.00006 0.00000 -0.00016 -0.00016 2.04930 A1 1.56306 0.00025 0.00000 0.00062 0.00062 1.56368 A2 1.86598 -0.00110 0.00000 -0.00686 -0.00686 1.85912 A3 1.91385 -0.00043 0.00000 -0.00238 -0.00239 1.91147 A4 2.10033 0.00140 0.00000 0.00596 0.00596 2.10629 A5 2.26789 -0.00097 0.00000 -0.00353 -0.00353 2.26436 A6 1.78418 0.00188 0.00000 0.00708 0.00708 1.79126 A7 1.78338 0.00080 0.00000 0.00463 0.00463 1.78801 A8 1.96180 -0.00079 0.00000 -0.00278 -0.00278 1.95902 A9 2.01442 -0.00196 0.00000 -0.00811 -0.00810 2.00632 A10 2.11997 0.00097 0.00000 0.00398 0.00397 2.12394 A11 2.14877 0.00099 0.00000 0.00414 0.00414 2.15290 A12 1.92892 -0.00028 0.00000 -0.00120 -0.00120 1.92771 A13 2.14588 -0.00016 0.00000 -0.00130 -0.00130 2.14457 A14 2.20838 0.00045 0.00000 0.00248 0.00248 2.21086 A15 1.96580 -0.00068 0.00000 -0.00278 -0.00278 1.96302 A16 1.90864 -0.00014 0.00000 -0.00324 -0.00324 1.90540 A17 1.85130 0.00058 0.00000 0.00557 0.00558 1.85688 A18 1.92474 0.00050 0.00000 0.00200 0.00199 1.92673 A19 1.91332 0.00002 0.00000 0.00099 0.00099 1.91431 A20 1.89768 -0.00028 0.00000 -0.00249 -0.00248 1.89520 A21 1.92254 0.00007 0.00000 -0.00228 -0.00231 1.92023 A22 1.92547 -0.00057 0.00000 -0.00614 -0.00617 1.91930 A23 1.86721 0.00040 0.00000 0.00603 0.00604 1.87326 A24 1.91168 -0.00017 0.00000 -0.00342 -0.00344 1.90824 A25 1.91134 -0.00024 0.00000 0.00069 0.00069 1.91203 A26 1.92521 0.00052 0.00000 0.00537 0.00538 1.93059 A27 1.94209 0.00040 0.00000 0.00091 0.00089 1.94298 A28 1.92901 -0.00112 0.00000 -0.00875 -0.00875 1.92027 A29 1.88492 0.00035 0.00000 0.00429 0.00429 1.88921 A30 1.91195 0.00046 0.00000 0.00081 0.00080 1.91275 A31 1.90544 -0.00034 0.00000 0.00048 0.00047 1.90591 A32 1.88936 0.00025 0.00000 0.00245 0.00246 1.89182 A33 1.91877 0.00036 0.00000 0.00295 0.00295 1.92172 A34 1.93068 -0.00036 0.00000 -0.00321 -0.00321 1.92747 A35 1.92973 0.00009 0.00000 0.00084 0.00083 1.93056 A36 1.89881 -0.00007 0.00000 -0.00100 -0.00099 1.89782 A37 1.89355 -0.00002 0.00000 0.00177 0.00177 1.89532 A38 1.89149 -0.00001 0.00000 -0.00135 -0.00135 1.89014 A39 1.98183 0.00028 0.00000 0.00127 0.00126 1.98309 A40 2.13496 0.00087 0.00000 0.00349 0.00348 2.13844 A41 2.16616 -0.00115 0.00000 -0.00457 -0.00458 2.16158 A42 1.92789 -0.00017 0.00000 -0.00091 -0.00091 1.92697 A43 2.11019 -0.00021 0.00000 -0.00133 -0.00133 2.10886 A44 2.24474 0.00038 0.00000 0.00234 0.00233 2.24707 A45 1.99012 0.00042 0.00000 0.00181 0.00181 1.99194 A46 2.08774 -0.00016 0.00000 -0.00070 -0.00070 2.08703 A47 2.20519 -0.00026 0.00000 -0.00108 -0.00108 2.20411 A48 2.11724 -0.00034 0.00000 -0.00143 -0.00143 2.11581 A49 2.09232 -0.00008 0.00000 -0.00038 -0.00038 2.09193 A50 2.07362 0.00043 0.00000 0.00182 0.00182 2.07544 A51 2.10929 -0.00026 0.00000 -0.00104 -0.00104 2.10825 A52 2.09591 0.00039 0.00000 0.00216 0.00216 2.09807 A53 2.07777 -0.00013 0.00000 -0.00106 -0.00106 2.07670 A54 2.09247 -0.00047 0.00000 -0.00196 -0.00196 2.09052 A55 2.10264 -0.00027 0.00000 -0.00218 -0.00218 2.10047 A56 2.08802 0.00074 0.00000 0.00414 0.00414 2.09216 A57 2.09510 -0.00037 0.00000 -0.00153 -0.00153 2.09357 A58 2.09872 -0.00063 0.00000 -0.00257 -0.00257 2.09614 A59 2.08936 0.00100 0.00000 0.00411 0.00411 2.09347 A60 2.09363 -0.00070 0.00000 -0.00304 -0.00304 2.09059 A61 2.08825 0.00076 0.00000 0.00405 0.00405 2.09230 A62 2.10131 -0.00006 0.00000 -0.00101 -0.00101 2.10029 A63 2.10793 0.00000 0.00000 0.00013 0.00013 2.10805 A64 2.07903 0.00041 0.00000 0.00248 0.00248 2.08151 A65 2.09621 -0.00041 0.00000 -0.00261 -0.00261 2.09360 A66 2.09791 0.00066 0.00000 0.00260 0.00260 2.10050 A67 2.14081 -0.00019 0.00000 -0.00080 -0.00080 2.14001 A68 2.04427 -0.00047 0.00000 -0.00175 -0.00175 2.04252 A69 2.09514 0.00001 0.00000 0.00011 0.00011 2.09526 A70 2.08364 0.00031 0.00000 0.00194 0.00193 2.08558 A71 2.10437 -0.00032 0.00000 -0.00201 -0.00202 2.10235 A72 2.07350 -0.00045 0.00000 -0.00179 -0.00179 2.07171 A73 2.07598 0.00008 0.00000 0.00033 0.00033 2.07631 A74 2.13371 0.00038 0.00000 0.00146 0.00146 2.13517 A75 2.06508 -0.00027 0.00000 -0.00131 -0.00131 2.06377 A76 2.09559 0.00046 0.00000 0.00271 0.00271 2.09830 A77 2.12251 -0.00019 0.00000 -0.00139 -0.00139 2.12112 A78 2.08186 0.00005 0.00000 0.00021 0.00021 2.08207 A79 2.12239 -0.00028 0.00000 -0.00167 -0.00167 2.12072 A80 2.07893 0.00023 0.00000 0.00146 0.00146 2.08039 A81 2.08466 -0.00035 0.00000 -0.00142 -0.00142 2.08324 A82 2.05221 0.00004 0.00000 0.00013 0.00013 2.05234 A83 2.14631 0.00030 0.00000 0.00128 0.00128 2.14759 A84 3.13966 0.00007 0.00000 0.00425 0.00425 3.14391 A85 3.14459 -0.00010 0.00000 -0.00582 -0.00582 3.13877 D1 -0.00070 -0.00002 0.00000 -0.00236 -0.00236 -0.00306 D2 3.11845 0.00008 0.00000 0.00675 0.00677 3.12522 D3 0.00740 0.00002 0.00000 0.00150 0.00150 0.00890 D4 -3.10735 -0.00006 0.00000 -0.00202 -0.00201 -3.10936 D5 1.18138 0.00064 0.00000 0.04205 0.04205 1.22343 D6 -0.93122 0.00118 0.00000 0.05181 0.05180 -0.87942 D7 -3.02568 0.00063 0.00000 0.04516 0.04517 -2.98052 D8 0.00521 -0.00001 0.00000 -0.00076 -0.00076 0.00444 D9 3.10102 -0.00003 0.00000 -0.00002 -0.00002 3.10100 D10 -0.00731 0.00006 0.00000 0.00221 0.00221 -0.00510 D11 3.13970 0.00015 0.00000 0.00536 0.00535 -3.13814 D12 -3.09737 0.00000 0.00000 0.00104 0.00104 -3.09632 D13 0.04964 0.00009 0.00000 0.00419 0.00419 0.05383 D14 -1.59776 0.00013 0.00000 0.00720 0.00720 -1.59056 D15 2.53885 0.00006 0.00000 0.00889 0.00889 2.54774 D16 0.49525 0.00014 0.00000 0.01042 0.01042 0.50567 D17 1.48759 0.00013 0.00000 0.00822 0.00823 1.49582 D18 -0.65898 0.00006 0.00000 0.00992 0.00992 -0.64906 D19 -2.70258 0.00015 0.00000 0.01145 0.01145 -2.69113 D20 -0.00165 -0.00003 0.00000 -0.00087 -0.00087 -0.00251 D21 3.13223 0.00000 0.00000 0.00001 0.00001 3.13223 D22 -0.00254 0.00006 0.00000 0.00213 0.00213 -0.00041 D23 -3.13627 0.00003 0.00000 0.00124 0.00124 -3.13503 D24 0.00577 -0.00006 0.00000 -0.00248 -0.00249 0.00328 D25 -3.14147 -0.00016 0.00000 -0.00579 -0.00580 3.13591 D26 -0.00627 0.00002 0.00000 0.00254 0.00254 -0.00373 D27 -3.12495 -0.00011 0.00000 -0.00688 -0.00686 -3.13181 D28 0.01230 -0.00001 0.00000 -0.00136 -0.00136 0.01095 D29 3.13711 0.00002 0.00000 0.00075 0.00075 3.13786 D30 0.87250 0.00071 0.00000 0.05269 0.05269 0.92519 D31 2.99333 -0.00006 0.00000 0.04137 0.04137 3.03470 D32 -1.17646 0.00033 0.00000 0.04628 0.04628 -1.13019 D33 3.01004 0.00042 0.00000 0.04801 0.04801 3.05805 D34 -1.15232 -0.00036 0.00000 0.03669 0.03669 -1.11563 D35 0.96108 0.00003 0.00000 0.04160 0.04160 1.00267 D36 -1.18431 0.00039 0.00000 0.04680 0.04680 -1.13751 D37 0.93652 -0.00038 0.00000 0.03548 0.03549 0.97200 D38 3.04991 0.00001 0.00000 0.04039 0.04039 3.09031 D39 -1.03206 -0.00034 0.00000 -0.01613 -0.01612 -1.04818 D40 1.09632 -0.00025 0.00000 -0.02053 -0.02052 1.07580 D41 -3.12307 -0.00038 0.00000 -0.01998 -0.01998 3.14013 D42 3.13207 0.00005 0.00000 -0.00712 -0.00713 3.12493 D43 -1.02274 0.00014 0.00000 -0.01153 -0.01153 -1.03427 D44 1.04105 0.00001 0.00000 -0.01098 -0.01099 1.03006 D45 1.02708 0.00013 0.00000 -0.00918 -0.00918 1.01791 D46 -3.12773 0.00021 0.00000 -0.01358 -0.01358 -3.14130 D47 -1.06393 0.00009 0.00000 -0.01303 -0.01304 -1.07697 D48 -0.02767 0.00001 0.00000 0.02114 0.02115 -0.00652 D49 3.13598 -0.00002 0.00000 0.01862 0.01863 -3.12858 D50 2.05570 0.00019 0.00000 0.02228 0.02228 2.07798 D51 -1.06384 0.00016 0.00000 0.01977 0.01976 -1.04408 D52 -2.12230 0.00016 0.00000 0.02187 0.02187 -2.10044 D53 1.04135 0.00013 0.00000 0.01935 0.01934 1.06069 D54 0.99845 -0.00030 0.00000 0.00130 0.00130 0.99974 D55 3.09590 -0.00038 0.00000 -0.00009 -0.00009 3.09581 D56 -1.09186 -0.00056 0.00000 -0.00332 -0.00333 -1.09519 D57 -1.13980 0.00053 0.00000 0.01120 0.01120 -1.12860 D58 0.95765 0.00045 0.00000 0.00981 0.00982 0.96747 D59 3.05308 0.00027 0.00000 0.00658 0.00658 3.05966 D60 3.07725 0.00016 0.00000 0.00746 0.00746 3.08472 D61 -1.10848 0.00008 0.00000 0.00608 0.00608 -1.10240 D62 0.98694 -0.00010 0.00000 0.00284 0.00284 0.98978 D63 2.35729 0.00007 0.00000 0.02057 0.02057 2.37786 D64 -0.80915 0.00021 0.00000 0.03075 0.03074 -0.77841 D65 -1.77988 0.00014 0.00000 0.01644 0.01644 -1.76344 D66 1.33686 0.00028 0.00000 0.02661 0.02661 1.36348 D67 0.29621 0.00014 0.00000 0.01892 0.01893 0.31514 D68 -2.87023 0.00027 0.00000 0.02910 0.02910 -2.84113 D69 -0.01258 -0.00002 0.00000 -0.00045 -0.00045 -0.01303 D70 -3.13605 -0.00005 0.00000 -0.00274 -0.00274 -3.13879 D71 3.09954 0.00006 0.00000 0.00333 0.00333 3.10287 D72 -0.02393 0.00003 0.00000 0.00104 0.00104 -0.02288 D73 2.86340 0.00000 0.00000 0.00119 0.00119 2.86459 D74 -0.28177 0.00003 0.00000 0.00271 0.00271 -0.27907 D75 -0.29723 0.00004 0.00000 0.00361 0.00361 -0.29362 D76 2.84078 0.00007 0.00000 0.00513 0.00513 2.84591 D77 3.12547 0.00004 0.00000 0.00209 0.00209 3.12755 D78 -0.03851 0.00010 0.00000 0.00497 0.00498 -0.03353 D79 -0.01258 0.00001 0.00000 0.00059 0.00058 -0.01199 D80 3.10664 0.00008 0.00000 0.00347 0.00347 3.11011 D81 -3.12851 -0.00005 0.00000 -0.00235 -0.00235 -3.13086 D82 0.00633 -0.00007 0.00000 -0.00334 -0.00334 0.00298 D83 0.00959 -0.00002 0.00000 -0.00087 -0.00087 0.00872 D84 -3.13876 -0.00004 0.00000 -0.00187 -0.00187 -3.14063 D85 0.00632 0.00001 0.00000 0.00038 0.00038 0.00670 D86 3.13751 0.00003 0.00000 0.00124 0.00123 3.13875 D87 -3.11312 -0.00006 0.00000 -0.00252 -0.00252 -3.11564 D88 0.01807 -0.00004 0.00000 -0.00166 -0.00166 0.01641 D89 3.14154 -0.00002 0.00000 -0.00093 -0.00093 3.14062 D90 0.00307 -0.00002 0.00000 -0.00107 -0.00107 0.00200 D91 0.01026 -0.00004 0.00000 -0.00174 -0.00174 0.00852 D92 -3.12821 -0.00004 0.00000 -0.00188 -0.00189 -3.13009 D93 3.13871 0.00001 0.00000 0.00064 0.00064 3.13935 D94 -0.00064 0.00004 0.00000 0.00197 0.00197 0.00134 D95 -0.00602 0.00002 0.00000 0.00079 0.00079 -0.00523 D96 3.13783 0.00005 0.00000 0.00212 0.00212 3.13995 D97 -0.00040 0.00000 0.00000 0.00019 0.00019 -0.00021 D98 -3.13516 0.00002 0.00000 0.00117 0.00117 -3.13400 D99 3.13893 -0.00002 0.00000 -0.00115 -0.00115 3.13778 D100 0.00416 -0.00000 0.00000 -0.00016 -0.00016 0.00400 D101 -3.12235 -0.00004 0.00000 -0.00220 -0.00220 -3.12455 D102 0.01142 0.00009 0.00000 0.00363 0.00364 0.01506 D103 -0.00162 -0.00000 0.00000 0.00019 0.00019 -0.00143 D104 3.13215 0.00013 0.00000 0.00602 0.00603 3.13818 D105 -0.01664 0.00008 0.00000 0.00363 0.00363 -0.01301 D106 3.12095 0.00004 0.00000 0.00215 0.00215 3.12310 D107 -3.13681 0.00003 0.00000 0.00114 0.00114 -3.13568 D108 0.00078 -0.00000 0.00000 -0.00034 -0.00034 0.00044 D109 -3.14034 -0.00002 0.00000 -0.00075 -0.00075 -3.14109 D110 0.00138 0.00000 0.00000 0.00003 0.00003 0.00141 D111 0.00917 -0.00015 0.00000 -0.00666 -0.00666 0.00251 D112 -3.13230 -0.00013 0.00000 -0.00589 -0.00589 -3.13819 D113 3.14153 0.00002 0.00000 0.00067 0.00067 -3.14098 D114 -0.00173 0.00003 0.00000 0.00135 0.00135 -0.00038 D115 -0.00019 -0.00000 0.00000 -0.00010 -0.00010 -0.00029 D116 3.13974 0.00001 0.00000 0.00058 0.00058 3.14031 D117 -0.00068 -0.00000 0.00000 -0.00004 -0.00004 -0.00072 D118 -3.14108 -0.00001 0.00000 -0.00049 -0.00049 -3.14157 D119 -3.14057 -0.00002 0.00000 -0.00074 -0.00074 -3.14131 D120 0.00221 -0.00003 0.00000 -0.00118 -0.00118 0.00103 D121 3.13804 -0.00003 0.00000 -0.00118 -0.00119 3.13686 D122 0.00038 0.00000 0.00000 0.00027 0.00027 0.00065 D123 -0.00471 -0.00002 0.00000 -0.00075 -0.00075 -0.00547 D124 3.14081 0.00001 0.00000 0.00070 0.00070 3.14151 Item Value Threshold Converged? Maximum Force 0.003705 0.000002 NO RMS Force 0.000558 0.000001 NO Maximum Displacement 0.173375 0.000006 NO RMS Displacement 0.043699 0.000004 NO Predicted change in Energy=-2.542448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980958 7.933924 6.674257 2 9 0 -1.986820 10.850296 2.817449 3 9 0 2.369852 9.369293 -0.043314 4 8 0 1.055456 8.398652 4.465132 5 7 0 1.105694 11.166081 5.108108 6 7 0 2.093058 10.891982 5.985703 7 7 0 2.727371 12.538429 4.576771 8 7 0 -0.493240 7.381783 6.479044 9 7 0 3.794212 4.285768 11.972807 10 6 0 3.040472 11.739714 5.628503 11 6 0 1.503206 12.145647 4.275689 12 6 0 -0.122836 10.409116 5.121867 13 6 0 -0.072008 9.177915 4.177042 14 6 0 -1.370575 8.327824 4.364323 15 6 0 -1.378714 7.110152 3.433475 16 6 0 -1.485655 7.871883 5.791397 17 6 0 -2.192209 7.252004 8.034085 18 6 0 -0.867857 7.029986 7.757041 19 6 0 3.002328 4.752962 11.261895 20 6 0 0.127024 6.454797 8.671769 21 6 0 -0.107629 6.388575 10.052641 22 6 0 0.829349 5.829538 10.904754 23 6 0 2.032077 5.329681 10.385625 24 6 0 2.282252 5.399679 9.008975 25 6 0 1.335838 5.957737 8.165110 26 6 0 0.058004 9.648169 2.732854 27 6 0 1.169387 9.286171 1.970875 28 6 0 1.291159 9.734045 0.664476 29 6 0 0.338839 10.544826 0.066828 30 6 0 -0.773487 10.914659 0.814749 31 6 0 -0.893092 10.464809 2.119097 32 1 0 3.987438 11.786380 6.149621 33 1 0 0.875240 12.536455 3.487010 34 1 0 0.891676 7.984034 5.331867 35 1 0 -2.231220 8.962184 4.134256 36 1 0 -2.739308 7.034689 8.940302 37 1 0 -1.023442 6.793545 10.470943 38 1 0 0.641483 5.784427 11.972159 39 1 0 3.213893 5.013964 8.608651 40 1 0 1.523536 6.006925 7.098339 41 1 0 1.933579 8.656182 2.408580 42 1 0 0.469307 10.876327 -0.957205 43 1 0 -1.550592 11.547152 0.399934 44 1 0 -0.950979 11.064935 4.847731 45 1 0 -0.268331 10.076742 6.151332 46 1 0 -0.493318 6.495568 3.611361 47 1 0 -2.269439 6.501689 3.608896 48 1 0 -1.379379 7.425716 2.387159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.936447 0.000000 3 F 8.707308 5.418295 0.000000 4 O 4.624807 4.240385 4.795401 0.000000 5 N 5.440624 3.861410 5.600330 2.841585 0.000000 6 N 5.913531 5.165751 6.224488 3.099266 1.349145 7 N 7.627970 5.307411 5.613950 4.466041 2.189861 8 N 2.555720 5.260099 7.395177 2.736480 4.330932 9 N 9.342730 12.662305 13.124717 8.987869 10.084193 10 C 7.199671 5.828101 6.183700 4.056651 2.084042 11 C 6.602989 3.998085 5.207015 3.778404 1.345542 12 C 4.087218 2.996568 5.828707 2.421082 1.443077 13 C 4.030581 2.883030 4.879622 1.400507 2.491319 14 C 2.843288 3.022490 5.873902 2.429158 3.839379 15 C 3.707891 3.839005 5.589591 2.941043 5.042543 16 C 1.737590 4.238688 7.151995 2.914397 4.246612 17 C 1.713555 6.340598 9.515235 4.959794 5.895550 18 C 2.540613 6.344006 8.763598 4.050808 5.293301 19 C 8.183193 11.548929 12.227768 7.954707 9.088147 20 C 3.979625 7.619831 9.459241 4.726135 5.987794 21 C 4.696552 8.705535 10.814384 6.050904 6.981772 22 C 6.069924 9.926900 11.608756 6.936873 7.883919 23 C 6.759204 10.193430 11.189072 6.739778 7.923001 24 C 6.290841 9.288122 9.884809 5.580805 7.060627 25 C 4.976212 7.973373 8.949085 4.441455 6.043599 26 C 5.263895 2.373515 3.623468 2.357327 3.007248 27 C 6.416832 3.622819 2.346271 2.649903 3.657916 28 C 7.590052 4.077555 1.340742 4.035321 4.672364 29 C 7.841937 3.614957 2.349260 4.946178 5.136976 30 C 6.934807 2.342461 3.606246 4.795896 4.693342 31 C 5.613737 1.353712 4.064847 3.683710 3.663483 32 H 7.979674 6.904447 6.841882 4.786515 3.126335 33 H 6.797948 3.388633 4.972722 4.255657 2.135179 34 H 4.099001 4.777395 5.744260 0.974660 3.197077 35 H 2.840956 2.314883 6.227977 3.351013 4.115890 36 H 2.449894 7.253581 10.595247 6.023934 6.821888 37 H 4.421216 8.715578 11.344537 6.554994 7.239634 38 H 6.768321 10.787944 12.657414 7.959962 8.734580 39 H 7.116475 9.728732 9.723055 5.769204 7.385585 40 H 4.917685 7.355737 7.938827 3.587929 5.545494 41 H 6.547544 4.511191 2.590492 2.250962 3.777888 42 H 8.877009 4.503471 2.591991 5.990341 6.105486 43 H 7.380278 2.553484 4.506597 5.764579 5.419222 44 H 4.154545 2.289341 6.150239 3.358754 2.075556 45 H 3.496207 3.829670 6.770091 2.722438 2.040324 46 H 4.199828 4.671670 5.460100 2.597952 5.158565 47 H 3.457455 4.429069 6.563902 3.922568 5.949430 48 H 4.604622 3.504552 4.872517 3.345594 5.250665 6 7 8 9 10 6 N 0.000000 7 N 2.257926 0.000000 8 N 4.387918 6.370399 0.000000 9 N 9.076420 11.133100 7.625549 0.000000 10 C 1.320544 1.357246 5.674690 9.817313 0.000000 11 C 2.200852 1.320419 5.615600 11.237083 2.087600 12 C 2.426841 3.599275 3.338244 9.988696 3.468961 13 C 3.301028 4.391965 2.950040 9.982720 4.284517 14 C 4.604404 5.879413 2.477247 10.045013 5.718084 15 C 5.733176 6.901685 3.183290 10.375765 6.766107 16 C 4.686783 6.403246 1.303052 8.885216 5.955878 17 C 5.984047 8.006346 2.306835 7.755599 7.301186 18 C 5.178771 7.306348 1.377452 6.858448 6.479757 19 C 8.145707 10.265475 6.481155 1.162217 8.975036 20 C 5.546968 7.780835 2.460096 5.389788 6.758698 21 C 6.454741 8.708794 3.729042 4.830445 7.623532 22 C 7.170939 9.415683 4.872948 3.509185 8.225453 23 C 7.092406 9.283979 5.084262 2.591143 8.045843 24 C 6.272269 8.414530 4.246486 3.508721 7.224856 25 C 5.447015 7.623519 2.866401 4.830905 6.539986 26 C 4.033552 4.345014 4.412971 11.317744 4.653435 27 C 4.421611 4.449179 5.168617 11.486182 4.785298 28 C 5.504482 5.023279 6.521228 12.799506 5.632439 29 C 6.183112 5.478971 7.198174 13.887683 6.297523 30 C 5.912391 5.389383 6.681615 13.758937 6.196711 31 C 4.904101 4.842294 5.354817 12.539815 5.423489 32 H 2.101307 2.151094 6.291699 9.497684 1.081890 33 H 3.229681 2.148946 6.115198 12.190282 3.147859 34 H 3.213562 4.968145 1.896500 8.136583 4.337102 35 H 5.084423 6.129680 3.319076 10.936982 6.143141 36 H 6.852746 8.900345 3.350087 7.709704 8.155436 37 H 6.828406 9.045084 4.069692 5.635098 8.026781 38 H 8.001989 10.230309 5.832106 3.490799 9.025661 39 H 6.533546 8.550458 4.887191 3.490642 7.358470 40 H 5.042429 7.104088 2.518163 5.646131 6.109532 41 H 4.221380 4.516969 4.907364 10.678807 4.593614 42 H 7.130272 6.203735 8.272614 14.888777 7.122350 43 H 6.701213 6.060492 7.444721 14.670584 6.960810 44 H 3.254390 3.971758 4.054173 10.919737 4.122695 45 H 2.503638 4.184898 2.724111 9.161288 3.739920 46 H 5.626304 6.915275 3.001497 9.652975 6.637591 47 H 6.629877 7.896020 3.488151 10.565661 7.727282 48 H 6.084599 6.913728 4.186967 11.336224 6.975097 11 12 13 14 15 11 C 0.000000 12 C 2.524989 0.000000 13 C 3.361319 1.552782 0.000000 14 C 4.779357 2.542146 1.563332 0.000000 15 C 5.862679 3.912935 2.556564 1.532733 0.000000 16 C 5.430996 2.956873 2.512023 1.502553 2.480215 17 C 7.192313 4.767670 4.804286 3.911473 4.674132 18 C 6.626593 4.349450 4.250101 3.667103 4.354379 19 C 10.281353 8.913960 8.900949 8.915067 9.275453 20 C 7.321555 5.319857 5.259045 4.930023 5.489668 21 C 8.313353 6.362195 6.504179 6.141066 6.778620 22 C 9.181057 7.437807 7.568763 7.338824 7.895285 23 C 9.168882 7.625710 7.601485 7.538102 7.945813 24 C 8.277620 6.781484 6.570021 6.594693 6.885825 25 C 7.310666 5.586039 5.315662 5.233352 5.575412 26 C 3.272055 2.513787 1.524376 2.538867 2.999427 27 C 3.687846 3.586028 2.533763 3.619175 3.656101 28 C 4.347602 4.724768 3.808625 4.769817 4.656221 29 C 4.651117 5.077891 4.350988 5.128904 5.106984 30 C 4.321663 4.385223 3.848814 4.432573 4.658144 31 C 3.635704 3.100487 2.562306 3.136198 3.635539 32 H 3.132427 4.455052 5.212893 6.622477 7.618409 33 H 1.081243 2.862601 3.557136 4.850355 5.876048 34 H 4.336877 2.637112 1.920328 2.484374 3.085811 35 H 4.909214 2.741217 2.170384 1.093642 2.155895 36 H 8.116615 5.728275 5.864857 4.948254 5.672923 37 H 8.567970 6.518900 6.797325 6.305975 7.053539 38 H 10.022142 8.300508 8.531628 8.270213 8.873999 39 H 8.518328 7.238722 6.911931 7.072011 7.229695 40 H 6.756602 5.098654 4.597272 4.608394 4.803269 41 H 3.980915 3.829302 2.724343 3.853594 3.796302 42 H 5.483001 6.125687 5.434899 6.180510 6.072671 43 H 4.970449 5.062634 4.697451 5.110075 5.377629 44 H 2.741933 1.091362 2.187066 2.810965 4.221776 45 H 3.307075 1.091531 2.178130 2.732592 4.173770 46 H 6.029165 4.211264 2.773533 2.166494 1.092375 47 H 6.821417 4.707969 3.509086 2.171036 1.092882 48 H 5.844107 4.237712 2.825439 2.173259 1.092867 16 17 18 19 20 16 C 0.000000 17 C 2.431690 0.000000 18 C 2.225808 1.371113 0.000000 19 C 7.732788 6.606601 5.696242 0.000000 20 C 3.592410 2.533973 1.468795 4.227573 0.000000 21 C 4.717771 3.027466 2.501827 3.716094 1.402232 22 C 5.973009 4.403858 3.772226 2.451204 2.422898 23 C 6.320139 5.202850 4.267331 1.428930 2.798645 24 C 5.537303 4.939870 3.761440 2.452020 2.423219 25 C 4.154431 3.760241 2.484455 3.717358 1.401787 26 C 3.859114 6.237637 5.740606 10.265313 6.743375 27 C 4.862699 7.225003 6.536088 10.499176 7.348821 28 C 6.120757 8.520887 7.891626 11.834043 8.730717 29 C 6.576024 8.984768 8.541053 12.882911 9.529859 30 C 5.876452 8.218675 7.955815 12.702998 9.079320 31 C 4.534334 6.855429 6.601898 11.462558 7.749732 32 H 6.738424 7.893022 6.984337 8.750700 7.049100 33 H 5.713340 7.616466 7.182809 11.205182 8.026713 34 H 2.423932 4.165116 3.144460 7.075303 3.752093 35 H 2.119136 4.258509 4.326282 9.793406 5.695377 36 H 3.491152 1.080635 2.214149 6.600185 2.936706 37 H 4.824376 2.741255 2.728622 4.582183 2.162255 38 H 6.861779 5.068729 4.647230 2.672448 3.406852 39 H 6.179837 5.879191 4.631444 2.674432 3.407161 40 H 3.773778 4.028970 2.683152 4.592870 2.150934 41 H 4.873371 7.116189 6.252887 9.734400 6.880209 42 H 7.641478 10.052994 9.618754 13.900295 10.601143 43 H 6.525312 8.782951 8.660135 13.596775 9.857471 44 H 3.372234 5.121713 4.975119 9.829097 6.085946 45 H 2.544176 3.901949 3.495776 8.072032 4.430281 46 H 2.762524 4.797804 4.196730 8.589930 5.098453 47 H 2.693522 4.489013 4.410288 9.456108 5.601600 48 H 3.434996 5.707770 5.408686 10.252020 6.535155 21 22 23 24 25 21 C 0.000000 22 C 1.384394 0.000000 23 C 2.410493 1.402108 0.000000 24 C 2.789029 2.426867 1.400946 0.000000 25 C 2.414952 2.789018 2.410371 1.385365 0.000000 26 C 8.014467 9.053004 9.006176 7.898522 6.690408 27 C 8.679964 9.585308 9.338418 8.116535 7.033827 28 C 10.064116 10.969127 10.698042 9.455139 8.397738 29 C 10.825443 11.829420 11.685134 10.498161 9.360425 30 C 10.308611 11.412088 11.430872 10.339144 9.113075 31 C 8.953980 10.081682 10.161773 9.121884 7.863593 32 H 7.819171 8.250381 7.965935 7.202327 6.713140 33 H 9.048203 10.000389 10.043244 9.132653 8.085561 34 H 5.082304 5.975183 5.821217 4.704649 3.511470 35 H 6.794143 8.063510 8.393473 7.538286 6.164283 36 H 2.929248 4.248149 5.268977 5.281480 4.285740 37 H 1.085215 2.133152 3.389155 3.873993 3.403182 38 H 2.147257 1.084749 2.158156 3.408902 3.873731 39 H 3.873909 3.409296 2.157313 1.084892 2.148145 40 H 3.396212 3.873262 3.394631 2.143579 1.084274 41 H 8.230446 9.021875 8.643411 7.368284 6.385651 42 H 11.903340 12.895960 12.722709 11.515433 10.400002 43 H 11.039376 12.194527 12.296604 11.251565 9.993548 44 H 7.047743 8.201615 8.512346 7.737239 6.505230 45 H 5.371091 6.468281 6.764296 6.045371 4.857454 46 H 6.453704 7.442220 7.323084 6.167577 4.936771 47 H 6.797652 7.955113 8.111763 7.147949 5.835495 48 H 7.839173 8.942913 8.944655 7.833315 6.550732 26 27 28 29 30 26 C 0.000000 27 C 1.395287 0.000000 28 C 2.409612 1.386398 0.000000 29 C 2.826757 2.428872 1.386168 0.000000 30 C 2.444279 2.786281 2.383106 1.390479 0.000000 31 C 1.395773 2.380121 2.724131 2.394966 1.384917 32 H 5.629093 5.626222 6.447388 7.200979 7.203275 33 H 3.094967 3.598546 3.999148 3.993990 3.534049 34 H 3.196752 3.615100 5.000666 5.880809 5.636106 35 H 2.770389 4.043428 5.004228 5.064971 4.117799 36 H 7.292987 8.301806 9.592731 10.026694 9.216465 37 H 8.318439 9.125395 10.496223 11.143317 10.501816 38 H 10.031635 10.609739 11.995218 12.825361 12.361602 39 H 8.121606 8.154252 9.438537 10.574455 10.557571 40 H 5.870596 6.096701 7.439087 8.452112 8.297329 41 H 2.146386 1.082803 2.148579 3.404992 3.869008 42 H 3.910764 3.404756 2.147114 1.084232 2.164678 43 H 3.411192 3.870165 3.381255 2.164617 1.084440 44 H 2.738244 3.992024 4.929307 4.979073 4.039682 45 H 3.460659 4.490908 5.714458 6.132613 5.425533 46 H 3.318829 3.639127 4.728237 5.445428 5.237165 47 H 4.010584 4.718260 5.638758 5.974640 5.433179 48 H 2.669246 3.182891 3.927823 4.250301 3.874571 31 32 33 34 35 31 C 0.000000 32 H 6.466161 0.000000 33 H 3.047933 4.163878 0.000000 34 H 4.434132 4.970946 4.912057 0.000000 35 H 2.847690 7.121059 4.779586 3.484756 0.000000 36 H 7.855131 8.695722 8.548262 5.206352 5.203025 37 H 9.124061 8.289218 9.239119 5.612044 6.805536 38 H 11.015613 9.006708 10.846302 6.999596 8.932149 39 H 9.417715 7.246435 9.396189 4.995130 8.078237 40 H 7.106734 6.353974 7.489776 2.725551 5.622947 41 H 3.368234 5.292624 4.164086 3.175367 4.518534 42 H 3.389559 7.982006 4.761497 6.935141 6.072872 43 H 2.135251 7.986608 4.048879 6.556253 4.592437 44 H 2.794448 5.157845 2.711459 3.622391 2.563128 45 H 4.098761 4.586331 3.802178 2.529143 3.027172 46 H 4.259290 7.383267 6.195219 2.663434 3.062339 47 H 4.451984 8.575066 6.806047 3.893408 2.516247 48 H 3.089405 7.872372 5.693209 3.760414 2.477643 36 37 38 39 40 36 H 0.000000 37 H 2.311970 0.000000 38 H 4.710102 2.458443 0.000000 39 H 6.295548 4.958835 4.303962 0.000000 40 H 4.756150 4.298875 4.957988 2.474737 0.000000 41 H 8.193199 8.787212 10.068691 7.303824 5.401901 42 H 11.091170 12.227018 13.896962 11.550137 9.471762 43 H 9.732074 11.148986 13.112230 11.522409 9.220250 44 H 6.015825 7.061908 9.009838 8.252572 6.063986 45 H 4.810215 5.478012 7.289290 6.617856 4.546539 46 H 5.807989 6.886486 8.467375 6.396208 4.057769 47 H 5.378546 6.980357 8.884374 7.568211 5.177612 48 H 6.704177 8.116274 9.932268 8.100720 5.712714 41 42 43 44 45 41 H 0.000000 42 H 4.289714 0.000000 43 H 4.952960 2.524247 0.000000 44 H 4.480204 5.979136 4.513864 0.000000 45 H 4.568872 7.191296 6.073292 1.772544 0.000000 46 H 3.464789 6.402304 6.078618 4.755753 4.396235 47 H 4.873188 6.891115 6.022531 4.908795 4.821765 48 H 3.534148 5.148702 4.578713 4.413825 4.736176 46 47 48 46 H 0.000000 47 H 1.776133 0.000000 48 H 1.774528 1.771630 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310498 0.0729643 0.0658500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5952841210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.032642 -0.012965 0.017053 Rot= 1.000000 0.000524 0.000364 -0.000610 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 2998 2529. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2928 908. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74661464 A.U. after 10 cycles NFock= 10 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 0.000736880 -0.000362988 -0.000408606 2 9 -0.000025634 -0.000475039 -0.000141807 3 9 0.000642835 -0.000234583 -0.000350903 4 8 0.002080765 0.001945267 -0.002598991 5 7 0.002209155 0.000536975 0.000883736 6 7 -0.000358614 -0.001053680 0.000992377 7 7 0.000565454 0.001127987 -0.000540526 8 7 -0.000827873 -0.000859145 0.000956865 9 7 -0.000095750 -0.000143761 0.000124710 10 6 -0.002029152 -0.000117931 -0.001257006 11 6 -0.000002071 -0.000337606 0.000416110 12 6 -0.000271091 -0.000126945 -0.000353131 13 6 -0.000176491 0.000157326 0.000120296 14 6 0.000458385 0.000004402 -0.000439951 15 6 -0.000211286 -0.000006095 -0.000074603 16 6 -0.002037284 0.000958373 0.000099595 17 6 0.000391715 0.000023635 -0.000149492 18 6 0.000137713 -0.000231795 0.000702943 19 6 0.000330230 0.000224659 -0.000171136 20 6 0.000179175 -0.000095578 -0.000003229 21 6 -0.000103447 0.000078795 -0.000244753 22 6 0.000342461 -0.000182276 0.000067292 23 6 -0.000442530 0.000034225 0.000032059 24 6 0.000279424 -0.000175141 0.000210563 25 6 -0.000394747 0.000234970 0.000071471 26 6 -0.000017266 -0.000356819 0.000243367 27 6 -0.000095655 -0.000167511 0.000092651 28 6 -0.000972036 0.000357131 0.000684500 29 6 0.000378651 -0.000125888 -0.000252533 30 6 -0.000079804 -0.000015415 0.000100421 31 6 -0.000370608 0.000011551 0.000180236 32 1 -0.000184412 -0.000053210 -0.000076241 33 1 0.000247387 0.000205338 0.000041428 34 1 -0.000505665 -0.001075538 0.001396225 35 1 -0.000114397 0.000132416 -0.000138387 36 1 -0.000006723 0.000047765 -0.000092120 37 1 0.000020217 -0.000041000 -0.000014513 38 1 0.000003298 0.000002700 -0.000067649 39 1 -0.000081402 0.000027886 0.000028291 40 1 0.000082638 -0.000113156 0.000048156 41 1 0.000067758 -0.000042730 0.000034183 42 1 -0.000095240 0.000033044 0.000041587 43 1 0.000029474 0.000005294 -0.000042179 44 1 0.000315770 0.000247109 -0.000005013 45 1 0.000152734 0.000042534 -0.000181774 46 1 -0.000050887 0.000001249 -0.000010654 47 1 -0.000077195 -0.000080406 -0.000012821 48 1 -0.000024860 0.000033605 0.000058957 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598991 RMS 0.000581131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002222083 RMS 0.000471059 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.33D-04 DEPred=-2.54D-04 R= 5.23D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5291D-01 Trust test= 5.23D-01 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00220 0.00255 0.00333 0.00507 0.00746 Eigenvalues --- 0.01094 0.01177 0.01286 0.01369 0.01489 Eigenvalues --- 0.01694 0.01707 0.01720 0.01725 0.01802 Eigenvalues --- 0.02008 0.02075 0.02081 0.02141 0.02149 Eigenvalues --- 0.02170 0.02183 0.02183 0.02187 0.02212 Eigenvalues --- 0.02213 0.02219 0.02228 0.02239 0.02242 Eigenvalues --- 0.02254 0.02265 0.02269 0.02279 0.02359 Eigenvalues --- 0.02471 0.02523 0.02557 0.04209 0.04392 Eigenvalues --- 0.04661 0.05163 0.05394 0.05586 0.05627 Eigenvalues --- 0.05835 0.06529 0.07233 0.09548 0.12733 Eigenvalues --- 0.15408 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16395 Eigenvalues --- 0.17269 0.17566 0.18603 0.21985 0.22099 Eigenvalues --- 0.22370 0.22861 0.23428 0.23527 0.23667 Eigenvalues --- 0.23815 0.24471 0.24526 0.24721 0.24990 Eigenvalues --- 0.24996 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26091 0.27389 0.29166 0.29337 Eigenvalues --- 0.30647 0.31289 0.33237 0.33949 0.34399 Eigenvalues --- 0.34486 0.34511 0.34550 0.34572 0.34861 Eigenvalues --- 0.35333 0.35419 0.35429 0.35454 0.35482 Eigenvalues --- 0.35505 0.35656 0.35816 0.35853 0.35932 Eigenvalues --- 0.36097 0.38932 0.41019 0.41709 0.42451 Eigenvalues --- 0.42964 0.43173 0.45045 0.45503 0.45777 Eigenvalues --- 0.46740 0.46759 0.47004 0.47064 0.47617 Eigenvalues --- 0.47801 0.48130 0.48237 0.49074 0.51959 Eigenvalues --- 0.52490 0.53945 0.54467 0.56816 0.59233 Eigenvalues --- 0.62163 0.64089 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.36344552D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.93822 0.06178 Iteration 1 RMS(Cart)= 0.05031923 RMS(Int)= 0.00045686 Iteration 2 RMS(Cart)= 0.00080917 RMS(Int)= 0.00000515 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28357 -0.00078 0.00008 -0.00228 -0.00221 3.28136 R2 3.23815 0.00015 0.00012 -0.00095 -0.00083 3.23732 R3 2.55815 -0.00019 0.00015 -0.00161 -0.00146 2.55669 R4 2.53364 0.00077 -0.00028 0.00358 0.00329 2.53693 R5 2.64658 0.00054 -0.00026 0.00324 0.00298 2.64956 R6 1.84184 0.00178 -0.00013 0.00350 0.00337 1.84521 R7 2.54951 -0.00098 -0.00014 0.00018 0.00004 2.54955 R8 2.54271 0.00021 0.00027 -0.00226 -0.00199 2.54072 R9 2.72702 0.00054 -0.00030 0.00371 0.00341 2.73043 R10 2.49547 -0.00001 -0.00003 0.00025 0.00022 2.49569 R11 2.56482 0.00002 -0.00004 0.00040 0.00035 2.56518 R12 2.49523 -0.00068 -0.00037 0.00281 0.00244 2.49767 R13 2.46241 0.00098 -0.00006 0.00161 0.00155 2.46396 R14 2.60301 0.00025 -0.00005 0.00084 0.00078 2.60379 R15 2.19627 0.00007 -0.00006 0.00057 0.00051 2.19678 R16 2.04448 -0.00020 -0.00006 0.00023 0.00016 2.04464 R17 2.04325 -0.00010 0.00002 -0.00039 -0.00037 2.04289 R18 2.93433 0.00030 0.00002 0.00057 0.00059 2.93492 R19 2.06237 -0.00009 0.00010 -0.00107 -0.00098 2.06140 R20 2.06269 -0.00021 0.00005 -0.00086 -0.00081 2.06189 R21 2.95427 0.00158 0.00016 0.00242 0.00258 2.95685 R22 2.88065 -0.00092 -0.00011 -0.00094 -0.00105 2.87960 R23 2.89644 0.00007 -0.00000 0.00016 0.00016 2.89660 R24 2.83941 0.00142 0.00003 0.00268 0.00271 2.84212 R25 2.06668 0.00020 0.00008 -0.00036 -0.00029 2.06640 R26 2.06429 -0.00004 -0.00003 0.00020 0.00017 2.06446 R27 2.06525 0.00011 0.00005 -0.00027 -0.00022 2.06503 R28 2.06522 -0.00005 -0.00001 -0.00003 -0.00004 2.06518 R29 2.59103 -0.00043 -0.00002 -0.00039 -0.00042 2.59061 R30 2.04210 -0.00008 -0.00004 0.00019 0.00015 2.04226 R31 2.77562 0.00019 0.00002 0.00019 0.00020 2.77582 R32 2.70029 0.00010 0.00011 -0.00089 -0.00078 2.69951 R33 2.64983 -0.00011 -0.00012 0.00099 0.00087 2.65071 R34 2.64899 -0.00016 -0.00014 0.00114 0.00099 2.64999 R35 2.61613 0.00021 0.00001 0.00016 0.00017 2.61629 R36 2.05076 -0.00004 0.00004 -0.00041 -0.00037 2.05039 R37 2.64960 -0.00028 -0.00012 0.00070 0.00058 2.65018 R38 2.04988 -0.00007 0.00001 -0.00018 -0.00018 2.04970 R39 2.64740 -0.00017 -0.00010 0.00068 0.00059 2.64799 R40 2.61796 0.00024 0.00003 0.00008 0.00011 2.61807 R41 2.05015 -0.00009 -0.00001 -0.00011 -0.00011 2.05004 R42 2.04898 -0.00004 0.00000 -0.00008 -0.00008 2.04890 R43 2.63671 -0.00033 -0.00007 0.00020 0.00012 2.63683 R44 2.63763 -0.00009 -0.00001 -0.00001 -0.00002 2.63761 R45 2.61991 -0.00021 0.00001 -0.00042 -0.00041 2.61951 R46 2.04620 0.00009 0.00001 0.00008 0.00009 2.04629 R47 2.61948 -0.00008 0.00001 -0.00022 -0.00021 2.61927 R48 2.62762 0.00018 0.00001 0.00014 0.00016 2.62778 R49 2.04890 -0.00004 -0.00001 0.00003 0.00002 2.04893 R50 2.61711 0.00004 -0.00003 0.00036 0.00033 2.61744 R51 2.04930 -0.00000 0.00001 -0.00009 -0.00008 2.04921 A1 1.56368 0.00056 -0.00004 0.00174 0.00170 1.56538 A2 1.85912 -0.00006 0.00042 -0.00423 -0.00381 1.85531 A3 1.91147 0.00082 0.00015 0.00074 0.00089 1.91235 A4 2.10629 -0.00030 -0.00037 0.00277 0.00240 2.10869 A5 2.26436 -0.00052 0.00022 -0.00334 -0.00312 2.26124 A6 1.79126 -0.00149 -0.00044 -0.00006 -0.00050 1.79076 A7 1.78801 -0.00128 -0.00029 -0.00085 -0.00114 1.78687 A8 1.95902 0.00083 0.00017 0.00088 0.00105 1.96007 A9 2.00632 0.00167 0.00050 0.00010 0.00060 2.00692 A10 2.12394 -0.00088 -0.00025 -0.00030 -0.00055 2.12340 A11 2.15290 -0.00078 -0.00026 0.00019 -0.00007 2.15284 A12 1.92771 0.00028 0.00007 0.00008 0.00015 1.92786 A13 2.14457 0.00016 0.00008 0.00010 0.00018 2.14475 A14 2.21086 -0.00045 -0.00015 -0.00022 -0.00038 2.21048 A15 1.96302 0.00083 0.00017 0.00086 0.00103 1.96406 A16 1.90540 -0.00047 0.00020 -0.00292 -0.00272 1.90268 A17 1.85688 -0.00034 -0.00034 0.00078 0.00043 1.85731 A18 1.92673 0.00014 -0.00012 0.00345 0.00333 1.93006 A19 1.91431 -0.00036 -0.00006 -0.00142 -0.00148 1.91283 A20 1.89520 0.00017 0.00015 -0.00094 -0.00079 1.89441 A21 1.92023 -0.00066 0.00014 -0.00163 -0.00149 1.91875 A22 1.91930 0.00170 0.00038 0.00686 0.00724 1.92655 A23 1.87326 -0.00066 -0.00037 -0.00168 -0.00204 1.87121 A24 1.90824 -0.00012 0.00021 -0.00079 -0.00058 1.90765 A25 1.91203 0.00107 -0.00004 0.00169 0.00164 1.91368 A26 1.93059 -0.00134 -0.00033 -0.00447 -0.00480 1.92579 A27 1.94298 -0.00046 -0.00006 0.00209 0.00201 1.94499 A28 1.92027 0.00222 0.00054 0.00829 0.00882 1.92909 A29 1.88921 -0.00073 -0.00027 -0.00384 -0.00410 1.88512 A30 1.91275 -0.00085 -0.00005 0.00108 0.00099 1.91374 A31 1.90591 0.00041 -0.00003 -0.00351 -0.00354 1.90237 A32 1.89182 -0.00061 -0.00015 -0.00444 -0.00458 1.88724 A33 1.92172 0.00004 -0.00018 0.00195 0.00176 1.92348 A34 1.92747 0.00006 0.00020 -0.00166 -0.00146 1.92601 A35 1.93056 -0.00009 -0.00005 0.00008 0.00003 1.93059 A36 1.89782 -0.00004 0.00006 -0.00065 -0.00059 1.89723 A37 1.89532 0.00003 -0.00011 0.00116 0.00105 1.89637 A38 1.89014 -0.00000 0.00008 -0.00090 -0.00082 1.88932 A39 1.98309 -0.00094 -0.00008 -0.00161 -0.00171 1.98137 A40 2.13844 -0.00050 -0.00021 0.00052 0.00028 2.13872 A41 2.16158 0.00143 0.00028 0.00094 0.00120 2.16278 A42 1.92697 0.00017 0.00006 -0.00032 -0.00027 1.92670 A43 2.10886 -0.00015 0.00008 -0.00117 -0.00109 2.10778 A44 2.24707 -0.00002 -0.00014 0.00148 0.00134 2.24841 A45 1.99194 -0.00062 -0.00011 -0.00067 -0.00078 1.99115 A46 2.08703 0.00048 0.00004 0.00091 0.00095 2.08799 A47 2.20411 0.00014 0.00007 -0.00023 -0.00016 2.20395 A48 2.11581 -0.00014 0.00009 -0.00121 -0.00113 2.11469 A49 2.09193 0.00029 0.00002 0.00053 0.00055 2.09249 A50 2.07544 -0.00014 -0.00011 0.00068 0.00057 2.07601 A51 2.10825 0.00008 0.00006 -0.00039 -0.00033 2.10792 A52 2.09807 -0.00003 -0.00013 0.00117 0.00103 2.09911 A53 2.07670 -0.00004 0.00007 -0.00075 -0.00068 2.07602 A54 2.09052 0.00002 0.00012 -0.00110 -0.00098 2.08953 A55 2.10047 -0.00002 0.00013 -0.00133 -0.00119 2.09928 A56 2.09216 -0.00000 -0.00026 0.00243 0.00218 2.09434 A57 2.09357 0.00009 0.00009 -0.00065 -0.00056 2.09301 A58 2.09614 -0.00007 0.00016 -0.00167 -0.00151 2.09463 A59 2.09347 -0.00002 -0.00025 0.00232 0.00207 2.09553 A60 2.09059 -0.00000 0.00019 -0.00179 -0.00160 2.08898 A61 2.09230 0.00001 -0.00025 0.00239 0.00214 2.09444 A62 2.10029 -0.00000 0.00006 -0.00060 -0.00054 2.09975 A63 2.10805 0.00007 -0.00001 0.00030 0.00029 2.10834 A64 2.08151 0.00010 -0.00015 0.00188 0.00173 2.08323 A65 2.09360 -0.00017 0.00016 -0.00219 -0.00203 2.09157 A66 2.10050 -0.00023 -0.00016 0.00098 0.00080 2.10131 A67 2.14001 -0.00004 0.00005 -0.00051 -0.00048 2.13953 A68 2.04252 0.00028 0.00011 -0.00031 -0.00021 2.04231 A69 2.09526 -0.00015 -0.00001 -0.00047 -0.00048 2.09478 A70 2.08558 0.00008 -0.00012 0.00141 0.00129 2.08687 A71 2.10235 0.00007 0.00012 -0.00094 -0.00081 2.10154 A72 2.07171 -0.00017 0.00011 -0.00149 -0.00138 2.07033 A73 2.07631 -0.00001 -0.00002 0.00018 0.00016 2.07647 A74 2.13517 0.00017 -0.00009 0.00131 0.00122 2.13639 A75 2.06377 -0.00010 0.00008 -0.00097 -0.00090 2.06287 A76 2.09830 0.00015 -0.00017 0.00211 0.00195 2.10024 A77 2.12112 -0.00005 0.00009 -0.00114 -0.00105 2.12007 A78 2.08207 -0.00004 -0.00001 0.00010 0.00008 2.08215 A79 2.12072 -0.00003 0.00010 -0.00118 -0.00108 2.11964 A80 2.08039 0.00007 -0.00009 0.00108 0.00099 2.08139 A81 2.08324 -0.00008 0.00009 -0.00103 -0.00095 2.08229 A82 2.05234 0.00024 -0.00001 0.00071 0.00069 2.05303 A83 2.14759 -0.00016 -0.00008 0.00035 0.00027 2.14786 A84 3.14391 -0.00028 -0.00026 -0.00838 -0.00865 3.13526 A85 3.13877 0.00027 0.00036 0.00713 0.00749 3.14625 D1 -0.00306 0.00018 0.00015 0.00694 0.00708 0.00402 D2 3.12522 -0.00015 -0.00042 -0.00505 -0.00546 3.11976 D3 0.00890 -0.00012 -0.00009 -0.00480 -0.00490 0.00400 D4 -3.10936 -0.00005 0.00012 -0.00412 -0.00400 -3.11336 D5 1.22343 0.00025 -0.00260 0.03717 0.03458 1.25800 D6 -0.87942 -0.00027 -0.00320 0.03483 0.03163 -0.84779 D7 -2.98052 0.00077 -0.00279 0.03731 0.03452 -2.94600 D8 0.00444 -0.00003 0.00005 -0.00166 -0.00162 0.00283 D9 3.10100 0.00004 0.00000 0.00191 0.00192 3.10292 D10 -0.00510 -0.00004 -0.00014 0.00090 0.00076 -0.00434 D11 -3.13814 0.00008 -0.00033 0.00575 0.00542 -3.13272 D12 -3.09632 -0.00012 -0.00006 -0.00333 -0.00339 -3.09971 D13 0.05383 -0.00000 -0.00026 0.00152 0.00127 0.05510 D14 -1.59056 0.00026 -0.00044 0.01115 0.01070 -1.57986 D15 2.54774 -0.00015 -0.00055 0.00824 0.00769 2.55544 D16 0.50567 0.00008 -0.00064 0.01041 0.00977 0.51544 D17 1.49582 0.00038 -0.00051 0.01570 0.01519 1.51101 D18 -0.64906 -0.00003 -0.00061 0.01280 0.01219 -0.63687 D19 -2.69113 0.00019 -0.00071 0.01496 0.01426 -2.67687 D20 -0.00251 0.00008 0.00005 0.00197 0.00202 -0.00049 D21 3.13223 0.00001 -0.00000 0.00033 0.00033 3.13256 D22 -0.00041 -0.00010 -0.00013 -0.00146 -0.00159 -0.00200 D23 -3.13503 -0.00003 -0.00008 0.00022 0.00014 -3.13489 D24 0.00328 0.00007 0.00015 0.00028 0.00044 0.00372 D25 3.13591 -0.00005 0.00036 -0.00480 -0.00443 3.13148 D26 -0.00373 -0.00018 -0.00016 -0.00704 -0.00719 -0.01092 D27 -3.13181 0.00017 0.00042 0.00513 0.00555 -3.12626 D28 0.01095 0.00008 0.00008 0.00325 0.00334 0.01428 D29 3.13786 0.00008 -0.00005 0.00419 0.00415 -3.14118 D30 0.92519 -0.00087 -0.00326 0.00315 -0.00011 0.92508 D31 3.03470 0.00074 -0.00256 0.01009 0.00754 3.04223 D32 -1.13019 -0.00032 -0.00286 0.00514 0.00228 -1.12791 D33 3.05805 -0.00079 -0.00297 0.00248 -0.00048 3.05756 D34 -1.11563 0.00082 -0.00227 0.00943 0.00716 -1.10847 D35 1.00267 -0.00024 -0.00257 0.00447 0.00190 1.00458 D36 -1.13751 -0.00073 -0.00289 0.00257 -0.00032 -1.13783 D37 0.97200 0.00088 -0.00219 0.00952 0.00732 0.97933 D38 3.09031 -0.00017 -0.00250 0.00456 0.00207 3.09237 D39 -1.04818 0.00028 0.00100 0.02666 0.02765 -1.02052 D40 1.07580 0.00042 0.00127 0.03509 0.03637 1.11218 D41 3.14013 0.00052 0.00123 0.03219 0.03342 -3.10963 D42 3.12493 0.00010 0.00044 0.02488 0.02531 -3.13294 D43 -1.03427 0.00024 0.00071 0.03331 0.03403 -1.00024 D44 1.03006 0.00034 0.00068 0.03040 0.03108 1.06114 D45 1.01791 -0.00030 0.00057 0.02612 0.02667 1.04458 D46 -3.14130 -0.00016 0.00084 0.03455 0.03539 -3.10591 D47 -1.07697 -0.00006 0.00081 0.03164 0.03244 -1.04453 D48 -0.00652 0.00024 -0.00131 -0.02753 -0.02883 -0.03535 D49 -3.12858 0.00005 -0.00115 -0.03740 -0.03855 3.11606 D50 2.07798 -0.00034 -0.00138 -0.02951 -0.03089 2.04709 D51 -1.04408 -0.00053 -0.00122 -0.03939 -0.04061 -1.08468 D52 -2.10044 -0.00065 -0.00135 -0.03225 -0.03360 -2.13404 D53 1.06069 -0.00084 -0.00120 -0.04212 -0.04332 1.01737 D54 0.99974 0.00094 -0.00008 0.00979 0.00971 1.00945 D55 3.09581 0.00096 0.00001 0.00917 0.00918 3.10499 D56 -1.09519 0.00094 0.00021 0.00703 0.00723 -1.08795 D57 -1.12860 -0.00098 -0.00069 -0.00279 -0.00348 -1.13208 D58 0.96747 -0.00096 -0.00061 -0.00340 -0.00401 0.96346 D59 3.05966 -0.00098 -0.00041 -0.00555 -0.00595 3.05370 D60 3.08472 0.00002 -0.00046 0.00406 0.00360 3.08831 D61 -1.10240 0.00004 -0.00038 0.00344 0.00307 -1.09934 D62 0.98978 0.00001 -0.00018 0.00130 0.00112 0.99091 D63 2.37786 -0.00002 -0.00127 0.00636 0.00508 2.38294 D64 -0.77841 -0.00040 -0.00190 -0.00689 -0.00880 -0.78721 D65 -1.76344 0.00030 -0.00102 0.01513 0.01412 -1.74931 D66 1.36348 -0.00008 -0.00164 0.00189 0.00024 1.36372 D67 0.31514 -0.00006 -0.00117 0.00888 0.00772 0.32286 D68 -2.84113 -0.00044 -0.00180 -0.00436 -0.00616 -2.84729 D69 -0.01303 0.00006 0.00003 0.00202 0.00205 -0.01098 D70 -3.13879 0.00006 0.00017 0.00099 0.00116 -3.13762 D71 3.10287 -0.00001 -0.00021 0.00122 0.00102 3.10389 D72 -0.02288 -0.00001 -0.00006 0.00020 0.00013 -0.02275 D73 2.86459 -0.00000 -0.00007 0.00043 0.00035 2.86495 D74 -0.27907 -0.00001 -0.00017 0.00123 0.00106 -0.27800 D75 -0.29362 -0.00001 -0.00022 0.00149 0.00127 -0.29235 D76 2.84591 -0.00001 -0.00032 0.00229 0.00197 2.84788 D77 3.12755 0.00002 -0.00013 0.00190 0.00177 3.12933 D78 -0.03353 0.00002 -0.00031 0.00346 0.00315 -0.03038 D79 -0.01199 0.00002 -0.00004 0.00111 0.00107 -0.01092 D80 3.11011 0.00002 -0.00021 0.00267 0.00245 3.11256 D81 -3.13086 -0.00002 0.00015 -0.00195 -0.00181 -3.13267 D82 0.00298 -0.00004 0.00021 -0.00302 -0.00282 0.00016 D83 0.00872 -0.00002 0.00005 -0.00117 -0.00112 0.00760 D84 -3.14063 -0.00004 0.00012 -0.00224 -0.00213 3.14043 D85 0.00670 -0.00000 -0.00002 0.00005 0.00003 0.00673 D86 3.13875 -0.00001 -0.00008 0.00031 0.00023 3.13898 D87 -3.11564 -0.00000 0.00016 -0.00151 -0.00135 -3.11699 D88 0.01641 -0.00001 0.00010 -0.00125 -0.00115 0.01526 D89 3.14062 -0.00003 0.00006 -0.00138 -0.00132 3.13929 D90 0.00200 -0.00002 0.00007 -0.00117 -0.00110 0.00090 D91 0.00852 -0.00002 0.00011 -0.00161 -0.00151 0.00702 D92 -3.13009 -0.00001 0.00012 -0.00140 -0.00128 -3.13138 D93 3.13935 0.00003 -0.00004 0.00132 0.00128 3.14063 D94 0.00134 0.00002 -0.00012 0.00190 0.00178 0.00312 D95 -0.00523 0.00002 -0.00005 0.00111 0.00106 -0.00417 D96 3.13995 0.00001 -0.00013 0.00169 0.00156 3.14151 D97 -0.00021 -0.00000 -0.00001 0.00007 0.00006 -0.00015 D98 -3.13400 0.00001 -0.00007 0.00113 0.00106 -3.13294 D99 3.13778 0.00001 0.00007 -0.00051 -0.00044 3.13734 D100 0.00400 0.00002 0.00001 0.00055 0.00056 0.00456 D101 -3.12455 -0.00002 0.00014 -0.00337 -0.00324 -3.12779 D102 0.01506 -0.00010 -0.00022 -0.00231 -0.00254 0.01252 D103 -0.00143 0.00015 -0.00001 0.00596 0.00595 0.00451 D104 3.13818 0.00008 -0.00037 0.00702 0.00665 -3.13836 D105 -0.01301 -0.00018 -0.00022 -0.00163 -0.00186 -0.01487 D106 3.12310 0.00006 -0.00013 0.00453 0.00440 3.12750 D107 -3.13568 -0.00036 -0.00007 -0.01121 -0.01128 3.13623 D108 0.00044 -0.00012 0.00002 -0.00504 -0.00502 -0.00458 D109 -3.14109 -0.00006 0.00005 -0.00265 -0.00261 3.13949 D110 0.00141 -0.00008 -0.00000 -0.00297 -0.00297 -0.00156 D111 0.00251 0.00001 0.00041 -0.00373 -0.00332 -0.00081 D112 -3.13819 -0.00001 0.00036 -0.00404 -0.00368 3.14132 D113 -3.14098 -0.00005 -0.00004 -0.00165 -0.00169 3.14051 D114 -0.00038 0.00002 -0.00008 0.00122 0.00114 0.00076 D115 -0.00029 -0.00003 0.00001 -0.00134 -0.00133 -0.00162 D116 3.14031 0.00004 -0.00004 0.00154 0.00150 -3.14137 D117 -0.00072 0.00007 0.00000 0.00236 0.00237 0.00164 D118 -3.14157 0.00011 0.00003 0.00360 0.00363 -3.13794 D119 -3.14131 -0.00000 0.00005 -0.00055 -0.00050 3.14137 D120 0.00103 0.00004 0.00007 0.00069 0.00076 0.00179 D121 3.13686 0.00025 0.00007 0.00694 0.00702 -3.13931 D122 0.00065 0.00001 -0.00002 0.00088 0.00086 0.00151 D123 -0.00547 0.00020 0.00005 0.00573 0.00578 0.00031 D124 3.14151 -0.00004 -0.00004 -0.00033 -0.00038 3.14114 Item Value Threshold Converged? Maximum Force 0.002222 0.000002 NO RMS Force 0.000471 0.000001 NO Maximum Displacement 0.229689 0.000006 NO RMS Displacement 0.050180 0.000004 NO Predicted change in Energy=-1.721810D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969805 7.927500 6.652173 2 9 0 -2.032501 10.774411 2.838776 3 9 0 2.346089 9.490839 -0.083478 4 8 0 1.097552 8.388026 4.411799 5 7 0 1.151858 11.145768 5.100727 6 7 0 2.165818 10.855287 5.942007 7 7 0 2.747366 12.546132 4.562080 8 7 0 -0.482238 7.373936 6.484263 9 7 0 3.737675 4.295842 12.042702 10 6 0 3.096629 11.719707 5.580738 11 6 0 1.516726 12.150995 4.285840 12 6 0 -0.074447 10.382142 5.127920 13 6 0 -0.040659 9.167346 4.160848 14 6 0 -1.338395 8.315125 4.355479 15 6 0 -1.350095 7.092995 3.430393 16 6 0 -1.466156 7.867994 5.785766 17 6 0 -2.196104 7.251097 8.022804 18 6 0 -0.869627 7.025930 7.759935 19 6 0 2.961728 4.763460 11.314267 20 6 0 0.114944 6.452345 8.686917 21 6 0 -0.136015 6.390847 10.065607 22 6 0 0.791559 5.835386 10.930398 23 6 0 2.000423 5.334932 10.425460 24 6 0 2.267210 5.398593 9.051308 25 6 0 1.329667 5.953167 8.195237 26 6 0 0.058521 9.660264 2.722370 27 6 0 1.171735 9.343921 1.942825 28 6 0 1.261556 9.810110 0.640480 29 6 0 0.274397 10.592247 0.061746 30 6 0 -0.842549 10.912126 0.825797 31 6 0 -0.930081 10.445265 2.126893 32 1 0 4.058003 11.759000 6.075601 33 1 0 0.861502 12.561344 3.530220 34 1 0 0.937197 7.934320 5.261432 35 1 0 -2.197617 8.948800 4.119013 36 1 0 -2.753861 7.038577 8.923743 37 1 0 -1.057050 6.795132 10.472439 38 1 0 0.590249 5.794163 11.995411 39 1 0 3.202683 5.011232 8.661819 40 1 0 1.530165 5.996331 7.130581 41 1 0 1.962314 8.734556 2.362615 42 1 0 0.379171 10.938659 -0.960314 43 1 0 -1.647761 11.517708 0.424775 44 1 0 -0.909185 11.041544 4.886375 45 1 0 -0.195852 10.030170 6.153533 46 1 0 -0.469361 6.472990 3.613080 47 1 0 -2.244994 6.491233 3.606974 48 1 0 -1.347741 7.403516 2.382593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850303 0.000000 3 F 8.721913 5.418412 0.000000 4 O 4.666343 4.238687 4.794013 0.000000 5 N 5.454571 3.923579 5.571441 2.843011 0.000000 6 N 5.954066 5.221347 6.180670 3.093559 1.349165 7 N 7.641092 5.381069 5.574679 4.475971 2.190161 8 N 2.553941 5.220739 7.457610 2.796288 4.337184 9 N 9.340076 12.648282 13.265322 9.052453 10.089547 10 C 7.233977 5.892360 6.133066 4.057440 2.083734 11 C 6.600485 4.072590 5.182202 3.788339 1.344489 12 C 4.090442 3.037767 5.814816 2.421345 1.444884 13 C 4.040274 2.880619 4.880115 1.402085 2.493917 14 C 2.843687 2.971575 5.887450 2.437689 3.843084 15 C 3.701314 3.790582 5.635489 2.937897 5.047252 16 C 1.736423 4.177649 7.184348 2.954795 4.250538 17 C 1.713115 6.270140 9.558231 5.017982 5.908963 18 C 2.539825 6.294537 8.828123 4.115230 5.303853 19 C 8.181036 11.528565 12.354583 8.016027 9.089420 20 C 3.978937 7.582383 9.546219 4.794686 5.997013 21 C 4.695018 8.662527 10.898382 6.121761 6.994135 22 C 6.068608 9.891594 11.708304 7.007263 7.893988 23 C 6.757386 10.169079 11.306141 6.804460 7.927083 24 C 6.291068 9.272674 10.009846 5.641795 7.062656 25 C 4.976394 7.952373 9.060098 4.505199 6.047372 26 C 5.255148 2.372182 3.624149 2.356341 3.009766 27 C 6.429351 3.621624 2.346614 2.648597 3.635848 28 C 7.588747 4.075929 1.342484 4.033864 4.657232 29 C 7.814055 3.614811 2.350766 4.945618 5.144672 30 C 6.883304 2.342443 3.607527 4.795257 4.723058 31 C 5.565768 1.352940 4.065705 3.682978 3.697143 32 H 8.025142 6.967115 6.783028 4.784974 3.126038 33 H 6.774808 3.470804 4.968985 4.271942 2.134163 34 H 4.147153 4.770166 5.742455 0.976442 3.222624 35 H 2.838350 2.235872 6.212890 3.355343 4.124247 36 H 2.448846 7.176603 10.637346 6.083752 6.836601 37 H 4.419878 8.663658 11.413833 6.626536 7.256900 38 H 6.765745 10.748286 12.753351 8.030981 8.745957 39 H 7.116383 9.722613 9.863106 5.822111 7.383752 40 H 4.920164 7.344537 8.057293 3.646797 5.547984 41 H 6.586155 4.510685 2.588942 2.251011 3.737383 42 H 8.844924 4.502914 2.594954 5.990108 6.113604 43 H 7.308754 2.554979 4.507478 5.764374 5.462667 44 H 4.130553 2.350715 6.140109 3.360562 2.074779 45 H 3.516344 3.861967 6.756675 2.720877 2.041882 46 H 4.195701 4.641678 5.540642 2.600102 5.164910 47 H 3.444046 4.356707 6.610228 3.926599 5.952697 48 H 4.597279 3.469861 4.907423 3.326619 5.257442 6 7 8 9 10 6 N 0.000000 7 N 2.258617 0.000000 8 N 4.407499 6.393492 0.000000 9 N 9.094808 11.180684 7.627488 0.000000 10 C 1.320661 1.357434 5.701787 9.863148 0.000000 11 C 2.200697 1.321709 5.625764 11.260770 2.087789 12 C 2.430101 3.600785 3.324946 9.969430 3.471289 13 C 3.300032 4.398893 2.968092 10.006547 4.286397 14 C 4.609664 5.885367 2.480033 10.050598 5.723799 15 C 5.729283 6.914232 3.187197 10.386594 6.767850 16 C 4.705269 6.413746 1.303873 8.887597 5.974674 17 C 6.028787 8.028194 2.306412 7.752603 7.344738 18 C 5.213709 7.333590 1.377867 6.857310 6.520094 19 C 8.161189 10.305724 6.481082 1.162488 9.015593 20 C 5.579114 7.815252 2.461228 5.388504 6.803227 21 C 6.498748 8.745868 3.729927 4.827362 7.678592 22 C 7.209164 9.455938 4.874199 3.505284 8.279942 23 C 7.113580 9.324084 5.084700 2.590989 8.089396 24 C 6.281205 8.454053 4.248666 3.510950 7.258737 25 C 5.459576 7.660083 2.868626 4.831999 6.573487 26 C 4.029248 4.352316 4.435263 11.365816 4.652061 27 C 4.389292 4.426880 5.219303 11.579061 4.752261 28 C 5.478710 5.007234 6.567005 12.905385 5.605372 29 C 6.182566 5.494201 7.223486 13.970766 6.300430 30 C 5.935411 5.432980 6.683327 13.804805 6.227260 31 C 4.930295 4.885427 5.349794 12.566886 5.455973 32 H 2.101168 2.151300 6.325313 9.560733 1.081977 33 H 3.229332 2.149755 6.118922 12.208736 3.147819 34 H 3.241102 5.003460 1.955542 8.189434 4.369697 35 H 5.098780 6.131064 3.319206 10.939038 6.151715 36 H 6.903714 8.923046 3.350194 7.706526 8.204687 37 H 6.884515 9.081845 4.070745 5.630414 8.089080 38 H 8.046185 10.271156 5.832552 3.486186 9.085265 39 H 6.528816 8.590104 4.889045 3.496909 7.382949 40 H 5.042441 7.139934 2.522952 5.647451 6.132932 41 H 4.165448 4.470130 4.981476 10.796211 4.533664 42 H 7.130294 6.220061 8.298856 14.982823 7.126007 43 H 6.739587 6.123078 7.432811 14.701513 7.009564 44 H 3.256485 3.967281 4.023292 10.877077 4.121722 45 H 2.510587 4.186325 2.692021 9.112489 3.744738 46 H 5.618949 6.937649 3.009246 9.669418 6.641987 47 H 6.629676 7.905548 3.487874 10.572302 7.730822 48 H 6.076944 6.925789 4.192096 11.350630 6.972091 11 12 13 14 15 11 C 0.000000 12 C 2.523840 0.000000 13 C 3.367971 1.553093 0.000000 14 C 4.782307 2.542988 1.564698 0.000000 15 C 5.876548 3.915018 2.559516 1.532815 0.000000 16 C 5.430604 2.947974 2.522045 1.503984 2.482312 17 C 7.194373 4.762901 4.820027 3.913706 4.672361 18 C 6.635534 4.338661 4.269225 3.670435 4.356636 19 C 10.298664 8.891504 8.920759 8.917966 9.282996 20 C 7.335468 5.305246 5.280222 4.933913 5.494344 21 C 8.325657 6.349408 6.525658 6.144439 6.781818 22 C 9.195811 7.422379 7.590873 7.342709 7.900527 23 C 9.186273 7.605481 7.622255 7.541480 7.952843 24 C 8.298665 6.761072 6.591385 6.599799 6.895692 25 C 7.330174 5.567386 5.337137 5.238430 5.584270 26 C 3.282460 2.515046 1.523819 2.535314 3.012701 27 C 3.672656 3.574311 2.533911 3.630437 3.693123 28 C 4.339759 4.716910 3.808136 4.774509 4.689035 29 C 4.670765 5.082514 4.351119 5.120793 5.121672 30 C 4.367250 4.402173 3.848357 4.410095 4.650515 31 C 3.682042 3.121259 2.561469 3.109793 3.621220 32 H 3.132889 4.457688 5.213634 6.628741 7.616840 33 H 1.081048 2.859644 3.568025 4.852935 5.899489 34 H 4.366690 2.651996 1.920375 2.478726 3.048317 35 H 4.906957 2.753218 2.168405 1.093491 2.153254 36 H 8.116950 5.724243 5.880331 4.949965 5.670133 37 H 8.578088 6.511224 6.818843 6.309258 7.054431 38 H 10.035196 8.285760 8.553174 8.273058 8.877580 39 H 8.542123 7.216280 6.931904 7.076840 7.240811 40 H 6.780311 5.081414 4.619755 4.615911 4.815595 41 H 3.945807 3.809179 2.726325 3.878415 3.847977 42 H 5.503265 6.130422 5.435081 6.171760 6.087512 43 H 5.032182 5.087671 4.697363 5.079633 5.357278 44 H 2.734332 1.090845 2.189371 2.810593 4.231468 45 H 3.304406 1.091103 2.177003 2.734919 4.168304 46 H 6.052841 4.210958 2.782695 2.167911 1.092463 47 H 6.829664 4.707837 3.511047 2.169969 1.092768 48 H 5.862259 4.246211 2.825200 2.173338 1.092847 16 17 18 19 20 16 C 0.000000 17 C 2.432638 0.000000 18 C 2.227614 1.370891 0.000000 19 C 7.733603 6.604945 5.694851 0.000000 20 C 3.594526 2.533771 1.468903 4.226048 0.000000 21 C 4.718928 3.026060 2.501527 3.715313 1.402693 22 C 5.974614 4.402780 3.772104 2.450717 2.423149 23 C 6.321418 5.201469 4.266343 1.428519 2.797530 24 C 5.540733 4.940725 3.762395 2.450864 2.423927 25 C 4.157973 3.761040 2.485398 3.715827 1.402313 26 C 3.862805 6.243558 5.760055 10.306696 6.772721 27 C 4.889276 7.258677 6.586274 10.583412 7.413555 28 C 6.138907 8.544159 7.936009 11.928494 8.794001 29 C 6.573848 8.980262 8.560930 12.954371 9.568583 30 C 5.852941 8.187317 7.948933 12.739177 9.088655 31 C 4.507444 6.824023 6.589892 11.482026 7.750446 32 H 6.763154 7.951518 7.037078 8.808122 7.108253 33 H 5.703771 7.598091 7.178308 11.216476 8.029243 34 H 2.460778 4.231967 3.214391 7.126703 3.821819 35 H 2.116894 4.256969 4.326349 9.793242 5.696137 36 H 3.491851 1.080717 2.214711 6.599903 2.937652 37 H 4.825278 2.739719 2.728749 4.581151 2.163136 38 H 6.862163 5.066363 4.646262 2.673989 3.406648 39 H 6.183108 5.879816 4.632074 2.674870 3.407575 40 H 3.780157 4.031821 2.686106 4.590488 2.152436 41 H 4.921716 7.178498 6.330115 9.843806 6.972665 42 H 7.638312 10.046222 9.639071 13.980988 10.642645 43 H 6.487959 8.731248 8.636326 13.617940 9.850280 44 H 3.345226 5.085355 4.938022 9.783460 6.045966 45 H 2.534546 3.901080 3.472745 8.021329 4.394935 46 H 2.767706 4.799245 4.202662 8.602508 5.107412 47 H 2.692433 4.480998 4.407337 9.460313 5.601486 48 H 3.436764 5.705693 5.411745 10.262369 6.541306 21 22 23 24 25 21 C 0.000000 22 C 1.384483 0.000000 23 C 2.410149 1.402416 0.000000 24 C 2.790853 2.428850 1.401257 0.000000 25 C 2.416210 2.790079 2.409568 1.385422 0.000000 26 C 8.040526 9.085084 9.045279 7.943273 6.731319 27 C 8.741306 9.655611 9.418800 8.203426 7.114408 28 C 10.123120 11.040912 10.785127 9.550646 8.482629 29 C 10.858058 11.875301 11.748408 10.571545 9.422756 30 C 10.310928 11.425698 11.460415 10.379243 9.144312 31 C 8.949415 10.085472 10.176913 9.145441 7.881003 32 H 7.894744 8.326338 8.026428 7.246830 6.756061 33 H 9.043304 10.000302 10.052984 9.152236 8.102442 34 H 5.158894 6.046810 5.878303 4.749948 3.561771 35 H 6.793769 8.063714 8.393739 7.540966 6.166940 36 H 2.928571 4.247862 5.268850 5.283651 4.287661 37 H 1.085018 2.132649 3.388589 3.875646 3.404551 38 H 2.146541 1.084656 2.159684 3.411219 3.874706 39 H 3.875675 3.411627 2.158851 1.084832 2.147819 40 H 3.397967 3.874281 3.393349 2.142363 1.084231 41 H 8.320579 9.120459 8.750335 7.480657 6.492753 42 H 11.938130 12.946138 12.793203 11.596965 10.468175 43 H 11.023417 12.190454 12.310550 11.277749 10.010458 44 H 7.003657 8.156398 8.468334 7.699288 6.469359 45 H 5.343460 6.433478 6.717011 5.992935 4.808088 46 H 6.461654 7.452489 7.335088 6.182027 4.950038 47 H 6.794984 7.955082 8.114946 7.155041 5.841222 48 H 7.843627 8.949895 8.954158 7.845976 6.561925 26 27 28 29 30 26 C 0.000000 27 C 1.395352 0.000000 28 C 2.409152 1.386183 0.000000 29 C 2.827387 2.429402 1.386058 0.000000 30 C 2.444602 2.786461 2.382444 1.390562 0.000000 31 C 1.395763 2.380015 2.723255 2.395245 1.385089 32 H 5.625363 5.589543 6.415515 7.200239 7.231393 33 H 3.116676 3.601094 4.009978 4.031419 3.596889 34 H 3.193398 3.613188 4.997698 5.877126 5.631135 35 H 2.747171 4.030440 4.980755 5.027244 4.066464 36 H 7.296558 8.334154 9.613397 10.016681 9.177921 37 H 8.337688 9.177043 10.541984 11.161243 10.490632 38 H 10.060754 10.676769 12.062874 12.865992 12.369590 39 H 8.171677 8.248746 9.546679 10.662263 10.610735 40 H 5.917977 6.184467 7.532494 8.524542 8.339371 41 H 2.147274 1.082849 2.147935 3.405008 3.869222 42 H 3.911429 3.405813 2.148201 1.084244 2.164139 43 H 3.411809 3.870321 3.380317 2.164014 1.084395 44 H 2.743594 3.984550 4.925056 4.987963 4.063187 45 H 3.460407 4.480099 5.706681 6.135709 5.438827 46 H 3.351229 3.704752 4.792576 5.489392 5.254917 47 H 4.016399 4.751974 5.666650 5.977816 5.407966 48 H 2.680659 3.210346 3.954121 4.264465 3.871586 31 32 33 34 35 31 C 0.000000 32 H 6.496090 0.000000 33 H 3.107554 4.164173 0.000000 34 H 4.429098 5.003047 4.940868 0.000000 35 H 2.795460 7.131496 4.770258 3.487312 0.000000 36 H 7.818495 8.763321 8.524195 5.276248 5.200365 37 H 9.109760 8.374719 9.226291 5.694679 6.804792 38 H 11.015072 9.091136 10.841023 7.074399 8.930934 39 H 9.450593 7.276844 9.424363 5.023893 8.081136 40 H 7.133212 6.380541 7.517253 2.757014 5.628762 41 H 3.368685 5.227374 4.149625 3.177165 4.520603 42 H 3.389458 7.981909 4.799025 6.931635 6.033153 43 H 2.135978 8.034040 4.126665 6.551025 4.533103 44 H 2.823248 5.157709 2.698941 3.633819 2.574583 45 H 4.114028 4.592408 3.795604 2.544058 3.052162 46 H 4.266144 7.382610 6.232665 2.613609 3.061449 47 H 4.421991 8.577369 6.819271 3.866015 2.510790 48 H 3.080918 7.863245 5.727215 3.713544 2.474944 36 37 38 39 40 36 H 0.000000 37 H 2.310171 0.000000 38 H 4.708162 2.456619 0.000000 39 H 6.297551 4.960440 4.307044 0.000000 40 H 4.759683 4.301137 4.958920 2.472333 0.000000 41 H 8.256334 8.868324 10.164607 7.421700 5.515263 42 H 11.077956 12.244974 13.941349 11.648693 9.550600 43 H 9.670498 11.117878 13.101423 11.563301 9.249467 44 H 5.977199 7.018403 8.962237 8.217426 6.036643 45 H 4.813221 5.464437 7.258736 6.559823 4.495065 46 H 5.808784 6.892021 8.476264 6.411739 4.074078 47 H 5.369038 6.974107 8.882026 7.577535 5.187731 48 H 6.700523 8.117896 9.937409 8.115298 5.727643 41 42 43 44 45 41 H 0.000000 42 H 4.290252 0.000000 43 H 4.953160 2.522345 0.000000 44 H 4.465094 5.987840 4.547318 0.000000 45 H 4.550533 7.194639 6.094217 1.771273 0.000000 46 H 3.548434 6.448111 6.083017 4.763025 4.379753 47 H 4.927714 6.893907 5.979007 4.911882 4.817470 48 H 3.567706 5.162798 4.566140 4.438075 4.737737 46 47 48 46 H 0.000000 47 H 1.775737 0.000000 48 H 1.775255 1.770998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328673 0.0726075 0.0652573 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2912181768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.018193 0.004023 -0.005037 Rot= 1.000000 -0.000056 0.000450 -0.000339 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3161 1762. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3125 1509. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74655678 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000086687 0.000503992 -0.000187194 2 9 -0.000012007 0.000947410 0.000150671 3 9 -0.000470942 0.000102829 0.000238896 4 8 -0.000759001 -0.000671780 0.001241192 5 7 0.000938983 -0.000340420 0.000980965 6 7 -0.000337000 -0.001233124 0.000788517 7 7 -0.000478349 0.000478888 -0.000649300 8 7 0.000082585 -0.000021011 -0.000812472 9 7 -0.000156021 0.000286163 -0.000488160 10 6 -0.002141110 0.000143901 -0.001142656 11 6 0.001372888 0.000675754 0.000401923 12 6 0.001136297 0.000078502 -0.000327616 13 6 -0.000800960 -0.000042326 0.000039974 14 6 0.000164265 0.000029518 0.000510699 15 6 0.000118178 0.000023184 0.000160147 16 6 -0.000120049 -0.000659607 0.000103712 17 6 -0.000039217 -0.000109904 -0.000191140 18 6 0.000557048 -0.000129843 -0.000174738 19 6 0.000249796 -0.000542816 0.000997415 20 6 0.000315170 -0.000071312 0.000024753 21 6 0.000303788 -0.000185803 -0.000600537 22 6 0.000404168 -0.000109244 -0.000499793 23 6 0.000095730 0.000110629 -0.000173118 24 6 -0.000546059 0.000146901 0.000484508 25 6 -0.000590931 0.000208020 0.000183341 26 6 -0.000252416 -0.000831389 -0.000371430 27 6 -0.000001646 0.000111408 0.000280854 28 6 0.000337950 0.000042839 -0.000160749 29 6 0.000217918 -0.000141539 -0.000087063 30 6 0.000005309 -0.000061275 0.000161076 31 6 0.000063345 -0.000004436 -0.000126232 32 1 -0.000221351 -0.000042867 -0.000113580 33 1 0.000188581 0.000104741 -0.000245919 34 1 0.000367608 0.000924800 -0.000066945 35 1 0.000195809 -0.000125810 0.000127195 36 1 0.000071718 -0.000008447 -0.000118132 37 1 -0.000081231 0.000104319 -0.000074128 38 1 0.000229144 -0.000086463 0.000013847 39 1 -0.000012924 0.000016114 0.000209629 40 1 -0.000135988 0.000115988 0.000009892 41 1 0.000020207 0.000012611 0.000055510 42 1 0.000055806 -0.000028889 0.000077912 43 1 -0.000054345 -0.000004546 0.000049099 44 1 -0.000341590 0.000359525 -0.000545533 45 1 0.000198263 0.000015804 0.000011278 46 1 -0.000095092 -0.000006787 -0.000154672 47 1 -0.000120835 -0.000136288 -0.000006577 48 1 0.000165197 0.000052085 0.000014675 ------------------------------------------------------------------- Cartesian Forces: Max 0.002141110 RMS 0.000445718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001929213 RMS 0.000425097 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= 5.79D-05 DEPred=-1.72D-04 R=-3.36D-01 Trust test=-3.36D-01 RLast= 1.53D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00207 0.00301 0.00333 0.00609 0.00792 Eigenvalues --- 0.01082 0.01176 0.01269 0.01459 0.01553 Eigenvalues --- 0.01695 0.01719 0.01721 0.01802 0.01812 Eigenvalues --- 0.02015 0.02074 0.02081 0.02141 0.02148 Eigenvalues --- 0.02179 0.02182 0.02183 0.02188 0.02210 Eigenvalues --- 0.02213 0.02219 0.02236 0.02242 0.02252 Eigenvalues --- 0.02263 0.02268 0.02279 0.02355 0.02466 Eigenvalues --- 0.02502 0.02534 0.02564 0.04196 0.04460 Eigenvalues --- 0.04822 0.05387 0.05450 0.05567 0.05628 Eigenvalues --- 0.05841 0.06560 0.07233 0.09550 0.12590 Eigenvalues --- 0.14895 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 0.16059 0.16480 Eigenvalues --- 0.17447 0.17662 0.19443 0.21944 0.22082 Eigenvalues --- 0.22315 0.22672 0.23306 0.23515 0.23682 Eigenvalues --- 0.23730 0.24381 0.24626 0.24866 0.24991 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26033 0.27322 0.28182 0.29161 0.29305 Eigenvalues --- 0.30576 0.31564 0.33455 0.34009 0.34426 Eigenvalues --- 0.34485 0.34522 0.34564 0.34703 0.35020 Eigenvalues --- 0.35330 0.35419 0.35428 0.35454 0.35482 Eigenvalues --- 0.35505 0.35657 0.35826 0.35852 0.35932 Eigenvalues --- 0.36093 0.38718 0.41056 0.41702 0.42459 Eigenvalues --- 0.42958 0.43127 0.44674 0.45510 0.46009 Eigenvalues --- 0.46742 0.46772 0.47005 0.47019 0.47620 Eigenvalues --- 0.47811 0.48137 0.48316 0.49182 0.51855 Eigenvalues --- 0.52331 0.53915 0.54444 0.56543 0.59545 Eigenvalues --- 0.62614 0.64188 1.26557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.87391174D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37197 0.34104 0.28699 Iteration 1 RMS(Cart)= 0.09122369 RMS(Int)= 0.00076518 Iteration 2 RMS(Cart)= 0.00234277 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28136 -0.00037 0.00174 -0.00413 -0.00239 3.27897 R2 3.23732 0.00030 0.00109 -0.00167 -0.00058 3.23673 R3 2.55669 0.00032 0.00159 -0.00287 -0.00128 2.55540 R4 2.53693 -0.00053 -0.00339 0.00633 0.00295 2.53987 R5 2.64956 -0.00025 -0.00308 0.00587 0.00279 2.65234 R6 1.84521 -0.00055 -0.00273 0.00534 0.00261 1.84781 R7 2.54955 -0.00115 -0.00069 0.00030 -0.00039 2.54916 R8 2.54072 0.00088 0.00249 -0.00408 -0.00158 2.53913 R9 2.73043 -0.00069 -0.00352 0.00628 0.00276 2.73319 R10 2.49569 -0.00006 -0.00028 0.00048 0.00020 2.49589 R11 2.56518 -0.00011 -0.00041 0.00067 0.00026 2.56544 R12 2.49767 -0.00180 -0.00326 0.00497 0.00171 2.49938 R13 2.46396 -0.00040 -0.00126 0.00239 0.00114 2.46510 R14 2.60379 -0.00045 -0.00073 0.00112 0.00039 2.60419 R15 2.19678 -0.00053 -0.00058 0.00097 0.00038 2.19717 R16 2.04464 -0.00025 -0.00040 0.00041 0.00001 2.04465 R17 2.04289 0.00010 0.00033 -0.00057 -0.00024 2.04264 R18 2.93492 -0.00034 -0.00030 0.00025 -0.00004 2.93488 R19 2.06140 0.00060 0.00106 -0.00140 -0.00034 2.06105 R20 2.06189 -0.00002 0.00073 -0.00151 -0.00078 2.06111 R21 2.95685 -0.00056 -0.00086 0.00174 0.00088 2.95773 R22 2.87960 -0.00021 0.00013 -0.00097 -0.00084 2.87876 R23 2.89660 0.00005 -0.00010 0.00029 0.00019 2.89679 R24 2.84212 -0.00115 -0.00157 0.00231 0.00074 2.84286 R25 2.06640 -0.00025 0.00055 -0.00124 -0.00069 2.06570 R26 2.06446 -0.00010 -0.00024 0.00034 0.00009 2.06455 R27 2.06503 0.00017 0.00037 -0.00046 -0.00010 2.06493 R28 2.06518 0.00000 -0.00001 -0.00001 -0.00001 2.06517 R29 2.59061 0.00034 0.00015 -0.00017 -0.00002 2.59059 R30 2.04226 -0.00013 -0.00027 0.00033 0.00007 2.04233 R31 2.77582 0.00011 -0.00005 0.00028 0.00024 2.77606 R32 2.69951 0.00048 0.00100 -0.00143 -0.00043 2.69908 R33 2.65071 -0.00053 -0.00111 0.00165 0.00054 2.65124 R34 2.64999 -0.00081 -0.00129 0.00175 0.00046 2.65044 R35 2.61629 0.00027 -0.00004 0.00035 0.00031 2.61661 R36 2.05039 0.00008 0.00040 -0.00069 -0.00029 2.05009 R37 2.65018 -0.00070 -0.00091 0.00107 0.00016 2.65034 R38 2.04970 -0.00003 0.00014 -0.00032 -0.00018 2.04952 R39 2.64799 -0.00046 -0.00082 0.00114 0.00032 2.64831 R40 2.61807 0.00032 0.00006 0.00022 0.00028 2.61835 R41 2.05004 -0.00009 0.00004 -0.00021 -0.00017 2.04986 R42 2.04890 -0.00003 0.00006 -0.00016 -0.00010 2.04880 R43 2.63683 -0.00026 -0.00042 0.00048 0.00006 2.63689 R44 2.63761 0.00037 -0.00005 0.00039 0.00033 2.63794 R45 2.61951 -0.00017 0.00031 -0.00081 -0.00050 2.61900 R46 2.04629 0.00003 -0.00002 0.00010 0.00008 2.04637 R47 2.61927 -0.00026 0.00019 -0.00060 -0.00042 2.61885 R48 2.62778 0.00014 -0.00003 0.00023 0.00020 2.62798 R49 2.04893 -0.00008 -0.00007 0.00003 -0.00004 2.04889 R50 2.61744 -0.00012 -0.00035 0.00060 0.00025 2.61769 R51 2.04921 0.00002 0.00010 -0.00017 -0.00007 2.04914 A1 1.56538 -0.00066 -0.00125 0.00174 0.00050 1.56588 A2 1.85531 -0.00014 0.00436 -0.00873 -0.00437 1.85094 A3 1.91235 0.00074 0.00013 0.00144 0.00156 1.91392 A4 2.10869 -0.00040 -0.00322 0.00536 0.00214 2.11083 A5 2.26124 -0.00034 0.00297 -0.00652 -0.00355 2.25769 A6 1.79076 -0.00164 -0.00172 -0.00017 -0.00189 1.78887 A7 1.78687 -0.00101 -0.00061 -0.00141 -0.00203 1.78484 A8 1.96007 -0.00015 0.00014 -0.00003 0.00012 1.96019 A9 2.00692 0.00169 0.00195 0.00014 0.00208 2.00900 A10 2.12340 -0.00087 -0.00080 -0.00051 -0.00131 2.12209 A11 2.15284 -0.00082 -0.00115 0.00037 -0.00078 2.15206 A12 1.92786 0.00021 0.00025 0.00001 0.00027 1.92813 A13 2.14475 0.00017 0.00026 0.00018 0.00044 2.14520 A14 2.21048 -0.00038 -0.00047 -0.00029 -0.00076 2.20972 A15 1.96406 0.00064 0.00015 0.00123 0.00138 1.96544 A16 1.90268 -0.00022 0.00264 -0.00610 -0.00346 1.89922 A17 1.85731 -0.00025 -0.00187 0.00281 0.00094 1.85825 A18 1.93006 -0.00037 -0.00266 0.00445 0.00178 1.93185 A19 1.91283 -0.00005 0.00065 -0.00134 -0.00069 1.91214 A20 1.89441 0.00026 0.00121 -0.00125 -0.00005 1.89436 A21 1.91875 -0.00015 0.00160 -0.00425 -0.00265 1.91610 A22 1.92655 -0.00079 -0.00278 0.00543 0.00265 1.92920 A23 1.87121 0.00051 -0.00045 0.00043 -0.00003 1.87119 A24 1.90765 0.00096 0.00135 0.00012 0.00147 1.90913 A25 1.91368 -0.00080 -0.00123 0.00135 0.00011 1.91379 A26 1.92579 0.00025 0.00147 -0.00310 -0.00163 1.92416 A27 1.94499 0.00035 -0.00152 0.00229 0.00078 1.94577 A28 1.92909 -0.00043 -0.00303 0.00657 0.00355 1.93264 A29 1.88512 0.00002 0.00134 -0.00272 -0.00139 1.88373 A30 1.91374 -0.00050 -0.00085 -0.00082 -0.00166 1.91208 A31 1.90237 -0.00013 0.00209 -0.00460 -0.00251 1.89986 A32 1.88724 0.00072 0.00217 -0.00101 0.00116 1.88839 A33 1.92348 0.00019 -0.00195 0.00419 0.00223 1.92572 A34 1.92601 0.00009 0.00184 -0.00309 -0.00126 1.92475 A35 1.93059 -0.00014 -0.00026 -0.00003 -0.00029 1.93030 A36 1.89723 -0.00009 0.00065 -0.00131 -0.00066 1.89657 A37 1.89637 -0.00010 -0.00117 0.00173 0.00057 1.89694 A38 1.88932 0.00005 0.00090 -0.00154 -0.00064 1.88868 A39 1.98137 0.00078 0.00071 -0.00083 -0.00012 1.98125 A40 2.13872 0.00115 -0.00117 0.00364 0.00245 2.14117 A41 2.16278 -0.00193 0.00056 -0.00322 -0.00267 2.16011 A42 1.92670 0.00036 0.00043 -0.00009 0.00034 1.92704 A43 2.10778 -0.00017 0.00106 -0.00243 -0.00136 2.10641 A44 2.24841 -0.00019 -0.00151 0.00255 0.00104 2.24945 A45 1.99115 -0.00033 -0.00003 -0.00085 -0.00088 1.99027 A46 2.08799 0.00020 -0.00040 0.00136 0.00096 2.08895 A47 2.20395 0.00014 0.00041 -0.00049 -0.00008 2.20387 A48 2.11469 0.00016 0.00112 -0.00197 -0.00086 2.11383 A49 2.09249 0.00016 -0.00024 0.00088 0.00065 2.09313 A50 2.07601 -0.00032 -0.00088 0.00109 0.00021 2.07622 A51 2.10792 0.00021 0.00051 -0.00059 -0.00008 2.10784 A52 2.09911 -0.00023 -0.00127 0.00194 0.00067 2.09978 A53 2.07602 0.00002 0.00073 -0.00131 -0.00058 2.07544 A54 2.08953 0.00022 0.00118 -0.00189 -0.00071 2.08882 A55 2.09928 0.00014 0.00137 -0.00222 -0.00085 2.09843 A56 2.09434 -0.00036 -0.00255 0.00412 0.00156 2.09590 A57 2.09301 0.00013 0.00079 -0.00124 -0.00045 2.09256 A58 2.09463 0.00041 0.00169 -0.00262 -0.00093 2.09370 A59 2.09553 -0.00054 -0.00248 0.00386 0.00139 2.09692 A60 2.08898 0.00038 0.00188 -0.00297 -0.00109 2.08789 A61 2.09444 -0.00038 -0.00251 0.00404 0.00153 2.09597 A62 2.09975 0.00000 0.00063 -0.00107 -0.00044 2.09931 A63 2.10834 0.00004 -0.00022 0.00052 0.00030 2.10864 A64 2.08323 -0.00020 -0.00180 0.00310 0.00130 2.08454 A65 2.09157 0.00015 0.00202 -0.00363 -0.00160 2.08997 A66 2.10131 -0.00099 -0.00125 0.00071 -0.00053 2.10078 A67 2.13953 0.00089 0.00053 0.00027 0.00081 2.14034 A68 2.04231 0.00009 0.00064 -0.00092 -0.00028 2.04203 A69 2.09478 0.00006 0.00027 -0.00055 -0.00028 2.09450 A70 2.08687 -0.00007 -0.00136 0.00254 0.00117 2.08804 A71 2.10154 0.00001 0.00109 -0.00198 -0.00089 2.10065 A72 2.07033 0.00004 0.00138 -0.00265 -0.00127 2.06906 A73 2.07647 -0.00006 -0.00019 0.00030 0.00011 2.07657 A74 2.13639 0.00002 -0.00119 0.00235 0.00116 2.13755 A75 2.06287 0.00001 0.00094 -0.00186 -0.00092 2.06195 A76 2.10024 -0.00006 -0.00200 0.00381 0.00181 2.10206 A77 2.12007 0.00005 0.00106 -0.00195 -0.00089 2.11918 A78 2.08215 0.00010 -0.00011 0.00041 0.00029 2.08244 A79 2.11964 0.00002 0.00116 -0.00218 -0.00103 2.11862 A80 2.08139 -0.00012 -0.00104 0.00178 0.00074 2.08212 A81 2.08229 0.00061 0.00101 -0.00108 -0.00007 2.08222 A82 2.05303 -0.00033 -0.00047 0.00051 0.00004 2.05307 A83 2.14786 -0.00028 -0.00054 0.00057 0.00003 2.14789 A84 3.13526 0.00050 0.00421 0.00062 0.00483 3.14010 A85 3.14625 -0.00023 -0.00303 0.00299 -0.00004 3.14621 D1 0.00402 -0.00012 -0.00377 0.00697 0.00320 0.00722 D2 3.11976 -0.00026 0.00148 -0.00983 -0.00836 3.11140 D3 0.00400 0.00010 0.00265 -0.00419 -0.00154 0.00246 D4 -3.11336 0.00005 0.00309 -0.00556 -0.00247 -3.11584 D5 1.25800 -0.00005 -0.03378 0.05673 0.02294 1.28095 D6 -0.84779 -0.00063 -0.03473 0.05585 0.02112 -0.82667 D7 -2.94600 -0.00079 -0.03464 0.05623 0.02159 -2.92441 D8 0.00283 0.00006 0.00124 -0.00169 -0.00045 0.00237 D9 3.10292 0.00009 -0.00120 0.00442 0.00322 3.10614 D10 -0.00434 -0.00006 -0.00111 0.00121 0.00011 -0.00424 D11 -3.13272 -0.00009 -0.00494 0.00866 0.00373 -3.12899 D12 -3.09971 -0.00009 0.00183 -0.00599 -0.00416 -3.10387 D13 0.05510 -0.00012 -0.00200 0.00146 -0.00054 0.05456 D14 -1.57986 -0.00011 -0.00879 0.01760 0.00881 -1.57105 D15 2.55544 0.00008 -0.00738 0.01545 0.00807 2.56351 D16 0.51544 0.00003 -0.00912 0.01850 0.00937 0.52481 D17 1.51101 -0.00006 -0.01190 0.02536 0.01346 1.52447 D18 -0.63687 0.00014 -0.01050 0.02322 0.01272 -0.62415 D19 -2.67687 0.00008 -0.01224 0.02626 0.01402 -2.66285 D20 -0.00049 -0.00005 -0.00102 0.00169 0.00067 0.00018 D21 3.13256 0.00001 -0.00021 0.00057 0.00037 3.13293 D22 -0.00200 0.00002 0.00039 -0.00100 -0.00061 -0.00261 D23 -3.13489 -0.00004 -0.00044 0.00015 -0.00029 -3.13518 D24 0.00372 0.00002 0.00044 -0.00016 0.00027 0.00400 D25 3.13148 0.00006 0.00445 -0.00795 -0.00350 3.12798 D26 -0.01092 0.00009 0.00379 -0.00772 -0.00394 -0.01486 D27 -3.12626 0.00018 -0.00152 0.00922 0.00768 -3.11857 D28 0.01428 -0.00002 -0.00171 0.00444 0.00274 0.01702 D29 -3.14118 -0.00004 -0.00282 0.00568 0.00286 -3.13832 D30 0.92508 0.00023 -0.01505 0.02217 0.00711 0.93219 D31 3.04223 -0.00023 -0.01661 0.02627 0.00966 3.05190 D32 -1.12791 0.00018 -0.01471 0.02336 0.00865 -1.11926 D33 3.05756 0.00013 -0.01347 0.01839 0.00492 3.06248 D34 -1.10847 -0.00033 -0.01503 0.02249 0.00746 -1.10100 D35 1.00458 0.00008 -0.01313 0.01958 0.00645 1.01103 D36 -1.13783 0.00018 -0.01323 0.01876 0.00553 -1.13229 D37 0.97933 -0.00028 -0.01478 0.02287 0.00808 0.98741 D38 3.09237 0.00013 -0.01289 0.01996 0.00707 3.09944 D39 -1.02052 -0.00049 -0.01274 -0.05708 -0.06982 -1.09035 D40 1.11218 -0.00118 -0.01696 -0.05195 -0.06891 1.04327 D41 -3.10963 -0.00055 -0.01526 -0.05107 -0.06632 3.10723 D42 -3.13294 -0.00042 -0.01385 -0.05532 -0.06917 3.08107 D43 -1.00024 -0.00111 -0.01806 -0.05019 -0.06826 -1.06850 D44 1.06114 -0.00048 -0.01636 -0.04930 -0.06567 0.99547 D45 1.04458 -0.00020 -0.01412 -0.05512 -0.06923 0.97535 D46 -3.10591 -0.00089 -0.01833 -0.04999 -0.06832 3.10896 D47 -1.04453 -0.00026 -0.01663 -0.04910 -0.06573 -1.11026 D48 -0.03535 0.00029 0.01204 0.00447 0.01650 -0.01885 D49 3.11606 0.00060 0.01886 -0.00235 0.01652 3.13258 D50 2.04709 -0.00004 0.01301 0.00037 0.01338 2.06046 D51 -1.08468 0.00027 0.01983 -0.00644 0.01339 -1.07129 D52 -2.13404 0.00079 0.01483 -0.00058 0.01425 -2.11979 D53 1.01737 0.00110 0.02165 -0.00740 0.01426 1.03163 D54 1.00945 -0.00030 -0.00647 0.01377 0.00730 1.01675 D55 3.10499 -0.00024 -0.00574 0.01285 0.00711 3.11209 D56 -1.08795 -0.00020 -0.00359 0.00891 0.00532 -1.08263 D57 -1.13208 0.00035 -0.00103 0.00445 0.00341 -1.12866 D58 0.96346 0.00042 -0.00030 0.00352 0.00323 0.96668 D59 3.05370 0.00045 0.00185 -0.00041 0.00144 3.05514 D60 3.08831 -0.00015 -0.00440 0.00886 0.00445 3.09277 D61 -1.09934 -0.00008 -0.00367 0.00794 0.00427 -1.09507 D62 0.99091 -0.00005 -0.00152 0.00400 0.00248 0.99339 D63 2.38294 -0.00003 -0.00909 0.00897 -0.00012 2.38282 D64 -0.78721 -0.00014 -0.00330 -0.00954 -0.01283 -0.80004 D65 -1.74931 -0.00022 -0.01359 0.01571 0.00212 -1.74719 D66 1.36372 -0.00032 -0.00779 -0.00279 -0.01059 1.35314 D67 0.32286 -0.00023 -0.01028 0.00912 -0.00117 0.32169 D68 -2.84729 -0.00034 -0.00448 -0.00939 -0.01387 -2.86117 D69 -0.01098 -0.00007 -0.00116 0.00087 -0.00028 -0.01127 D70 -3.13762 -0.00005 0.00006 -0.00048 -0.00043 -3.13805 D71 3.10389 -0.00001 -0.00159 0.00229 0.00070 3.10459 D72 -0.02275 0.00001 -0.00038 0.00094 0.00056 -0.02219 D73 2.86495 0.00004 -0.00056 0.00222 0.00165 2.86660 D74 -0.27800 0.00003 -0.00144 0.00366 0.00222 -0.27579 D75 -0.29235 0.00001 -0.00183 0.00362 0.00179 -0.29056 D76 2.84788 0.00001 -0.00271 0.00506 0.00235 2.85023 D77 3.12933 -0.00001 -0.00171 0.00322 0.00151 3.13083 D78 -0.03038 -0.00003 -0.00341 0.00594 0.00253 -0.02785 D79 -0.01092 0.00000 -0.00084 0.00179 0.00095 -0.00997 D80 3.11256 -0.00002 -0.00254 0.00451 0.00197 3.11453 D81 -3.13267 0.00001 0.00181 -0.00326 -0.00145 -3.13412 D82 0.00016 0.00004 0.00273 -0.00477 -0.00204 -0.00188 D83 0.00760 0.00001 0.00095 -0.00186 -0.00091 0.00669 D84 3.14043 0.00003 0.00187 -0.00336 -0.00149 3.13894 D85 0.00673 -0.00001 -0.00013 -0.00001 -0.00013 0.00659 D86 3.13898 -0.00002 -0.00050 0.00058 0.00008 3.13906 D87 -3.11699 0.00002 0.00157 -0.00273 -0.00116 -3.11814 D88 0.01526 0.00001 0.00120 -0.00214 -0.00094 0.01432 D89 3.13929 0.00001 0.00110 -0.00205 -0.00096 3.13834 D90 0.00090 0.00002 0.00100 -0.00174 -0.00074 0.00016 D91 0.00702 0.00001 0.00144 -0.00260 -0.00116 0.00586 D92 -3.13138 0.00002 0.00135 -0.00229 -0.00094 -3.13232 D93 3.14063 -0.00000 -0.00099 0.00199 0.00100 -3.14156 D94 0.00312 -0.00002 -0.00169 0.00296 0.00127 0.00439 D95 -0.00417 -0.00001 -0.00089 0.00168 0.00078 -0.00338 D96 3.14151 -0.00003 -0.00159 0.00265 0.00105 -3.14062 D97 -0.00015 -0.00000 -0.00009 0.00014 0.00005 -0.00010 D98 -3.13294 -0.00002 -0.00100 0.00162 0.00062 -3.13232 D99 3.13734 0.00002 0.00061 -0.00082 -0.00022 3.13712 D100 0.00456 -0.00000 -0.00030 0.00066 0.00035 0.00491 D101 -3.12779 0.00006 0.00267 -0.00304 -0.00037 -3.12816 D102 0.01252 0.00013 0.00055 0.00183 0.00238 0.01490 D103 0.00451 -0.00022 -0.00379 0.00341 -0.00038 0.00413 D104 -3.13836 -0.00015 -0.00591 0.00828 0.00238 -3.13599 D105 -0.01487 0.00035 0.00013 0.00329 0.00342 -0.01145 D106 3.12750 -0.00010 -0.00338 0.00405 0.00068 3.12818 D107 3.13623 0.00065 0.00676 -0.00332 0.00343 3.13966 D108 -0.00458 0.00020 0.00325 -0.00256 0.00069 -0.00389 D109 3.13949 0.00010 0.00185 -0.00191 -0.00006 3.13943 D110 -0.00156 0.00009 0.00186 -0.00219 -0.00033 -0.00190 D111 -0.00081 0.00003 0.00400 -0.00683 -0.00284 -0.00365 D112 3.14132 0.00002 0.00400 -0.00711 -0.00311 3.13821 D113 3.14051 0.00007 0.00087 -0.00040 0.00047 3.14099 D114 0.00076 -0.00006 -0.00110 0.00125 0.00014 0.00091 D115 -0.00162 0.00009 0.00087 -0.00012 0.00074 -0.00088 D116 -3.14137 -0.00004 -0.00111 0.00153 0.00041 -3.14095 D117 0.00164 -0.00012 -0.00147 0.00105 -0.00043 0.00122 D118 -3.13794 -0.00021 -0.00214 0.00084 -0.00130 -3.13924 D119 3.14137 0.00002 0.00053 -0.00062 -0.00009 3.14128 D120 0.00179 -0.00008 -0.00014 -0.00083 -0.00097 0.00082 D121 -3.13931 -0.00048 -0.00407 0.00108 -0.00299 3.14089 D122 0.00151 -0.00003 -0.00062 0.00033 -0.00029 0.00122 D123 0.00031 -0.00038 -0.00341 0.00128 -0.00213 -0.00182 D124 3.14114 0.00006 0.00003 0.00053 0.00056 -3.14148 Item Value Threshold Converged? Maximum Force 0.001929 0.000002 NO RMS Force 0.000425 0.000001 NO Maximum Displacement 0.350047 0.000006 NO RMS Displacement 0.091410 0.000004 NO Predicted change in Energy=-1.966576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965865 7.961927 6.712376 2 9 0 -2.002626 10.788261 2.770493 3 9 0 2.418939 9.328789 -0.000940 4 8 0 1.081708 8.460874 4.518185 5 7 0 1.105242 11.253012 5.071727 6 7 0 2.112071 11.006652 5.935029 7 7 0 2.687958 12.655042 4.499683 8 7 0 -0.487190 7.385585 6.505458 9 7 0 3.763969 4.160827 11.955789 10 6 0 3.034961 11.870198 5.551638 11 6 0 1.465290 12.232103 4.224883 12 6 0 -0.115588 10.478530 5.112493 13 6 0 -0.055507 9.220849 4.203287 14 6 0 -1.355493 8.372502 4.403497 15 6 0 -1.385808 7.161471 3.464185 16 6 0 -1.473314 7.906987 5.829175 17 6 0 -2.184755 7.249864 8.060166 18 6 0 -0.863670 7.015922 7.778527 19 6 0 2.981199 4.649685 11.248584 20 6 0 0.124474 6.413650 8.683449 21 6 0 -0.114565 6.326152 10.063142 22 6 0 0.816310 5.745604 10.907941 23 6 0 2.016039 5.245843 10.380785 24 6 0 2.271223 5.333957 9.005610 25 6 0 1.330137 5.913662 8.170084 26 6 0 0.076527 9.647408 2.746827 27 6 0 1.201828 9.285861 2.005156 28 6 0 1.321702 9.691457 0.685349 29 6 0 0.354640 10.454768 0.050770 30 6 0 -0.773856 10.819590 0.776967 31 6 0 -0.891948 10.413766 2.096135 32 1 0 3.989848 11.940227 6.055599 33 1 0 0.812368 12.607609 3.449592 34 1 0 0.890780 8.031069 5.375477 35 1 0 -2.212933 9.013197 4.181628 36 1 0 -2.735984 7.026317 8.962495 37 1 0 -1.028577 6.728443 10.487019 38 1 0 0.623549 5.684685 11.973492 39 1 0 3.199033 4.946324 8.598710 40 1 0 1.521792 5.975043 7.104747 41 1 0 1.977348 8.687038 2.466279 42 1 0 0.482025 10.753422 -0.983698 43 1 0 -1.563929 11.414249 0.331995 44 1 0 -0.949434 11.120934 4.826899 45 1 0 -0.253175 10.172562 6.150308 46 1 0 -0.510863 6.529031 3.631739 47 1 0 -2.285742 6.567433 3.641010 48 1 0 -1.389497 7.484630 2.420224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945143 0.000000 3 F 8.713956 5.418592 0.000000 4 O 4.631011 4.240787 4.792072 0.000000 5 N 5.486062 3.894935 5.582149 2.846577 0.000000 6 N 5.971604 5.195451 6.176173 3.090320 1.348958 7 N 7.673790 5.336342 5.602851 4.491262 2.190414 8 N 2.553196 5.274914 7.386125 2.750807 4.421360 9 N 9.339829 12.710081 13.095048 9.000160 10.235147 10 C 7.254778 5.855138 6.137538 4.062846 2.082078 11 C 6.637556 4.028197 5.215003 3.802017 1.343651 12 C 4.125166 3.023542 5.821763 2.420260 1.446344 13 C 4.043587 2.881137 4.879555 1.403560 2.496240 14 C 2.844783 2.986867 5.878765 2.441498 3.846958 15 C 3.699737 3.743699 5.583946 2.981274 5.052745 16 C 1.735157 4.235263 7.152720 2.924658 4.291685 17 C 1.712806 6.366637 9.513010 4.968094 5.981642 18 C 2.539848 6.372454 8.754712 4.062291 5.399659 19 C 8.180202 11.593044 12.196801 7.964390 9.234539 20 C 3.979006 7.656686 9.443581 4.738866 6.117669 21 C 4.693964 8.755451 10.803713 6.060912 7.118715 22 C 6.067924 9.979622 11.593589 6.947813 8.029721 23 C 6.756752 10.236435 11.163019 6.751257 8.068564 24 C 6.292236 9.321583 9.853854 5.597280 7.202094 25 C 4.977543 8.001538 8.922679 4.459414 6.177301 26 C 5.274711 2.371705 3.624726 2.357109 3.006889 27 C 6.424981 3.620976 2.346833 2.647706 3.644568 28 C 7.596022 4.074550 1.344042 4.032686 4.661075 29 C 7.849650 3.614528 2.351985 4.945911 5.139126 30 C 6.942637 2.342008 3.608541 4.796183 4.707848 31 C 5.623372 1.352261 4.066556 3.684485 3.680659 32 H 8.039911 6.930273 6.780046 4.788196 3.124295 33 H 6.819323 3.419853 5.023734 4.290670 2.133549 34 H 4.082375 4.770728 5.738049 0.977822 3.243328 35 H 2.841964 2.277363 6.248816 3.357527 4.101138 36 H 2.447703 7.282234 10.593289 6.031966 6.910720 37 H 4.418427 8.773578 11.342154 6.563658 7.372265 38 H 6.763806 10.846128 12.644759 7.968610 8.881028 39 H 7.117449 9.754671 9.683415 5.786693 7.523157 40 H 4.923487 7.373897 7.908431 3.614323 5.671300 41 H 6.556712 4.510862 2.587280 2.250253 3.759409 42 H 8.883126 4.502072 2.597504 5.990501 6.107877 43 H 7.388722 2.555501 4.508129 5.765935 5.442015 44 H 4.195277 2.334243 6.153515 3.361066 2.073422 45 H 3.544223 3.855232 6.759438 2.715808 2.043528 46 H 4.191724 4.594360 5.442310 2.655953 5.196284 47 H 3.440998 4.318952 6.559185 3.961599 5.958219 48 H 4.597315 3.378253 4.875156 3.385460 5.239742 6 7 8 9 10 6 N 0.000000 7 N 2.260322 0.000000 8 N 4.493737 6.470849 0.000000 9 N 9.265184 11.353546 7.627419 0.000000 10 C 1.320768 1.357572 5.781616 10.048831 0.000000 11 C 2.201058 1.322615 5.701047 11.410361 2.086893 12 C 2.432682 3.601751 3.412441 10.089353 3.472110 13 C 3.299457 4.405466 2.975657 10.014665 4.288134 14 C 4.616095 5.890577 2.479152 10.049090 5.729589 15 C 5.755488 6.917164 3.179164 10.374556 6.787693 16 C 4.740687 6.451958 1.304477 8.888096 6.009044 17 C 6.090351 8.101625 2.305919 7.752764 7.408484 18 C 5.308431 7.427285 1.378076 6.856831 6.612288 19 C 8.330684 10.474703 6.481676 1.162691 9.197494 20 C 5.709643 7.939165 2.462202 5.387888 6.932034 21 C 6.626183 8.880375 3.730732 4.828434 7.810866 22 C 7.354419 9.607766 4.875501 3.506878 8.433448 23 C 7.277423 9.483410 5.085549 2.590976 8.260807 24 C 6.452385 8.606703 4.250739 3.508287 7.432070 25 C 5.616532 7.794981 2.870577 4.829858 6.726292 26 C 4.019404 4.351774 4.422774 11.335995 4.643285 27 C 4.385608 4.447767 5.168806 11.482406 4.755703 28 C 5.469328 5.019824 6.516349 12.789657 5.600263 29 C 6.165845 5.484378 7.196636 13.891245 6.280694 30 C 5.913473 5.404781 6.685071 13.780313 6.197447 31 C 4.910473 4.859639 5.364311 12.569390 5.429762 32 H 2.100511 2.150989 6.402422 9.766388 1.081984 33 H 3.229503 2.150065 6.188434 12.345666 3.146791 34 H 3.264773 5.037657 1.895339 8.156868 4.400848 35 H 5.074833 6.114158 3.320767 10.941043 6.130234 36 H 6.965074 9.001022 3.350101 7.708452 8.270486 37 H 6.991949 9.207899 4.071580 5.631912 8.204144 38 H 8.185479 10.426193 5.833198 3.490658 9.236649 39 H 6.708522 8.745717 4.890802 3.493728 7.566479 40 H 5.199399 7.264206 2.526813 5.643699 6.281296 41 H 4.175043 4.514948 4.907412 10.664398 4.557466 42 H 7.112661 6.208845 8.268564 14.888377 7.104596 43 H 6.713650 6.081754 7.449909 14.700721 6.971539 44 H 3.257886 3.961209 4.121173 11.021812 4.118500 45 H 2.517228 4.187784 2.819244 9.272649 3.748628 46 H 5.677501 6.965185 2.998751 9.652584 6.692305 47 H 6.656571 7.907844 3.479831 10.560601 7.751110 48 H 6.084362 6.905284 4.184866 11.337234 6.972431 11 12 13 14 15 11 C 0.000000 12 C 2.522309 0.000000 13 C 3.373565 1.553070 0.000000 14 C 4.783852 2.544680 1.565164 0.000000 15 C 5.866748 3.915771 2.560666 1.532913 0.000000 16 C 5.469531 2.994977 2.525851 1.504375 2.481256 17 C 7.270139 4.836788 4.826385 3.913978 4.665745 18 C 6.727628 4.433624 4.277519 3.670563 4.348260 19 C 10.446216 9.012056 8.930473 8.917482 9.272362 20 C 7.451913 5.415960 5.290049 4.934106 5.484607 21 C 8.453488 6.461515 6.536104 6.144838 6.772005 22 C 9.335904 7.540308 7.601959 7.343373 7.890723 23 C 9.327715 7.725267 7.632395 7.541300 7.942390 24 C 8.431447 6.878944 6.601811 6.600399 6.886296 25 C 7.450206 5.681286 5.347240 5.238863 5.574843 26 C 3.285415 2.514765 1.523372 2.533895 2.972022 27 C 3.698235 3.579607 2.533160 3.623003 3.652076 28 C 4.359335 4.720687 3.807107 4.767770 4.631778 29 C 4.670726 5.083573 4.351342 5.119240 5.052363 30 C 4.347079 4.398457 3.848593 4.413418 4.580116 31 C 3.659848 3.115339 2.561791 3.115373 3.562707 32 H 3.132109 4.458768 5.214496 6.635569 7.645235 33 H 1.080920 2.856452 3.576508 4.852390 5.873041 34 H 4.393474 2.659324 1.919652 2.471247 3.097110 35 H 4.888000 2.722603 2.167504 1.093123 2.151221 36 H 8.197309 5.797135 5.886509 4.949994 5.663273 37 H 8.701953 6.616815 6.829659 6.310234 7.045235 38 H 10.179300 8.402416 8.563975 8.273198 8.867171 39 H 8.672878 7.331148 6.941422 7.076879 7.231251 40 H 6.888222 5.189556 4.630508 4.617720 4.807852 41 H 3.990285 3.819983 2.726656 3.867760 3.825439 42 H 5.502965 6.131577 5.435304 6.169855 6.014530 43 H 4.999962 5.081970 4.698216 5.086530 5.284738 44 H 2.725437 1.090663 2.190507 2.810344 4.210079 45 H 3.301831 1.090691 2.176171 2.739831 4.191037 46 H 6.064819 4.236440 2.789248 2.169653 1.092512 47 H 6.819064 4.708663 3.511512 2.169106 1.092716 48 H 5.826242 4.223102 2.823703 2.173210 1.092840 16 17 18 19 20 16 C 0.000000 17 C 2.432135 0.000000 18 C 2.228371 1.370881 0.000000 19 C 7.734513 6.604091 5.694154 0.000000 20 C 3.595812 2.533826 1.469028 4.225206 0.000000 21 C 4.719292 3.025036 2.501281 3.714777 1.402978 22 C 5.975602 4.402160 3.772171 2.450269 2.423486 23 C 6.322533 5.200774 4.265870 1.428290 2.796916 24 C 5.543625 4.941690 3.763282 2.450148 2.424470 25 C 4.160834 3.761913 2.486179 3.714944 1.402554 26 C 3.864187 6.252454 5.755580 10.280770 6.760398 27 C 4.866292 7.230310 6.538404 10.492915 7.349143 28 C 6.120081 8.523177 7.889709 11.821816 8.726224 29 C 6.574388 8.992795 8.545652 12.883666 9.534504 30 C 5.873440 8.232774 7.968551 12.720964 9.095701 31 C 4.534039 6.873957 6.620855 11.488830 7.773464 32 H 6.794441 8.008965 7.125581 9.007579 7.238078 33 H 5.743049 7.677602 7.267445 11.351505 8.138280 34 H 2.410431 4.156531 3.143767 7.092038 3.761111 35 H 2.117817 4.260657 4.329815 9.795974 5.699782 36 H 3.491076 1.080752 2.215276 6.600058 2.938613 37 H 4.825170 2.738292 2.728694 4.580340 2.163674 38 H 6.862076 5.064630 4.645616 2.674926 3.406589 39 H 6.186007 5.880604 4.632655 2.675309 3.407806 40 H 3.785519 4.034413 2.688464 4.588881 2.153410 41 H 4.881047 7.118998 6.251719 9.717861 6.874201 42 H 7.638113 10.058733 9.620623 13.897129 10.602603 43 H 6.521356 8.800690 8.676778 13.623121 9.879448 44 H 3.407120 5.192805 5.056737 9.927990 6.179384 45 H 2.593202 3.990078 3.603912 8.182651 4.548500 46 H 2.766551 4.788787 4.190154 8.587361 5.092813 47 H 2.691191 4.472678 4.398009 9.449529 5.590973 48 H 3.436038 5.700570 5.404405 10.250846 6.532006 21 22 23 24 25 21 C 0.000000 22 C 1.384648 0.000000 23 C 2.409863 1.402499 0.000000 24 C 2.791919 2.430038 1.401424 0.000000 25 C 2.416813 2.790721 2.409075 1.385570 0.000000 26 C 8.037147 9.076075 9.022904 7.911695 6.702545 27 C 8.684694 9.588620 9.334659 8.109717 7.028124 28 C 10.066337 10.969346 10.688641 9.440134 8.384095 29 C 10.840352 11.843460 11.687701 10.492148 9.353956 30 C 10.337248 11.441617 11.449170 10.347717 9.118832 31 C 8.988109 10.117203 10.188191 9.140621 7.879178 32 H 8.026484 8.484687 8.210842 7.436333 6.918424 33 H 9.168149 10.134797 10.182626 9.268420 8.207317 34 H 5.088386 5.986406 5.837534 4.728415 3.533592 35 H 6.798203 8.068257 8.396827 7.544220 6.169947 36 H 2.928053 4.247798 5.269095 5.285647 4.289436 37 H 1.084863 2.132313 3.388078 3.876576 3.405230 38 H 2.146097 1.084559 2.160631 3.412647 3.875257 39 H 3.876651 3.413029 2.159856 1.084740 2.147612 40 H 3.398977 3.874871 3.392408 2.141475 1.084177 41 H 8.225704 9.014527 8.630337 7.354751 6.375255 42 H 11.915927 12.907403 12.721560 11.504699 10.389142 43 H 11.076308 12.233140 12.322482 11.265431 10.003385 44 H 7.148789 8.306088 8.611410 7.830924 6.594620 45 H 5.488566 6.586109 6.878868 6.159337 4.972384 46 H 6.446795 7.437625 7.319934 6.168200 4.936044 47 H 6.783510 7.943955 8.104103 7.146071 5.832196 48 H 7.834648 8.940421 8.943175 7.835405 6.551735 26 27 28 29 30 26 C 0.000000 27 C 1.395383 0.000000 28 C 2.408753 1.385917 0.000000 29 C 2.828056 2.429752 1.385837 0.000000 30 C 2.444895 2.786413 2.381689 1.390670 0.000000 31 C 1.395940 2.379988 2.722553 2.395660 1.385223 32 H 5.614184 5.587916 6.404338 7.174907 7.198101 33 H 3.130196 3.643087 4.050235 4.049226 3.585532 34 H 3.191451 3.609753 4.993984 5.874884 5.629667 35 H 2.775338 4.058567 5.017733 5.072923 4.114087 36 H 7.308548 8.307615 9.595777 10.036189 9.232645 37 H 8.345789 9.135486 10.505998 11.167546 10.539804 38 H 10.056528 10.614641 11.998492 12.844350 12.396861 39 H 8.129869 8.142197 9.416047 10.559394 10.557403 40 H 5.879330 6.088491 7.420272 8.437344 8.293397 41 H 2.148054 1.082892 2.147193 3.404811 3.869196 42 H 3.912098 3.406625 2.149080 1.084225 2.163690 43 H 3.412365 3.870259 3.379310 2.163469 1.084359 44 H 2.747830 3.994703 4.934966 4.995577 4.064921 45 H 3.459504 4.481691 5.707668 6.136240 5.437145 46 H 3.294294 3.630316 4.694725 5.383665 5.160212 47 H 3.983231 4.714765 5.613297 5.913782 5.345033 48 H 2.633155 3.183030 3.902624 4.180675 3.768456 31 32 33 34 35 31 C 0.000000 32 H 6.468336 0.000000 33 H 3.090224 4.163298 0.000000 34 H 4.428255 5.034710 4.965874 0.000000 35 H 2.838287 7.110117 4.754800 3.467403 0.000000 36 H 7.875416 8.822323 8.610095 5.199004 5.203649 37 H 9.165544 8.484384 9.353024 5.613255 6.810342 38 H 11.055456 9.245823 10.982687 7.007905 8.935198 39 H 9.429344 7.483815 9.534406 5.023238 8.083282 40 H 7.114393 6.540293 7.606206 2.759673 5.632333 41 H 3.369192 5.245628 4.206538 3.174013 4.539521 42 H 3.389475 7.953931 4.816761 6.929458 6.080441 43 H 2.136519 7.992542 4.097597 6.550435 4.583222 44 H 2.821429 5.155332 2.685353 3.637938 2.540740 45 H 4.111268 4.597483 3.789288 2.548527 3.010063 46 H 4.194576 7.443960 6.223603 2.694688 3.061127 47 H 4.373051 8.606984 6.791072 3.903959 2.505859 48 H 2.988716 7.874366 5.670337 3.772502 2.473278 36 37 38 39 40 36 H 0.000000 37 H 2.308277 0.000000 38 H 4.706649 2.455311 0.000000 39 H 6.299456 4.961285 4.308996 0.000000 40 H 4.762884 4.302529 4.959418 2.470491 0.000000 41 H 8.195994 8.786578 10.061510 7.286437 5.392386 42 H 11.098362 12.249886 13.914054 11.529400 9.451823 43 H 9.752599 11.196780 13.158169 11.526423 9.218286 44 H 6.087759 7.164999 9.115969 8.340393 6.146198 45 H 4.896080 5.591983 7.403996 6.725027 4.656246 46 H 5.797881 6.877693 8.460772 6.398366 4.062066 47 H 5.360177 6.962344 8.869807 7.568985 5.181285 48 H 6.695102 8.110195 9.927592 8.103783 5.718323 41 42 43 44 45 41 H 0.000000 42 H 4.290486 0.000000 43 H 4.953129 2.520648 0.000000 44 H 4.479110 5.995596 4.546185 0.000000 45 H 4.555665 7.195273 6.092013 1.770762 0.000000 46 H 3.493778 6.335105 5.988540 4.765116 4.436768 47 H 4.903738 6.824291 5.912886 4.891464 4.839924 48 H 3.575409 5.076837 4.453429 4.382744 4.736003 46 47 48 46 H 0.000000 47 H 1.775318 0.000000 48 H 1.775651 1.770543 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2288784 0.0721632 0.0654630 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.0329326475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.025109 -0.002548 0.000284 Rot= 1.000000 -0.000142 -0.000377 0.000748 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3536 3359. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2799 370. Error on total polarization charges = 0.00856 SCF Done: E(RPBE1PBE) = -1793.74657767 A.U. after 10 cycles NFock= 10 Conv=0.95D-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 -0.000400033 0.000796152 -0.000193499 2 9 -0.000623355 0.000518051 0.000504399 3 9 -0.001416815 0.000453766 0.000692039 4 8 -0.002205207 0.000479130 0.000221921 5 7 -0.000535123 -0.001485552 0.001241050 6 7 -0.000259678 -0.000760937 0.000348592 7 7 -0.001353736 -0.000404176 -0.000464358 8 7 -0.000472793 0.000785677 0.000641606 9 7 -0.000598505 0.000537371 -0.000624841 10 6 -0.001334915 0.000234444 -0.000816689 11 6 0.002177576 0.001593412 0.000293888 12 6 0.001505105 0.000037270 -0.000343175 13 6 0.000889604 -0.000271825 0.000263427 14 6 0.000619332 -0.000001938 0.000280466 15 6 -0.000135033 -0.000278460 0.000249712 16 6 0.000450529 -0.000612061 -0.000544077 17 6 -0.000026576 -0.000199915 -0.000107419 18 6 0.000421411 -0.000051345 -0.000187228 19 6 0.000951951 -0.000967993 0.001135011 20 6 0.000362210 -0.000026427 0.000089119 21 6 0.000542822 -0.000343380 -0.000762700 22 6 0.000267875 0.000029933 -0.001032000 23 6 0.000154459 0.000082549 0.000058344 24 6 -0.001082050 0.000368011 0.000645679 25 6 -0.000605078 0.000175454 0.000231253 26 6 0.000022573 -0.000103517 -0.000653610 27 6 -0.000203157 0.000031315 0.000282361 28 6 0.001456520 -0.000341255 -0.000918834 29 6 0.000013732 -0.000092032 0.000018497 30 6 0.000078138 -0.000093025 0.000172614 31 6 0.000642880 0.000086433 -0.000341165 32 1 -0.000173907 -0.000017191 -0.000115639 33 1 0.000167697 0.000011826 -0.000355641 34 1 0.001108318 -0.000425451 -0.000656560 35 1 -0.000192393 0.000298836 -0.000123569 36 1 0.000143636 -0.000071727 -0.000116659 37 1 -0.000150671 0.000208459 -0.000111366 38 1 0.000363245 -0.000150558 0.000067763 39 1 0.000058911 -0.000018904 0.000322106 40 1 -0.000278175 0.000258019 -0.000117757 41 1 -0.000029178 0.000183859 0.000197184 42 1 0.000178560 -0.000082160 0.000091929 43 1 -0.000133346 0.000006818 0.000120635 44 1 -0.000416044 0.000262921 -0.000533647 45 1 -0.000037670 -0.000337679 0.000691391 46 1 0.000139614 0.000176095 0.000021287 47 1 -0.000111013 -0.000316539 0.000055562 48 1 0.000057753 -0.000161750 0.000182596 ------------------------------------------------------------------- Cartesian Forces: Max 0.002205207 RMS 0.000588675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002280608 RMS 0.000427649 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.09D-05 DEPred=-1.97D-04 R= 1.06D-01 Trust test= 1.06D-01 RLast= 2.16D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.00242 0.00331 0.00461 0.00627 0.00821 Eigenvalues --- 0.01107 0.01177 0.01274 0.01506 0.01600 Eigenvalues --- 0.01702 0.01719 0.01770 0.01802 0.01821 Eigenvalues --- 0.02019 0.02080 0.02086 0.02141 0.02148 Eigenvalues --- 0.02181 0.02183 0.02186 0.02190 0.02213 Eigenvalues --- 0.02218 0.02221 0.02236 0.02243 0.02252 Eigenvalues --- 0.02263 0.02269 0.02283 0.02356 0.02473 Eigenvalues --- 0.02496 0.02539 0.02567 0.04200 0.04508 Eigenvalues --- 0.04913 0.05381 0.05456 0.05578 0.05636 Eigenvalues --- 0.05902 0.06578 0.07243 0.09591 0.12612 Eigenvalues --- 0.15498 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16055 0.16377 0.16517 Eigenvalues --- 0.17620 0.18786 0.20112 0.21911 0.22055 Eigenvalues --- 0.22322 0.22739 0.23228 0.23521 0.23700 Eigenvalues --- 0.23733 0.24328 0.24620 0.24928 0.24991 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25154 Eigenvalues --- 0.26225 0.27334 0.28125 0.29151 0.29247 Eigenvalues --- 0.30548 0.31234 0.33512 0.34125 0.34426 Eigenvalues --- 0.34483 0.34563 0.34649 0.34678 0.35261 Eigenvalues --- 0.35369 0.35420 0.35430 0.35454 0.35492 Eigenvalues --- 0.35505 0.35664 0.35839 0.35869 0.35960 Eigenvalues --- 0.36070 0.39426 0.41154 0.41731 0.42464 Eigenvalues --- 0.42965 0.43082 0.44789 0.45512 0.46363 Eigenvalues --- 0.46745 0.46814 0.47005 0.47020 0.47662 Eigenvalues --- 0.47852 0.48141 0.48382 0.49354 0.51979 Eigenvalues --- 0.52290 0.53973 0.54432 0.56795 0.59730 Eigenvalues --- 0.63147 0.64204 1.26757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.12887552D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31996 0.23042 0.15731 0.29230 Iteration 1 RMS(Cart)= 0.05206571 RMS(Int)= 0.00023193 Iteration 2 RMS(Cart)= 0.00074089 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27897 0.00009 0.00298 0.00000 0.00298 3.28195 R2 3.23673 0.00035 0.00134 0.00000 0.00135 3.23808 R3 2.55540 0.00091 0.00222 0.00000 0.00222 2.55762 R4 2.53987 -0.00163 -0.00483 0.00000 -0.00483 2.53504 R5 2.65234 -0.00102 -0.00447 0.00000 -0.00447 2.64787 R6 1.84781 -0.00060 -0.00391 0.00000 -0.00391 1.84390 R7 2.54916 -0.00090 -0.00043 0.00000 -0.00043 2.54873 R8 2.53913 0.00132 0.00324 0.00000 0.00324 2.54237 R9 2.73319 -0.00156 -0.00481 0.00000 -0.00481 2.72838 R10 2.49589 -0.00008 -0.00038 0.00000 -0.00038 2.49551 R11 2.56544 -0.00030 -0.00053 0.00000 -0.00053 2.56491 R12 2.49938 -0.00228 -0.00402 0.00000 -0.00402 2.49536 R13 2.46510 -0.00053 -0.00176 0.00000 -0.00176 2.46334 R14 2.60419 -0.00069 -0.00086 0.00000 -0.00086 2.60332 R15 2.19717 -0.00101 -0.00076 0.00000 -0.00076 2.19641 R16 2.04465 -0.00021 -0.00038 0.00000 -0.00038 2.04427 R17 2.04264 0.00016 0.00043 0.00000 0.00043 2.04308 R18 2.93488 -0.00072 -0.00016 0.00000 -0.00016 2.93472 R19 2.06105 0.00061 0.00112 0.00000 0.00112 2.06218 R20 2.06111 0.00076 0.00112 0.00000 0.00112 2.06223 R21 2.95773 -0.00068 -0.00099 0.00000 -0.00099 2.95675 R22 2.87876 0.00000 0.00050 0.00000 0.00050 2.87926 R23 2.89679 0.00015 -0.00020 0.00000 -0.00020 2.89659 R24 2.84286 -0.00083 -0.00159 0.00000 -0.00159 2.84127 R25 2.06570 0.00035 0.00097 0.00000 0.00097 2.06668 R26 2.06455 0.00001 -0.00028 0.00000 -0.00028 2.06427 R27 2.06493 0.00027 0.00040 0.00000 0.00040 2.06533 R28 2.06517 -0.00022 -0.00000 0.00000 -0.00000 2.06516 R29 2.59059 0.00008 0.00009 0.00000 0.00009 2.59068 R30 2.04233 -0.00016 -0.00029 0.00000 -0.00029 2.04204 R31 2.77606 -0.00013 -0.00017 0.00000 -0.00017 2.77589 R32 2.69908 0.00073 0.00117 0.00000 0.00117 2.70024 R33 2.65124 -0.00085 -0.00133 0.00000 -0.00133 2.64991 R34 2.65044 -0.00114 -0.00144 0.00000 -0.00144 2.64901 R35 2.61661 0.00018 -0.00022 0.00000 -0.00022 2.61638 R36 2.05009 0.00016 0.00054 0.00000 0.00054 2.05063 R37 2.65034 -0.00084 -0.00093 0.00000 -0.00093 2.64941 R38 2.04952 0.00001 0.00023 0.00000 0.00023 2.04975 R39 2.64831 -0.00063 -0.00094 0.00000 -0.00094 2.64736 R40 2.61835 0.00030 -0.00011 0.00000 -0.00011 2.61824 R41 2.04986 -0.00006 0.00014 0.00000 0.00014 2.05000 R42 2.04880 0.00008 0.00011 0.00000 0.00011 2.04891 R43 2.63689 -0.00042 -0.00044 0.00000 -0.00044 2.63645 R44 2.63794 -0.00003 -0.00028 0.00000 -0.00028 2.63766 R45 2.61900 0.00006 0.00058 0.00000 0.00058 2.61958 R46 2.04637 -0.00004 -0.00005 0.00000 -0.00005 2.04632 R47 2.61885 -0.00015 0.00043 0.00000 0.00043 2.61929 R48 2.62798 0.00019 -0.00014 0.00000 -0.00014 2.62785 R49 2.04889 -0.00009 -0.00004 0.00000 -0.00004 2.04885 R50 2.61769 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1.93185 -0.00039 -0.00329 0.00000 -0.00329 1.92855 A19 1.91214 -0.00016 0.00085 0.00000 0.00085 1.91299 A20 1.89436 0.00023 0.00111 0.00000 0.00111 1.89547 A21 1.91610 0.00068 0.00315 0.00000 0.00315 1.91924 A22 1.92920 -0.00010 -0.00326 0.00000 -0.00325 1.92595 A23 1.87119 -0.00047 -0.00083 0.00000 -0.00083 1.87036 A24 1.90913 -0.00097 0.00027 0.00000 0.00027 1.90939 A25 1.91379 -0.00007 -0.00102 0.00000 -0.00102 1.91277 A26 1.92416 0.00095 0.00170 0.00000 0.00170 1.92586 A27 1.94577 0.00053 -0.00170 0.00000 -0.00169 1.94408 A28 1.93264 -0.00078 -0.00382 0.00000 -0.00382 1.92882 A29 1.88373 0.00007 0.00153 0.00000 0.00153 1.88526 A30 1.91208 0.00015 0.00045 0.00000 0.00046 1.91254 A31 1.89986 0.00008 0.00316 0.00000 0.00316 1.90302 A32 1.88839 -0.00006 0.00056 0.00000 0.00055 1.88895 A33 1.92572 -0.00035 -0.00317 0.00000 -0.00317 1.92254 A34 1.92475 0.00025 0.00245 0.00000 0.00245 1.92720 A35 1.93030 0.00016 -0.00006 0.00000 -0.00006 1.93024 A36 1.89657 0.00002 0.00100 0.00000 0.00100 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0.00000 0.00175 2.10018 A56 2.09590 -0.00060 -0.00325 0.00000 -0.00325 2.09265 A57 2.09256 0.00031 0.00101 0.00000 0.00101 2.09357 A58 2.09370 0.00055 0.00207 0.00000 0.00207 2.09577 A59 2.09692 -0.00086 -0.00307 0.00000 -0.00307 2.09385 A60 2.08789 0.00060 0.00235 0.00000 0.00235 2.09024 A61 2.09597 -0.00063 -0.00319 0.00000 -0.00319 2.09278 A62 2.09931 0.00003 0.00084 0.00000 0.00084 2.10015 A63 2.10864 -0.00004 -0.00037 0.00000 -0.00037 2.10827 A64 2.08454 -0.00037 -0.00239 0.00000 -0.00239 2.08215 A65 2.08997 0.00040 0.00277 0.00000 0.00277 2.09273 A66 2.10078 -0.00028 -0.00076 0.00000 -0.00075 2.10002 A67 2.14034 -0.00002 -0.00010 0.00000 -0.00010 2.14024 A68 2.04203 0.00030 0.00080 0.00000 0.00080 2.04283 A69 2.09450 -0.00004 0.00037 0.00000 0.00037 2.09487 A70 2.08804 -0.00016 -0.00194 0.00000 -0.00194 2.08610 A71 2.10065 0.00021 0.00156 0.00000 0.00157 2.10221 A72 2.06906 0.00026 0.00201 0.00000 0.00201 2.07107 A73 2.07657 -0.00012 -0.00024 0.00000 -0.00024 2.07633 A74 2.13755 -0.00014 -0.00177 0.00000 -0.00177 2.13578 A75 2.06195 0.00009 0.00141 0.00000 0.00141 2.06336 A76 2.10206 -0.00024 -0.00290 0.00000 -0.00290 2.09916 A77 2.11918 0.00015 0.00148 0.00000 0.00148 2.12066 A78 2.08244 -0.00000 -0.00030 0.00000 -0.00030 2.08215 A79 2.11862 0.00018 0.00167 0.00000 0.00167 2.12029 A80 2.08212 -0.00017 -0.00137 0.00000 -0.00137 2.08075 A81 2.08222 0.00016 0.00089 0.00000 0.00089 2.08311 A82 2.05307 0.00005 -0.00038 0.00000 -0.00038 2.05269 A83 2.14789 -0.00020 -0.00052 0.00000 -0.00052 2.14738 A84 3.14010 0.00008 -0.00064 0.00000 -0.00064 3.13946 A85 3.14621 -0.00024 -0.00163 0.00000 -0.00163 3.14458 D1 0.00722 -0.00034 -0.00467 0.00000 -0.00467 0.00255 D2 3.11140 0.00003 0.00616 0.00000 0.00617 3.11757 D3 0.00246 0.00027 0.00281 0.00000 0.00281 0.00528 D4 -3.11584 0.00014 0.00407 0.00000 0.00407 -3.11177 D5 1.28095 -0.00015 -0.04344 0.00000 -0.04344 1.23751 D6 -0.82667 0.00067 -0.04372 0.00000 -0.04372 -0.87040 D7 -2.92441 -0.00014 -0.04340 0.00000 -0.04340 -2.96781 D8 0.00237 0.00005 0.00126 0.00000 0.00126 0.00363 D9 3.10614 0.00008 -0.00305 0.00000 -0.00306 3.10309 D10 -0.00424 -0.00002 -0.00106 0.00000 -0.00106 -0.00530 D11 -3.12899 -0.00017 -0.00653 0.00000 -0.00653 -3.13552 D12 -3.10387 -0.00003 0.00405 0.00000 0.00404 -3.09983 D13 0.05456 -0.00018 -0.00143 0.00000 -0.00143 0.05312 D14 -1.57105 -0.00005 -0.01291 0.00000 -0.01291 -1.58396 D15 2.56351 0.00008 -0.01155 0.00000 -0.01155 2.55196 D16 0.52481 -0.00007 -0.01381 0.00000 -0.01381 0.51100 D17 1.52447 -0.00002 -0.01839 0.00000 -0.01839 1.50608 D18 -0.62415 0.00010 -0.01703 0.00000 -0.01703 -0.64118 D19 -2.66285 -0.00005 -0.01929 0.00000 -0.01929 -2.68214 D20 0.00018 -0.00008 -0.00111 0.00000 -0.00112 -0.00093 D21 3.13293 0.00001 -0.00040 0.00000 -0.00040 3.13253 D22 -0.00261 0.00007 0.00051 0.00000 0.00051 -0.00210 D23 -3.13518 -0.00002 -0.00023 0.00000 -0.00023 -3.13541 D24 0.00400 -0.00003 0.00034 0.00000 0.00034 0.00434 D25 3.12798 0.00013 0.00607 0.00000 0.00607 3.13405 D26 -0.01486 0.00030 0.00517 0.00000 0.00517 -0.00969 D27 -3.11857 -0.00007 -0.00572 0.00000 -0.00571 -3.12428 D28 0.01702 -0.00009 -0.00296 0.00000 -0.00296 0.01406 D29 -3.13832 -0.00011 -0.00403 0.00000 -0.00403 3.14084 D30 0.93219 -0.00013 -0.02019 0.00000 -0.02019 0.91200 D31 3.05190 -0.00043 -0.02205 0.00000 -0.02205 3.02984 D32 -1.11926 0.00008 -0.02043 0.00000 -0.02043 -1.13969 D33 3.06248 -0.00002 -0.01716 0.00000 -0.01716 3.04532 D34 -1.10100 -0.00032 -0.01902 0.00000 -0.01902 -1.12002 D35 1.01103 0.00019 -0.01740 0.00000 -0.01740 0.99363 D36 -1.13229 -0.00008 -0.01730 0.00000 -0.01730 -1.14959 D37 0.98741 -0.00038 -0.01916 0.00000 -0.01916 0.96825 D38 3.09944 0.00013 -0.01754 0.00000 -0.01754 3.08190 D39 -1.09035 0.00072 0.03976 0.00000 0.03976 -1.05058 D40 1.04327 0.00074 0.03651 0.00000 0.03650 1.07977 D41 3.10723 0.00026 0.03591 0.00000 0.03591 -3.14004 D42 3.08107 0.00057 0.03774 0.00000 0.03775 3.11882 D43 -1.06850 0.00058 0.03449 0.00000 0.03449 -1.03401 D44 0.99547 0.00011 0.03390 0.00000 0.03390 1.02937 D45 0.97535 0.00068 0.03777 0.00000 0.03777 1.01312 D46 3.10896 0.00070 0.03451 0.00000 0.03451 -3.13971 D47 -1.11026 0.00022 0.03392 0.00000 0.03393 -1.07633 D48 -0.01885 -0.00005 -0.00444 0.00000 -0.00444 -0.02329 D49 3.13258 0.00016 0.00065 0.00000 0.00065 3.13323 D50 2.06046 0.00045 -0.00172 0.00000 -0.00172 2.05874 D51 -1.07129 0.00067 0.00338 0.00000 0.00338 -1.06792 D52 -2.11979 -0.00019 -0.00097 0.00000 -0.00097 -2.12077 D53 1.03163 0.00002 0.00412 0.00000 0.00413 1.03576 D54 1.01675 -0.00041 -0.00971 0.00000 -0.00971 1.00704 D55 3.11209 -0.00045 -0.00893 0.00000 -0.00893 3.10316 D56 -1.08263 -0.00027 -0.00590 0.00000 -0.00590 -1.08853 D57 -1.12866 0.00011 -0.00403 0.00000 -0.00404 -1.13270 D58 0.96668 0.00007 -0.00326 0.00000 -0.00326 0.96342 D59 3.05514 0.00025 -0.00023 0.00000 -0.00023 3.05492 D60 3.09277 0.00005 -0.00683 0.00000 -0.00683 3.08594 D61 -1.09507 0.00001 -0.00606 0.00000 -0.00605 -1.10113 D62 0.99339 0.00019 -0.00302 0.00000 -0.00302 0.99037 D63 2.38282 -0.00030 -0.00821 0.00000 -0.00821 2.37461 D64 -0.80004 0.00011 0.00370 0.00000 0.00370 -0.79634 D65 -1.74719 -0.00005 -0.01260 0.00000 -0.01260 -1.75979 D66 1.35314 0.00036 -0.00069 0.00000 -0.00069 1.35245 D67 0.32169 0.00010 -0.00821 0.00000 -0.00821 0.31348 D68 -2.86117 0.00051 0.00370 0.00000 0.00370 -2.85747 D69 -0.01127 -0.00017 -0.00059 0.00000 -0.00059 -0.01186 D70 -3.13805 -0.00013 0.00057 0.00000 0.00057 -3.13748 D71 3.10459 -0.00001 -0.00191 0.00000 -0.00191 3.10268 D72 -0.02219 0.00002 -0.00075 0.00000 -0.00075 -0.02293 D73 2.86660 0.00006 -0.00163 0.00000 -0.00163 2.86497 D74 -0.27579 0.00005 -0.00278 0.00000 -0.00277 -0.27856 D75 -0.29056 0.00002 -0.00284 0.00000 -0.00284 -0.29340 D76 2.85023 0.00002 -0.00398 0.00000 -0.00398 2.84625 D77 3.13083 -0.00002 -0.00243 0.00000 -0.00243 3.12840 D78 -0.02785 -0.00006 -0.00459 0.00000 -0.00459 -0.03244 D79 -0.00997 -0.00001 -0.00130 0.00000 -0.00130 -0.01127 D80 3.11453 -0.00005 -0.00346 0.00000 -0.00346 3.11107 D81 -3.13412 0.00002 0.00249 0.00000 0.00249 -3.13163 D82 -0.00188 0.00006 0.00363 0.00000 0.00363 0.00176 D83 0.00669 0.00002 0.00137 0.00000 0.00137 0.00806 D84 3.13894 0.00006 0.00252 0.00000 0.00252 3.14145 D85 0.00659 -0.00001 -0.00003 0.00000 -0.00003 0.00656 D86 3.13906 -0.00002 -0.00052 0.00000 -0.00052 3.13854 D87 -3.11814 0.00004 0.00213 0.00000 0.00213 -3.11602 D88 0.01432 0.00003 0.00164 0.00000 0.00164 0.01596 D89 3.13834 0.00002 0.00152 0.00000 0.00152 3.13985 D90 0.00016 0.00003 0.00131 0.00000 0.00131 0.00147 D91 0.00586 0.00003 0.00197 0.00000 0.00197 0.00783 D92 -3.13232 0.00003 0.00177 0.00000 0.00177 -3.13055 D93 -3.14156 -0.00002 -0.00144 0.00000 -0.00144 3.14018 D94 0.00439 -0.00004 -0.00224 0.00000 -0.00224 0.00215 D95 -0.00338 -0.00002 -0.00124 0.00000 -0.00124 -0.00462 D96 -3.14062 -0.00004 -0.00204 0.00000 -0.00204 3.14053 D97 -0.00010 -0.00000 -0.00011 0.00000 -0.00011 -0.00022 D98 -3.13232 -0.00004 -0.00124 0.00000 -0.00124 -3.13356 D99 3.13712 0.00002 0.00068 0.00000 0.00068 3.13781 D100 0.00491 -0.00001 -0.00044 0.00000 -0.00044 0.00447 D101 -3.12816 0.00005 0.00235 0.00000 0.00236 -3.12581 D102 0.01490 0.00002 -0.00154 0.00000 -0.00154 0.01336 D103 0.00413 -0.00015 -0.00247 0.00000 -0.00247 0.00166 D104 -3.13599 -0.00018 -0.00637 0.00000 -0.00637 3.14083 D105 -0.01145 0.00007 -0.00255 0.00000 -0.00255 -0.01400 D106 3.12818 -0.00006 -0.00307 0.00000 -0.00306 3.12511 D107 3.13966 0.00028 0.00240 0.00000 0.00240 -3.14112 D108 -0.00389 0.00015 0.00189 0.00000 0.00188 -0.00200 D109 3.13943 0.00006 0.00143 0.00000 0.00143 3.14086 D110 -0.00190 0.00005 0.00155 0.00000 0.00155 -0.00034 D111 -0.00365 0.00010 0.00537 0.00000 0.00537 0.00172 D112 3.13821 0.00009 0.00549 0.00000 0.00549 -3.13949 D113 3.14099 0.00005 0.00024 0.00000 0.00024 3.14123 D114 0.00091 -0.00004 -0.00101 0.00000 -0.00101 -0.00010 D115 -0.00088 0.00006 0.00012 0.00000 0.00012 -0.00075 D116 -3.14095 -0.00002 -0.00113 0.00000 -0.00113 3.14110 D117 0.00122 -0.00006 -0.00076 0.00000 -0.00076 0.00046 D118 -3.13924 -0.00010 -0.00060 0.00000 -0.00060 -3.13984 D119 3.14128 0.00002 0.00051 0.00000 0.00050 -3.14140 D120 0.00082 -0.00001 0.00066 0.00000 0.00066 0.00148 D121 3.14089 -0.00017 -0.00078 0.00000 -0.00078 3.14011 D122 0.00122 -0.00004 -0.00027 0.00000 -0.00027 0.00095 D123 -0.00182 -0.00014 -0.00093 0.00000 -0.00093 -0.00275 D124 -3.14148 -0.00001 -0.00042 0.00000 -0.00042 3.14128 Item Value Threshold Converged? Maximum Force 0.002281 0.000002 NO RMS Force 0.000428 0.000001 NO Maximum Displacement 0.221881 0.000006 NO RMS Displacement 0.052197 0.000004 NO Predicted change in Energy=-1.534498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967577 7.950617 6.681251 2 9 0 -2.019295 10.795544 2.801842 3 9 0 2.373463 9.403305 -0.048646 4 8 0 1.081979 8.426955 4.459412 5 7 0 1.120384 11.191405 5.095383 6 7 0 2.110575 10.920095 5.970016 7 7 0 2.733244 12.572673 4.559092 8 7 0 -0.484802 7.381541 6.490945 9 7 0 3.760058 4.231732 11.990776 10 6 0 3.051922 11.772662 5.608220 11 6 0 1.510046 12.173377 4.262378 12 6 0 -0.107310 10.431797 5.113078 13 6 0 -0.056086 9.193919 4.176705 14 6 0 -1.351364 8.338769 4.374391 15 6 0 -1.363054 7.119126 3.446042 16 6 0 -1.470640 7.885706 5.803071 17 6 0 -2.187415 7.259217 8.041199 18 6 0 -0.864286 7.027608 7.767095 19 6 0 2.978785 4.710323 11.275598 20 6 0 0.123632 6.440984 8.682339 21 6 0 -0.115929 6.371479 10.062248 22 6 0 0.814343 5.802754 10.915519 23 6 0 2.014979 5.296190 10.398320 24 6 0 2.270062 5.368442 9.022711 25 6 0 1.330217 5.936352 8.177836 26 6 0 0.059554 9.653139 2.728527 27 6 0 1.178171 9.310897 1.968259 28 6 0 1.285843 9.747727 0.657076 29 6 0 0.311720 10.526164 0.051847 30 6 0 -0.809433 10.873780 0.797457 31 6 0 -0.914854 10.435850 2.107140 32 1 0 4.000381 11.822813 6.126062 33 1 0 0.877056 12.563620 3.477574 34 1 0 0.923926 8.007571 5.326146 35 1 0 -2.212944 8.971388 4.143049 36 1 0 -2.739163 7.043057 8.944828 37 1 0 -1.030195 6.781146 10.479180 38 1 0 0.622456 5.755519 11.982047 39 1 0 3.199821 4.977073 8.623716 40 1 0 1.521998 5.986709 7.111885 41 1 0 1.959226 8.705335 2.410800 42 1 0 0.431078 10.849504 -0.976112 43 1 0 -1.604267 11.479393 0.376202 44 1 0 -0.935615 11.086184 4.836438 45 1 0 -0.251162 10.105151 6.144347 46 1 0 -0.478639 6.502902 3.623071 47 1 0 -2.254618 6.512668 3.624401 48 1 0 -1.365629 7.432849 2.399205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903332 0.000000 3 F 8.713698 5.418481 0.000000 4 O 4.643530 4.239771 4.789966 0.000000 5 N 5.452441 3.908276 5.588251 2.836921 0.000000 6 N 5.925477 5.206598 6.212411 3.091226 1.348729 7 N 7.639786 5.369613 5.604068 4.463585 2.190166 8 N 2.554259 5.255432 7.417780 2.770346 4.363402 9 N 9.342496 12.685467 13.176323 9.027372 10.146496 10 C 7.210672 5.877734 6.170436 4.048974 2.081273 11 C 6.613000 4.060523 5.196510 3.775943 1.345364 12 C 4.098360 3.021558 5.818541 2.420966 1.443797 13 C 4.036748 2.882645 4.878538 1.401195 2.493593 14 C 2.843310 2.992454 5.879696 2.436424 3.842773 15 C 3.705733 3.789683 5.602845 2.952206 5.046905 16 C 1.736731 4.216107 7.163995 2.935001 4.259328 17 C 1.713518 6.323348 9.531228 4.988160 5.922961 18 C 2.540637 6.339174 8.787079 4.084958 5.330494 19 C 8.183321 11.567855 12.273100 7.991972 9.146209 20 C 3.979814 7.624604 9.490373 4.763992 6.035418 21 C 4.696457 8.712557 10.845239 6.087013 7.030640 22 C 6.070029 9.939276 11.645073 6.974193 7.937582 23 C 6.759323 10.209052 11.231029 6.778113 7.979662 24 C 6.291496 9.303291 9.928762 5.620475 7.117061 25 C 4.976753 7.983252 8.987944 4.482344 6.095994 26 C 5.261761 2.373200 3.623435 2.354749 3.015565 27 C 6.422607 3.622544 2.346309 2.645080 3.649460 28 C 7.590249 4.076994 1.341487 4.030355 4.670134 29 C 7.831745 3.615061 2.349828 4.942328 5.151091 30 C 6.915309 2.342529 3.606801 4.793152 4.721996 31 C 5.595762 1.353434 4.065290 3.681872 3.693597 32 H 7.990906 6.952858 6.828463 4.777724 3.123357 33 H 6.806214 3.459993 4.965989 4.256524 2.135296 34 H 4.121086 4.775715 5.739130 0.975752 3.198226 35 H 2.837942 2.272418 6.228322 3.354551 4.116612 36 H 2.449412 7.234338 10.610951 6.052706 6.850045 37 H 4.421015 8.719819 11.370828 6.588443 7.284274 38 H 6.767956 10.800781 12.692909 7.996110 8.787658 39 H 7.117017 9.746179 9.771605 5.807613 7.442521 40 H 4.919214 7.364926 7.979432 3.630982 5.596109 41 H 6.563516 4.511155 2.589909 2.245856 3.753823 42 H 8.865079 4.503352 2.593172 5.986430 6.120057 43 H 7.352858 2.554139 4.506992 5.762456 5.456861 44 H 4.167012 2.323450 6.135644 3.359216 2.074910 45 H 3.508447 3.843862 6.762721 2.726281 2.039953 46 H 4.200376 4.634093 5.479811 2.614761 5.167847 47 H 3.452584 4.367494 6.577704 3.936319 5.953571 48 H 4.601113 3.449219 4.884207 3.350146 5.251322 6 7 8 9 10 6 N 0.000000 7 N 2.260407 0.000000 8 N 4.419129 6.405913 0.000000 9 N 9.149019 11.218537 7.628124 0.000000 10 C 1.320569 1.357293 5.706974 9.904751 0.000000 11 C 2.201676 1.320488 5.648683 11.307538 2.085484 12 C 2.427300 3.599861 3.368245 10.034942 3.467539 13 C 3.300010 4.398018 2.970558 10.012290 4.284724 14 C 4.603725 5.885922 2.479318 10.050061 5.718643 15 C 5.734449 6.910840 3.179878 10.372840 6.769226 16 C 4.696859 6.417771 1.303545 8.888162 5.966570 17 C 6.013696 8.035594 2.305893 7.754822 7.330840 18 C 5.218308 7.347193 1.377619 6.858642 6.520196 19 C 8.213662 10.343515 6.482649 1.162290 9.055448 20 C 5.600631 7.836380 2.461107 5.389819 6.815561 21 C 6.511035 8.766831 3.729678 4.829184 7.684166 22 C 7.233629 9.482518 4.874136 3.507354 8.295419 23 C 7.158724 9.357334 5.085782 2.591195 8.121884 24 C 6.337604 8.487601 4.248727 3.510215 7.299594 25 C 5.506462 7.687949 2.868531 4.832014 6.605279 26 C 4.039692 4.361567 4.428574 11.352297 4.662539 27 C 4.412817 4.446330 5.190624 11.528872 4.777085 28 C 5.502905 5.030012 6.539728 12.845260 5.633225 29 C 6.198046 5.510647 7.210068 13.930144 6.319473 30 C 5.940030 5.439365 6.687071 13.794472 6.233899 31 C 4.930469 4.887402 5.360177 12.571084 5.457100 32 H 2.100148 2.150192 6.322571 9.595683 1.081782 33 H 3.230327 2.148301 6.147276 12.255883 3.145681 34 H 3.210218 4.970127 1.932145 8.168103 4.334033 35 H 5.082134 6.132465 3.320648 10.942025 6.141065 36 H 6.884830 8.930765 3.349367 7.708516 8.187721 37 H 6.879527 9.096852 4.069883 5.633024 8.081161 38 H 8.064233 10.297052 5.832853 3.488059 9.095823 39 H 6.599097 8.627399 4.889440 3.493779 7.436069 40 H 5.097899 7.166505 2.521581 5.647338 6.170812 41 H 4.194769 4.491165 4.936930 10.725300 4.563548 42 H 7.146635 6.237609 8.283873 14.933761 7.146641 43 H 6.738221 6.124200 7.445514 14.703840 7.010001 44 H 3.254513 3.968261 4.082279 10.964370 4.119144 45 H 2.504461 4.184301 2.755498 9.206936 3.738768 46 H 5.632386 6.930689 2.999458 9.651075 6.646506 47 H 6.631909 7.904180 3.479118 10.553446 7.730616 48 H 6.082397 6.919802 4.185788 11.336580 6.974704 11 12 13 14 15 11 C 0.000000 12 C 2.524408 0.000000 13 C 3.367089 1.552984 0.000000 14 C 4.785858 2.544424 1.564643 0.000000 15 C 5.870823 3.915315 2.558671 1.532807 0.000000 16 C 5.444479 2.969400 2.521399 1.503536 2.480888 17 C 7.218011 4.792285 4.818708 3.912786 4.670617 18 C 6.663290 4.382387 4.270479 3.669718 4.350706 19 C 10.345995 8.957449 8.927897 8.918659 9.271237 20 C 7.370111 5.359062 5.283151 4.933115 5.485337 21 C 8.363271 6.401604 6.527584 6.143960 6.774103 22 C 9.237593 7.479692 7.594028 7.342208 7.890943 23 C 9.230409 7.668921 7.628243 7.541703 7.941560 24 C 8.339396 6.824564 6.597651 6.598822 6.882126 25 C 7.366386 5.627455 5.342531 5.237241 5.571584 26 C 3.287587 2.514008 1.523639 2.535177 2.993303 27 C 3.683330 3.577536 2.532648 3.623955 3.666814 28 C 4.351121 4.718557 3.807265 4.770582 4.658812 29 C 4.677379 5.079424 4.350242 5.122004 5.092477 30 C 4.367450 4.394646 3.848218 4.417513 4.628058 31 C 3.680244 3.112525 2.561831 3.119089 3.604747 32 H 3.130173 4.453559 5.212102 6.621790 7.620605 33 H 1.081150 2.861559 3.565729 4.859989 5.887410 34 H 4.339249 2.643050 1.920692 2.488469 3.091019 35 H 4.911989 2.739972 2.168569 1.093638 2.153835 36 H 8.142561 5.752609 5.878785 4.949117 5.668873 37 H 8.612643 6.555458 6.818472 6.308550 7.049118 38 H 10.078195 8.341635 8.556073 8.273185 8.869333 39 H 8.582739 7.281188 6.939641 7.076090 7.226100 40 H 6.811365 5.138937 4.625130 4.613272 4.800448 41 H 3.956946 3.814911 2.723713 3.866531 3.824307 42 H 5.509864 6.127200 5.434135 6.173230 6.057233 43 H 5.028214 5.077040 4.697242 5.090480 5.337980 44 H 2.737296 1.091257 2.188490 2.816846 4.225335 45 H 3.304727 1.091286 2.177157 2.731903 4.175344 46 H 6.043002 4.218320 2.779682 2.167150 1.092365 47 H 6.828128 4.710271 3.511080 2.170943 1.092927 48 H 5.849233 4.235818 2.824141 2.173074 1.092838 16 17 18 19 20 16 C 0.000000 17 C 2.432174 0.000000 18 C 2.227417 1.370929 0.000000 19 C 7.734920 6.606650 5.696367 0.000000 20 C 3.594316 2.534069 1.468939 4.227538 0.000000 21 C 4.718973 3.027172 2.501653 3.716035 1.402273 22 C 5.974693 4.403811 3.772351 2.451096 2.423120 23 C 6.322297 5.202846 4.267472 1.428908 2.798631 24 C 5.540356 4.940394 3.762119 2.451715 2.423501 25 C 4.157438 3.760636 2.485034 3.717129 1.401794 26 C 3.862400 6.245335 5.756219 10.295910 6.765347 27 C 4.873720 7.239969 6.558318 10.537269 7.377487 28 C 6.127527 8.531206 7.910403 11.874110 8.757290 29 C 6.574603 8.986009 8.552656 12.919358 9.550364 30 C 5.867023 8.211924 7.960647 12.733037 9.093495 31 C 4.524604 6.850071 6.607099 11.489243 7.763418 32 H 6.748127 7.923571 7.025095 8.840186 7.108292 33 H 5.727346 7.639001 7.216626 11.265022 8.071177 34 H 2.444638 4.196664 3.180607 7.105650 3.789287 35 H 2.117875 4.257670 4.327917 9.797141 5.698042 36 H 3.491396 1.080600 2.214150 6.600686 2.937173 37 H 4.824940 2.740705 2.728310 4.581977 2.162329 38 H 6.862834 5.068212 4.646981 2.672787 3.406870 39 H 6.182992 5.879610 4.632004 2.674414 3.407258 40 H 3.778236 4.030217 2.684608 4.592155 2.151306 41 H 4.893186 7.140537 6.283063 9.776720 6.915843 42 H 7.639238 10.052789 9.629565 13.938607 10.621453 43 H 6.510250 8.769386 8.659750 13.624299 9.867275 44 H 3.385808 5.146180 5.006583 9.871013 6.122976 45 H 2.555295 3.930199 3.532776 8.115816 4.473030 46 H 2.765612 4.797059 4.194875 8.586518 5.095366 47 H 2.691924 4.479950 4.400011 9.443397 5.589628 48 H 3.435463 5.704171 5.406459 10.250679 6.532952 21 22 23 24 25 21 C 0.000000 22 C 1.384531 0.000000 23 C 2.410386 1.402009 0.000000 24 C 2.789207 2.427028 1.400924 0.000000 25 C 2.414888 2.789064 2.410239 1.385511 0.000000 26 C 8.036389 9.078656 9.035066 7.928538 6.717445 27 C 8.707900 9.617322 9.374649 8.154781 7.068913 28 C 10.090653 11.000944 10.734974 9.493717 8.431512 29 C 10.846769 11.856753 11.717646 10.531552 9.388046 30 C 10.324147 11.433596 11.457024 10.365657 9.133800 31 C 8.968898 10.101645 10.185465 9.145897 7.882842 32 H 7.883819 8.326515 8.049275 7.283096 6.781591 33 H 9.093214 10.051680 10.099858 9.190190 8.137476 34 H 5.117495 6.009519 5.853968 4.737264 3.547839 35 H 6.796610 8.066663 8.397073 7.542523 6.168059 36 H 2.929334 4.248455 5.269350 5.282304 4.286366 37 H 1.085146 2.133064 3.388911 3.874110 3.403147 38 H 2.147149 1.084682 2.158308 3.409121 3.873712 39 H 3.874009 3.409489 2.157524 1.084813 2.148125 40 H 3.396394 3.873273 3.394186 2.143153 1.084236 41 H 8.264248 9.059027 8.684806 7.412748 6.428190 42 H 11.924652 12.923911 12.756401 11.549908 10.427958 43 H 11.051037 12.212744 12.319651 11.274585 10.010096 44 H 7.085860 8.242099 8.553629 7.777777 6.543677 45 H 5.413736 6.512296 6.808656 6.089167 4.900483 46 H 6.450723 7.439207 7.319719 6.164289 4.933440 47 H 6.785262 7.942473 8.099089 7.136086 5.823826 48 H 7.836483 8.940754 8.943135 7.832678 6.549784 26 27 28 29 30 26 C 0.000000 27 C 1.395149 0.000000 28 C 2.409075 1.386223 0.000000 29 C 2.826725 2.429042 1.386066 0.000000 30 C 2.444204 2.786387 2.382831 1.390596 0.000000 31 C 1.395790 2.380243 2.723832 2.395176 1.384978 32 H 5.637451 5.618000 6.448606 7.223822 7.240788 33 H 3.114527 3.598459 4.006441 4.025722 3.589266 34 H 3.194160 3.610914 4.995933 5.876762 5.632825 35 H 2.762228 4.042851 4.999622 5.052642 4.096575 36 H 7.299845 8.316316 9.602226 10.026217 9.207494 37 H 8.337177 9.149443 10.518478 11.160429 10.513523 38 H 10.056636 10.640746 12.026337 12.852442 12.383132 39 H 8.153534 8.195377 9.481023 10.611808 10.587521 40 H 5.898753 6.133949 7.474329 8.480304 8.318115 41 H 2.146633 1.082864 2.148389 3.405048 3.869174 42 H 3.910713 3.405111 2.147519 1.084203 2.164488 43 H 3.411296 3.870269 3.380872 2.164454 1.084428 44 H 2.736288 3.980727 4.918680 4.976121 4.046530 45 H 3.459578 4.484812 5.709665 6.132914 5.430625 46 H 3.318713 3.656263 4.737026 5.437365 5.215180 47 H 4.002566 4.728311 5.639635 5.954610 5.394392 48 H 2.658813 3.191190 3.927337 4.229915 3.836008 31 32 33 34 35 31 C 0.000000 32 H 6.498841 0.000000 33 H 3.101038 4.161544 0.000000 34 H 4.431664 4.965936 4.917011 0.000000 35 H 2.823937 7.118173 4.784881 3.488354 0.000000 36 H 7.848129 8.730003 8.569978 5.238642 5.201197 37 H 9.135712 8.347140 9.278853 5.645925 6.807541 38 H 11.035516 9.083777 10.896840 7.033040 8.934831 39 H 9.444287 7.330984 9.456940 5.023702 8.082633 40 H 7.126049 6.416723 7.541878 2.762325 5.627796 41 H 3.368564 5.261954 4.146741 3.171429 4.525315 42 H 3.389555 8.008005 4.792954 6.930941 6.060032 43 H 2.135514 8.036848 4.117162 6.553416 4.566149 44 H 2.805786 5.154591 2.704644 3.629816 2.566072 45 H 4.104740 4.585446 3.798502 2.539710 3.023111 46 H 4.237501 7.391079 6.212196 2.670521 3.061309 47 H 4.414567 8.577934 6.814907 3.903051 2.513172 48 H 3.050658 7.871170 5.702396 3.760232 2.475083 36 37 38 39 40 36 H 0.000000 37 H 2.311580 0.000000 38 H 4.709876 2.458002 0.000000 39 H 6.296263 4.958877 4.304321 0.000000 40 H 4.757420 4.299244 4.957933 2.473881 0.000000 41 H 8.217758 8.816910 10.104313 7.351145 5.448146 42 H 11.088937 12.243798 13.924770 11.589137 9.500136 43 H 9.715474 11.156759 13.130753 11.549066 9.236479 44 H 6.039746 7.098087 9.050044 8.292559 6.100997 45 H 4.838312 5.517852 7.332207 6.659860 4.587133 46 H 5.807137 6.883885 8.464247 6.392626 4.054729 47 H 5.368709 6.968449 8.871362 7.556593 5.167398 48 H 6.699531 8.113152 9.929591 8.100537 5.713061 41 42 43 44 45 41 H 0.000000 42 H 4.289973 0.000000 43 H 4.953127 2.523519 0.000000 44 H 4.464556 5.975752 4.527187 0.000000 45 H 4.559020 7.191693 6.082017 1.772435 0.000000 46 H 3.501928 6.393202 6.047699 4.763146 4.402815 47 H 4.902764 6.869195 5.970102 4.911807 4.823888 48 H 3.560058 5.127812 4.530343 4.412695 4.733848 46 47 48 46 H 0.000000 47 H 1.776006 0.000000 48 H 1.774655 1.771480 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310431 0.0724775 0.0654761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.7200156722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.001185 0.003839 -0.003023 Rot= 1.000000 -0.000035 -0.000060 -0.000165 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2283 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2975. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3113 1484. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74672208 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000197783 0.000175537 -0.000042602 2 9 0.000135077 0.000186958 0.000032519 3 9 0.000195380 -0.000070300 -0.000114780 4 8 0.000210656 0.000376059 0.000179884 5 7 0.000631076 -0.000017321 0.000273798 6 7 -0.000067361 -0.000346718 0.000139969 7 7 0.000161248 0.000182578 -0.000127855 8 7 0.000276794 0.000189126 -0.000009077 9 7 -0.000005275 0.000088866 -0.000093746 10 6 -0.000554588 0.000116070 -0.000307804 11 6 -0.000201843 -0.000041417 0.000222353 12 6 0.000054432 -0.000226254 -0.000269744 13 6 -0.000439495 0.000048217 -0.000109341 14 6 0.000308380 0.000134273 0.000149341 15 6 0.000024559 -0.000034897 0.000074712 16 6 -0.000603886 -0.000071318 -0.000063376 17 6 0.000008620 -0.000092571 -0.000127647 18 6 0.000174053 -0.000007825 -0.000014194 19 6 0.000042486 -0.000186160 0.000220355 20 6 0.000134945 -0.000037393 -0.000032370 21 6 0.000019505 -0.000011220 -0.000208288 22 6 0.000199642 -0.000076893 -0.000066636 23 6 -0.000069319 0.000097619 -0.000063708 24 6 -0.000024894 -0.000015222 0.000175939 25 6 -0.000275298 0.000130756 0.000039580 26 6 -0.000094269 -0.000226465 -0.000123849 27 6 0.000063195 0.000048904 0.000089639 28 6 -0.000396360 0.000183320 0.000228729 29 6 0.000234616 -0.000110378 -0.000142328 30 6 -0.000034676 -0.000036063 0.000114597 31 6 -0.000094245 0.000128795 0.000012988 32 1 -0.000043855 -0.000017942 -0.000019640 33 1 0.000066032 0.000029840 -0.000070594 34 1 -0.000092898 -0.000493194 0.000114859 35 1 0.000049696 0.000008701 0.000006130 36 1 -0.000033571 0.000021553 -0.000053786 37 1 -0.000013132 0.000002410 -0.000018747 38 1 0.000038909 -0.000013406 -0.000017996 39 1 -0.000028510 0.000012999 0.000043279 40 1 -0.000012192 0.000019727 -0.000017292 41 1 0.000004613 -0.000004363 -0.000023844 42 1 -0.000031879 0.000010597 0.000034265 43 1 0.000000571 0.000001241 -0.000011014 44 1 -0.000031017 0.000150325 -0.000181336 45 1 -0.000061548 -0.000064129 0.000117316 46 1 0.000009378 -0.000038312 -0.000013940 47 1 -0.000027574 -0.000064262 0.000020340 48 1 -0.000003957 -0.000040449 0.000054942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631076 RMS 0.000163034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000618947 RMS 0.000134044 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.44D-04 DEPred=-1.53D-04 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 4.2426D-01 4.6383D-01 Trust test= 9.41D-01 RLast= 1.55D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00333 0.00518 0.00701 0.00854 Eigenvalues --- 0.01116 0.01177 0.01292 0.01498 0.01653 Eigenvalues --- 0.01704 0.01720 0.01760 0.01802 0.01924 Eigenvalues --- 0.02014 0.02080 0.02086 0.02141 0.02149 Eigenvalues --- 0.02181 0.02183 0.02185 0.02188 0.02213 Eigenvalues --- 0.02218 0.02219 0.02236 0.02243 0.02252 Eigenvalues --- 0.02263 0.02269 0.02280 0.02356 0.02480 Eigenvalues --- 0.02494 0.02532 0.02561 0.04207 0.04508 Eigenvalues --- 0.04925 0.05390 0.05456 0.05599 0.05627 Eigenvalues --- 0.05902 0.06688 0.07234 0.09579 0.12693 Eigenvalues --- 0.15655 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16038 0.16402 0.16581 Eigenvalues --- 0.17512 0.18762 0.20051 0.21902 0.22027 Eigenvalues --- 0.22346 0.22818 0.23185 0.23512 0.23710 Eigenvalues --- 0.23757 0.24265 0.24625 0.24862 0.24991 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25110 Eigenvalues --- 0.26050 0.26357 0.27438 0.29174 0.29512 Eigenvalues --- 0.30696 0.30856 0.33457 0.34184 0.34431 Eigenvalues --- 0.34489 0.34560 0.34609 0.34655 0.35335 Eigenvalues --- 0.35410 0.35419 0.35454 0.35473 0.35501 Eigenvalues --- 0.35573 0.35687 0.35832 0.35853 0.35955 Eigenvalues --- 0.36404 0.39321 0.41076 0.41730 0.42451 Eigenvalues --- 0.42958 0.43098 0.45089 0.45513 0.45919 Eigenvalues --- 0.46743 0.46779 0.47006 0.47051 0.47639 Eigenvalues --- 0.47819 0.48133 0.48212 0.49285 0.52192 Eigenvalues --- 0.52235 0.53973 0.54423 0.56955 0.59358 Eigenvalues --- 0.62659 0.63798 1.26715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.45462759D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.63271 -0.46893 -0.22783 -0.67052 Iteration 1 RMS(Cart)= 0.01821651 RMS(Int)= 0.00009475 Iteration 2 RMS(Cart)= 0.00014887 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28195 -0.00030 -0.00012 -0.00232 -0.00244 3.27951 R2 3.23808 0.00003 -0.00017 0.00007 -0.00010 3.23798 R3 2.55762 -0.00004 -0.00021 -0.00056 -0.00077 2.55685 R4 2.53504 0.00024 0.00041 0.00151 0.00193 2.53697 R5 2.64787 0.00022 0.00038 0.00132 0.00170 2.64957 R6 1.84390 0.00033 0.00020 0.00233 0.00253 1.84644 R7 2.54873 -0.00030 0.00020 -0.00117 -0.00097 2.54776 R8 2.54237 -0.00003 -0.00038 -0.00046 -0.00084 2.54153 R9 2.72838 -0.00006 0.00043 0.00079 0.00122 2.72960 R10 2.49551 0.00003 0.00004 0.00008 0.00012 2.49564 R11 2.56491 -0.00005 0.00006 0.00003 0.00009 2.56500 R12 2.49536 -0.00019 0.00053 -0.00017 0.00036 2.49572 R13 2.46334 0.00008 0.00009 0.00085 0.00094 2.46428 R14 2.60332 -0.00018 0.00007 -0.00011 -0.00003 2.60329 R15 2.19641 -0.00010 0.00008 0.00005 0.00013 2.19654 R16 2.04427 -0.00005 0.00009 -0.00028 -0.00019 2.04408 R17 2.04308 0.00002 -0.00003 -0.00006 -0.00009 2.04298 R18 2.93472 -0.00033 -0.00002 -0.00114 -0.00117 2.93355 R19 2.06218 0.00016 -0.00013 0.00026 0.00012 2.06230 R20 2.06223 0.00014 -0.00007 0.00003 -0.00004 2.06219 R21 2.95675 -0.00044 -0.00022 -0.00078 -0.00101 2.95574 R22 2.87926 -0.00006 0.00015 -0.00145 -0.00129 2.87797 R23 2.89659 0.00006 0.00000 0.00021 0.00021 2.89680 R24 2.84127 -0.00040 -0.00004 -0.00017 -0.00021 2.84107 R25 2.06668 -0.00004 -0.00011 -0.00013 -0.00024 2.06644 R26 2.06427 0.00003 0.00004 0.00007 0.00012 2.06439 R27 2.06533 0.00006 -0.00007 0.00022 0.00015 2.06548 R28 2.06516 -0.00006 0.00001 -0.00018 -0.00018 2.06499 R29 2.59068 0.00010 0.00004 -0.00005 -0.00001 2.59067 R30 2.04204 -0.00003 0.00005 -0.00013 -0.00008 2.04196 R31 2.77589 -0.00002 -0.00002 0.00012 0.00010 2.77599 R32 2.70024 0.00014 -0.00016 0.00026 0.00011 2.70035 R33 2.64991 -0.00015 0.00017 -0.00026 -0.00008 2.64983 R34 2.64901 -0.00027 0.00020 -0.00052 -0.00032 2.64868 R35 2.61638 0.00012 -0.00002 0.00042 0.00041 2.61679 R36 2.05063 0.00001 -0.00005 -0.00009 -0.00015 2.05048 R37 2.64941 -0.00022 0.00016 -0.00059 -0.00043 2.64898 R38 2.04975 -0.00002 -0.00001 -0.00017 -0.00018 2.04957 R39 2.64736 -0.00012 0.00014 -0.00026 -0.00013 2.64724 R40 2.61824 0.00015 -0.00004 0.00050 0.00047 2.61871 R41 2.05000 -0.00005 0.00001 -0.00024 -0.00023 2.04977 R42 2.04891 0.00002 -0.00000 0.00000 0.00000 2.04891 R43 2.63645 -0.00009 0.00010 -0.00039 -0.00028 2.63617 R44 2.63766 0.00008 0.00002 0.00019 0.00021 2.63787 R45 2.61958 -0.00008 -0.00002 -0.00045 -0.00047 2.61911 R46 2.04632 -0.00000 -0.00001 0.00010 0.00008 2.04640 R47 2.61929 -0.00014 -0.00002 -0.00043 -0.00045 2.61883 R48 2.62785 0.00009 -0.00002 0.00037 0.00035 2.62819 R49 2.04885 -0.00003 0.00002 -0.00013 -0.00011 2.04874 R50 2.61723 -0.00003 0.00004 0.00006 0.00010 2.61733 R51 2.04927 0.00000 -0.00001 -0.00001 -0.00002 2.04925 A1 1.56460 -0.00015 0.00005 -0.00008 -0.00002 1.56457 A2 1.85763 0.00024 -0.00062 -0.00148 -0.00210 1.85553 A3 1.91315 0.00028 -0.00019 0.00247 0.00227 1.91542 A4 2.10656 0.00014 0.00053 0.00085 0.00137 2.10793 A5 2.26254 -0.00042 -0.00032 -0.00315 -0.00348 2.25906 A6 1.78831 -0.00043 0.00059 -0.00408 -0.00349 1.78482 A7 1.78538 -0.00031 0.00038 -0.00327 -0.00288 1.78250 A8 1.96045 -0.00007 -0.00024 0.00058 0.00034 1.96079 A9 2.00968 0.00042 -0.00068 0.00441 0.00373 2.01341 A10 2.12206 -0.00022 0.00033 -0.00245 -0.00211 2.11995 A11 2.15141 -0.00020 0.00035 -0.00196 -0.00161 2.14980 A12 1.92824 0.00004 -0.00010 0.00047 0.00037 1.92860 A13 2.14520 0.00007 -0.00010 0.00085 0.00074 2.14594 A14 2.20969 -0.00011 0.00022 -0.00134 -0.00113 2.20856 A15 1.96485 0.00023 -0.00023 0.00205 0.00182 1.96666 A16 1.90374 -0.00015 -0.00030 -0.00248 -0.00278 1.90096 A17 1.85579 -0.00000 0.00048 -0.00010 0.00039 1.85617 A18 1.92855 -0.00004 0.00018 0.00097 0.00115 1.92971 A19 1.91299 -0.00011 0.00008 -0.00130 -0.00122 1.91176 A20 1.89547 0.00007 -0.00022 0.00079 0.00058 1.89605 A21 1.91924 0.00012 -0.00021 -0.00126 -0.00148 1.91777 A22 1.92595 -0.00018 -0.00051 0.00153 0.00101 1.92696 A23 1.87036 0.00000 0.00052 -0.00052 0.00000 1.87036 A24 1.90939 -0.00017 -0.00028 -0.00067 -0.00096 1.90844 A25 1.91277 -0.00012 0.00006 0.00078 0.00084 1.91361 A26 1.92586 0.00035 0.00045 0.00015 0.00061 1.92646 A27 1.94408 0.00031 0.00009 0.00127 0.00135 1.94543 A28 1.92882 -0.00048 -0.00073 -0.00052 -0.00126 1.92756 A29 1.88526 0.00007 0.00036 -0.00018 0.00018 1.88544 A30 1.91254 0.00002 0.00007 -0.00105 -0.00099 1.91155 A31 1.90302 -0.00007 0.00003 0.00006 0.00008 1.90311 A32 1.88895 0.00015 0.00022 0.00043 0.00065 1.88960 A33 1.92254 0.00003 0.00027 0.00076 0.00103 1.92358 A34 1.92720 0.00001 -0.00028 -0.00011 -0.00040 1.92680 A35 1.93024 0.00003 0.00008 -0.00012 -0.00005 1.93019 A36 1.89757 -0.00004 -0.00009 -0.00047 -0.00056 1.89702 A37 1.89557 -0.00003 0.00016 0.00011 0.00026 1.89583 A38 1.88988 -0.00001 -0.00012 -0.00019 -0.00031 1.88957 A39 1.98175 0.00021 0.00013 0.00009 0.00020 1.98195 A40 2.13837 0.00041 0.00034 0.00241 0.00273 2.14110 A41 2.16274 -0.00062 -0.00039 -0.00252 -0.00293 2.15981 A42 1.92720 0.00012 -0.00007 0.00079 0.00071 1.92791 A43 2.10822 -0.00012 -0.00012 -0.00112 -0.00125 2.10697 A44 2.24746 0.00000 0.00021 0.00042 0.00062 2.24808 A45 1.99070 -0.00011 0.00015 -0.00141 -0.00126 1.98944 A46 2.08807 0.00000 -0.00006 0.00084 0.00078 2.08885 A47 2.20431 0.00011 -0.00009 0.00057 0.00048 2.20479 A48 2.11534 0.00004 -0.00013 -0.00031 -0.00044 2.11490 A49 2.09256 0.00003 -0.00003 0.00064 0.00061 2.09317 A50 2.07529 -0.00006 0.00016 -0.00033 -0.00017 2.07512 A51 2.10835 0.00005 -0.00009 0.00026 0.00017 2.10852 A52 2.09823 -0.00005 0.00019 -0.00011 0.00008 2.09831 A53 2.07646 -0.00000 -0.00009 -0.00015 -0.00024 2.07621 A54 2.09032 0.00004 -0.00017 -0.00003 -0.00020 2.09012 A55 2.10018 0.00002 -0.00019 -0.00009 -0.00029 2.09989 A56 2.09265 -0.00006 0.00037 0.00012 0.00049 2.09314 A57 2.09357 0.00003 -0.00013 0.00009 -0.00005 2.09352 A58 2.09577 0.00008 -0.00023 -0.00001 -0.00024 2.09553 A59 2.09385 -0.00011 0.00036 -0.00008 0.00029 2.09413 A60 2.09024 0.00007 -0.00027 0.00000 -0.00026 2.08998 A61 2.09278 -0.00007 0.00036 0.00010 0.00046 2.09324 A62 2.10015 -0.00001 -0.00009 -0.00010 -0.00019 2.09996 A63 2.10827 0.00001 0.00001 0.00018 0.00019 2.10846 A64 2.08215 -0.00003 0.00022 0.00041 0.00064 2.08278 A65 2.09273 0.00002 -0.00023 -0.00059 -0.00083 2.09191 A66 2.10002 -0.00014 0.00023 -0.00091 -0.00070 2.09933 A67 2.14024 0.00011 -0.00005 0.00047 0.00040 2.14065 A68 2.04283 0.00003 -0.00015 0.00040 0.00024 2.04307 A69 2.09487 -0.00002 0.00001 -0.00046 -0.00045 2.09442 A70 2.08610 0.00004 0.00018 0.00064 0.00081 2.08691 A71 2.10221 -0.00001 -0.00017 -0.00017 -0.00035 2.10186 A72 2.07107 -0.00007 -0.00016 -0.00076 -0.00092 2.07015 A73 2.07633 -0.00003 0.00003 -0.00007 -0.00004 2.07629 A74 2.13578 0.00010 0.00013 0.00083 0.00096 2.13674 A75 2.06336 -0.00006 -0.00012 -0.00057 -0.00069 2.06268 A76 2.09916 0.00007 0.00024 0.00104 0.00129 2.10045 A77 2.12066 -0.00000 -0.00012 -0.00048 -0.00060 2.12006 A78 2.08215 0.00002 0.00002 0.00020 0.00022 2.08237 A79 2.12029 -0.00002 -0.00015 -0.00051 -0.00066 2.11963 A80 2.08075 -0.00000 0.00013 0.00030 0.00043 2.08118 A81 2.08311 0.00006 -0.00012 0.00001 -0.00011 2.08300 A82 2.05269 0.00001 0.00001 0.00038 0.00039 2.05308 A83 2.14738 -0.00007 0.00011 -0.00040 -0.00029 2.14709 A84 3.13946 0.00012 0.00041 0.00399 0.00439 3.14385 A85 3.14458 -0.00012 -0.00051 -0.00235 -0.00286 3.14172 D1 0.00255 -0.00012 -0.00019 -0.00320 -0.00338 -0.00083 D2 3.11757 -0.00003 0.00054 -0.00383 -0.00330 3.11427 D3 0.00528 0.00010 0.00013 0.00362 0.00375 0.00902 D4 -3.11177 0.00003 -0.00019 0.00028 0.00010 -3.11167 D5 1.23751 0.00016 0.00375 0.02211 0.02586 1.26336 D6 -0.87040 0.00041 0.00457 0.02278 0.02736 -0.84304 D7 -2.96781 0.00009 0.00401 0.02204 0.02604 -2.94177 D8 0.00363 0.00003 -0.00006 0.00031 0.00024 0.00388 D9 3.10309 0.00004 -0.00000 0.00412 0.00415 3.10723 D10 -0.00530 -0.00001 0.00019 -0.00040 -0.00021 -0.00551 D11 -3.13552 -0.00002 0.00049 0.00117 0.00166 -3.13387 D12 -3.09983 -0.00005 0.00005 -0.00480 -0.00473 -3.10456 D13 0.05312 -0.00006 0.00035 -0.00322 -0.00286 0.05027 D14 -1.58396 0.00004 0.00067 0.00797 0.00865 -1.57531 D15 2.55196 0.00004 0.00082 0.00712 0.00794 2.55990 D16 0.51100 0.00003 0.00095 0.00749 0.00845 0.51945 D17 1.50608 0.00008 0.00079 0.01281 0.01359 1.51968 D18 -0.64118 0.00008 0.00093 0.01195 0.01288 -0.62830 D19 -2.68214 0.00007 0.00107 0.01233 0.01340 -2.66875 D20 -0.00093 -0.00004 -0.00008 -0.00014 -0.00021 -0.00114 D21 3.13253 0.00001 0.00000 0.00048 0.00048 3.13301 D22 -0.00210 0.00003 0.00018 -0.00008 0.00010 -0.00200 D23 -3.13541 -0.00001 0.00010 -0.00071 -0.00061 -3.13601 D24 0.00434 -0.00001 -0.00021 0.00028 0.00006 0.00440 D25 3.13405 0.00000 -0.00052 -0.00136 -0.00187 3.13217 D26 -0.00969 0.00010 0.00019 0.00183 0.00202 -0.00767 D27 -3.12428 -0.00001 -0.00052 0.00238 0.00184 -3.12244 D28 0.01406 -0.00002 -0.00010 0.00105 0.00095 0.01501 D29 3.14084 -0.00002 0.00008 0.00088 0.00096 -3.14138 D30 0.91200 0.00012 0.00458 -0.01006 -0.00548 0.90652 D31 3.02984 -0.00013 0.00362 -0.00939 -0.00578 3.02407 D32 -1.13969 0.00011 0.00404 -0.00914 -0.00511 -1.14480 D33 3.04532 0.00006 0.00416 -0.01111 -0.00695 3.03837 D34 -1.12002 -0.00019 0.00320 -0.01045 -0.00725 -1.12727 D35 0.99363 0.00005 0.00362 -0.01020 -0.00658 0.98705 D36 -1.14959 0.00006 0.00406 -0.01035 -0.00629 -1.15588 D37 0.96825 -0.00020 0.00310 -0.00969 -0.00659 0.96166 D38 3.08190 0.00005 0.00352 -0.00944 -0.00592 3.07598 D39 -1.05058 0.00005 -0.00191 0.00301 0.00110 -1.04948 D40 1.07977 -0.00004 -0.00230 0.00218 -0.00011 1.07966 D41 -3.14004 -0.00009 -0.00222 0.00230 0.00007 -3.13997 D42 3.11882 0.00013 -0.00113 0.00404 0.00291 3.12173 D43 -1.03401 0.00003 -0.00152 0.00321 0.00170 -1.03232 D44 1.02937 -0.00002 -0.00144 0.00333 0.00188 1.03125 D45 1.01312 0.00016 -0.00131 0.00342 0.00211 1.01523 D46 -3.13971 0.00007 -0.00169 0.00259 0.00089 -3.13882 D47 -1.07633 0.00002 -0.00162 0.00270 0.00108 -1.07526 D48 -0.02329 0.00006 0.00196 0.01599 0.01795 -0.00534 D49 3.13323 0.00017 0.00176 0.01972 0.02147 -3.12848 D50 2.05874 0.00015 0.00204 0.01461 0.01665 2.07539 D51 -1.06792 0.00025 0.00183 0.01834 0.02017 -1.04775 D52 -2.12077 0.00008 0.00201 0.01437 0.01638 -2.10438 D53 1.03576 0.00018 0.00181 0.01810 0.01990 1.05566 D54 1.00704 -0.00020 0.00015 -0.00079 -0.00063 1.00641 D55 3.10316 -0.00022 0.00004 -0.00095 -0.00092 3.10225 D56 -1.08853 -0.00021 -0.00025 -0.00134 -0.00160 -1.09013 D57 -1.13270 0.00018 0.00099 -0.00025 0.00074 -1.13196 D58 0.96342 0.00016 0.00087 -0.00041 0.00046 0.96388 D59 3.05492 0.00017 0.00058 -0.00081 -0.00022 3.05469 D60 3.08594 0.00003 0.00067 -0.00019 0.00048 3.08641 D61 -1.10113 0.00001 0.00055 -0.00036 0.00019 -1.10093 D62 0.99037 0.00002 0.00026 -0.00075 -0.00049 0.98988 D63 2.37461 -0.00007 0.00176 0.00386 0.00562 2.38023 D64 -0.79634 0.00004 0.00256 0.00321 0.00577 -0.79057 D65 -1.75979 0.00001 0.00141 0.00440 0.00581 -1.75398 D66 1.35245 0.00012 0.00221 0.00375 0.00596 1.35841 D67 0.31348 0.00003 0.00161 0.00412 0.00573 0.31921 D68 -2.85747 0.00014 0.00241 0.00347 0.00588 -2.85159 D69 -0.01186 -0.00007 -0.00004 -0.00343 -0.00347 -0.01534 D70 -3.13748 -0.00007 -0.00024 -0.00324 -0.00348 -3.14097 D71 3.10268 0.00001 0.00029 0.00022 0.00051 3.10320 D72 -0.02293 0.00001 0.00009 0.00041 0.00050 -0.02243 D73 2.86497 0.00003 0.00011 0.00213 0.00224 2.86721 D74 -0.27856 0.00003 0.00025 0.00274 0.00298 -0.27558 D75 -0.29340 0.00002 0.00032 0.00191 0.00224 -0.29117 D76 2.84625 0.00003 0.00046 0.00252 0.00298 2.84923 D77 3.12840 0.00001 0.00019 0.00128 0.00146 3.12987 D78 -0.03244 0.00001 0.00044 0.00128 0.00172 -0.03072 D79 -0.01127 0.00000 0.00006 0.00067 0.00073 -0.01054 D80 3.11107 0.00000 0.00031 0.00068 0.00099 3.11206 D81 -3.13163 -0.00001 -0.00021 -0.00112 -0.00133 -3.13296 D82 0.00176 0.00000 -0.00030 -0.00110 -0.00140 0.00036 D83 0.00806 -0.00000 -0.00008 -0.00053 -0.00061 0.00746 D84 3.14145 0.00001 -0.00017 -0.00051 -0.00068 3.14078 D85 0.00656 -0.00000 0.00003 -0.00027 -0.00024 0.00633 D86 3.13854 -0.00000 0.00011 -0.00035 -0.00025 3.13829 D87 -3.11602 -0.00000 -0.00022 -0.00027 -0.00050 -3.11651 D88 0.01596 -0.00000 -0.00015 -0.00036 -0.00051 0.01545 D89 3.13985 -0.00000 -0.00009 -0.00066 -0.00075 3.13911 D90 0.00147 0.00000 -0.00010 -0.00029 -0.00038 0.00109 D91 0.00783 -0.00000 -0.00016 -0.00057 -0.00073 0.00710 D92 -3.13055 0.00000 -0.00017 -0.00020 -0.00037 -3.13092 D93 3.14018 0.00000 0.00006 0.00080 0.00086 3.14105 D94 0.00215 -0.00000 0.00018 0.00056 0.00074 0.00289 D95 -0.00462 -0.00000 0.00007 0.00043 0.00050 -0.00412 D96 3.14053 -0.00001 0.00019 0.00019 0.00038 3.14090 D97 -0.00022 0.00000 0.00002 -0.00002 -0.00000 -0.00022 D98 -3.13356 -0.00001 0.00011 -0.00005 0.00006 -3.13350 D99 3.13781 0.00000 -0.00010 0.00022 0.00012 3.13793 D100 0.00447 -0.00000 -0.00001 0.00020 0.00018 0.00465 D101 -3.12581 0.00002 -0.00018 0.00120 0.00101 -3.12480 D102 0.01336 0.00005 0.00033 0.00263 0.00296 0.01632 D103 0.00166 -0.00008 0.00001 -0.00233 -0.00232 -0.00066 D104 3.14083 -0.00004 0.00052 -0.00090 -0.00037 3.14046 D105 -0.01400 0.00009 0.00034 0.00175 0.00208 -0.01192 D106 3.12511 -0.00002 0.00019 -0.00080 -0.00061 3.12450 D107 -3.14112 0.00019 0.00013 0.00537 0.00551 -3.13561 D108 -0.00200 0.00008 -0.00002 0.00283 0.00281 0.00080 D109 3.14086 0.00003 -0.00006 0.00072 0.00066 3.14152 D110 -0.00034 0.00002 0.00000 0.00024 0.00024 -0.00010 D111 0.00172 -0.00000 -0.00059 -0.00072 -0.00131 0.00040 D112 -3.13949 -0.00001 -0.00053 -0.00120 -0.00173 -3.14121 D113 3.14123 0.00003 0.00006 0.00102 0.00108 -3.14088 D114 -0.00010 -0.00001 0.00011 -0.00029 -0.00017 -0.00027 D115 -0.00075 0.00004 -0.00000 0.00150 0.00149 0.00074 D116 3.14110 -0.00001 0.00005 0.00019 0.00024 3.14134 D117 0.00046 -0.00004 -0.00001 -0.00104 -0.00105 -0.00059 D118 -3.13984 -0.00007 -0.00005 -0.00208 -0.00213 3.14121 D119 -3.14140 0.00001 -0.00007 0.00028 0.00022 -3.14119 D120 0.00148 -0.00002 -0.00011 -0.00076 -0.00087 0.00062 D121 3.14011 -0.00013 -0.00013 -0.00365 -0.00378 3.13632 D122 0.00095 -0.00002 0.00002 -0.00115 -0.00113 -0.00018 D123 -0.00275 -0.00010 -0.00009 -0.00264 -0.00272 -0.00547 D124 3.14128 0.00001 0.00006 -0.00013 -0.00007 3.14121 Item Value Threshold Converged? Maximum Force 0.000619 0.000002 NO RMS Force 0.000134 0.000001 NO Maximum Displacement 0.079716 0.000006 NO RMS Displacement 0.018228 0.000004 NO Predicted change in Energy=-2.980772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973347 7.942678 6.676769 2 9 0 -1.994363 10.837728 2.813307 3 9 0 2.358987 9.364672 -0.057211 4 8 0 1.077127 8.420391 4.457928 5 7 0 1.120318 11.180020 5.105054 6 7 0 2.108443 10.897495 5.977679 7 7 0 2.731653 12.569633 4.585729 8 7 0 -0.488708 7.384695 6.485854 9 7 0 3.779955 4.265988 11.985310 10 6 0 3.047876 11.756195 5.625294 11 6 0 1.508955 12.171881 4.284088 12 6 0 -0.110751 10.424490 5.112555 13 6 0 -0.060601 9.189027 4.173958 14 6 0 -1.357381 8.336677 4.369665 15 6 0 -1.371330 7.115738 3.442864 16 6 0 -1.477763 7.884357 5.798374 17 6 0 -2.190583 7.249906 8.034453 18 6 0 -0.865738 7.026808 7.761609 19 6 0 2.991191 4.736671 11.273003 20 6 0 0.125359 6.445648 8.676989 21 6 0 -0.116317 6.371155 10.056223 22 6 0 0.817434 5.809236 10.910552 23 6 0 2.023386 5.314615 10.394779 24 6 0 2.280542 5.391158 9.019856 25 6 0 1.337094 5.952346 8.174099 26 6 0 0.057889 9.649722 2.727200 27 6 0 1.167719 9.289190 1.962795 28 6 0 1.279253 9.728241 0.652941 29 6 0 0.318740 10.526587 0.052465 30 6 0 -0.792720 10.894280 0.803284 31 6 0 -0.902424 10.454717 2.112125 32 1 0 3.995871 11.800383 6.144315 33 1 0 0.875804 12.572128 3.504538 34 1 0 0.905139 7.981313 5.313698 35 1 0 -2.217424 8.970785 4.137288 36 1 0 -2.742393 7.030185 8.937135 37 1 0 -1.035166 6.771284 10.472140 38 1 0 0.623527 5.758512 11.976459 39 1 0 3.214248 5.008745 8.621731 40 1 0 1.531056 6.005663 7.108686 41 1 0 1.938227 8.666370 2.399948 42 1 0 0.440355 10.851054 -0.974813 43 1 0 -1.575979 11.517729 0.386421 44 1 0 -0.933081 11.085216 4.832915 45 1 0 -0.262709 10.094972 6.141721 46 1 0 -0.488815 6.496880 3.620562 47 1 0 -2.264519 6.511737 3.621913 48 1 0 -1.373394 7.428108 2.395719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926059 0.000000 3 F 8.706453 5.418619 0.000000 4 O 4.643038 4.240561 4.787621 0.000000 5 N 5.450575 3.882075 5.610594 2.834818 0.000000 6 N 5.919819 5.181683 6.231550 3.083715 1.348216 7 N 7.637289 5.336310 5.653985 4.468781 2.190233 8 N 2.553670 5.260992 7.405496 2.763510 4.347421 9 N 9.343755 12.675021 13.154392 9.012537 10.110166 10 C 7.204418 5.845941 6.203613 4.046503 2.078006 11 C 6.610757 4.026959 5.239261 3.780261 1.344920 12 C 4.098855 3.000883 5.826602 2.419918 1.444442 13 C 4.037516 2.882538 4.877299 1.402094 2.495108 14 C 2.844171 3.013844 5.870723 2.437545 3.842446 15 C 3.702490 3.825928 5.587798 2.954220 5.048720 16 C 1.735440 4.230828 7.155407 2.934551 4.253483 17 C 1.713464 6.338086 9.520811 4.983923 5.915171 18 C 2.541203 6.346858 8.774874 4.078126 5.315156 19 C 8.184104 11.560497 12.255277 7.979891 9.113754 20 C 3.980447 7.626687 9.476077 4.754571 6.013564 21 C 4.696064 8.714193 10.833735 6.079850 7.012028 22 C 6.070134 9.937671 11.632254 6.965768 7.914599 23 C 6.760005 10.204205 11.214262 6.766642 7.949825 24 C 6.293144 9.298450 9.908991 5.606749 7.083976 25 C 4.978285 7.981457 8.968985 4.468641 6.065857 26 C 5.263220 2.372870 3.623431 2.354893 3.020721 27 C 6.417404 3.622168 2.346325 2.643617 3.667598 28 C 7.586787 4.076114 1.342507 4.028555 4.685534 29 C 7.835549 3.615177 2.350465 4.941591 5.157340 30 C 6.925670 2.342507 3.607410 4.793004 4.716629 31 C 5.606695 1.353028 4.065836 3.682377 3.684450 32 H 7.983445 6.921360 6.860830 4.773606 3.119890 33 H 6.805205 3.424004 5.017336 4.264553 2.135276 34 H 4.111218 4.776837 5.733586 0.977093 3.212719 35 H 2.842074 2.299600 6.220330 3.355565 4.117987 36 H 2.448518 7.249703 10.600574 6.048529 6.842990 37 H 4.419678 8.724319 11.362797 6.584229 7.272461 38 H 6.767186 10.798849 12.681696 7.988721 8.766742 39 H 7.118790 9.738812 9.748312 5.791706 7.405147 40 H 4.922218 7.363947 7.957291 3.614343 5.563922 41 H 6.552746 4.511200 2.588878 2.244389 3.782196 42 H 8.868975 4.503098 2.594701 5.985673 6.126610 43 H 7.368995 2.554843 4.507374 5.762781 5.445141 44 H 4.175887 2.294860 6.140954 3.358995 2.073523 45 H 3.502314 3.824742 6.770035 2.726635 2.040778 46 H 4.195668 4.664901 5.464450 2.617871 5.169606 47 H 3.447053 4.409199 6.561402 3.938081 5.953966 48 H 4.599133 3.490773 4.868039 3.352967 5.256990 6 7 8 9 10 6 N 0.000000 7 N 2.263175 0.000000 8 N 4.398091 6.392557 0.000000 9 N 9.102883 11.171538 7.628357 0.000000 10 C 1.320635 1.357341 5.688410 9.853373 0.000000 11 C 2.202656 1.320676 5.635209 11.268070 2.083244 12 C 2.428373 3.599784 3.356956 10.014964 3.466016 13 C 3.298033 4.403945 2.963739 10.000170 4.284782 14 C 4.599503 5.889380 2.477724 10.047924 5.716292 15 C 5.730252 6.919941 3.179803 10.374497 6.769507 16 C 4.687433 6.414165 1.304040 8.889003 5.958398 17 C 6.001404 8.026307 2.304931 7.756311 7.317933 18 C 5.197152 7.331463 1.377602 6.858880 6.499795 19 C 8.171625 10.302538 6.483712 1.162357 9.009637 20 C 5.571162 7.812450 2.461699 5.389989 6.786447 21 C 6.486281 8.744048 3.730077 4.830532 7.657932 22 C 7.203494 9.453602 4.875042 3.509024 8.262878 23 C 7.119450 9.321051 5.086801 2.591320 8.080317 24 C 6.293187 8.449585 4.250188 3.508300 7.254347 25 C 5.465688 7.655697 2.869730 4.830808 6.565657 26 C 4.040708 4.373674 4.422283 11.338032 4.666497 27 C 4.426161 4.481850 5.179663 11.511175 4.799480 28 C 5.514304 5.064563 6.529989 12.826235 5.653753 29 C 6.200707 5.526904 7.204995 13.912869 6.325863 30 C 5.932210 5.434603 6.685896 13.779743 6.224537 31 C 4.919744 4.878330 5.359636 12.558058 5.444362 32 H 2.098894 2.149228 6.302888 9.535773 1.081679 33 H 3.231133 2.147826 6.136742 12.220866 3.143446 34 H 3.223807 4.991871 1.916432 8.159572 4.351798 35 H 5.080589 6.135648 3.319624 10.940527 6.139712 36 H 6.873505 8.921065 3.348665 7.711886 8.175004 37 H 6.863533 9.080728 4.070057 5.634854 8.063033 38 H 8.037381 10.269297 5.833377 3.491525 9.065703 39 H 6.549137 8.584244 4.890704 3.490756 7.384741 40 H 5.053967 7.133895 2.523707 5.644951 6.129422 41 H 4.219840 4.543416 4.922127 10.706750 4.602304 42 H 7.149952 6.254853 8.278910 14.915791 7.154010 43 H 6.724717 6.107076 7.447631 14.690405 6.991616 44 H 3.255241 3.961675 4.077197 10.948577 4.114134 45 H 2.508648 4.184646 2.741369 9.190632 3.739831 46 H 5.627359 6.941275 2.999685 9.652372 6.647370 47 H 6.626259 7.911308 3.481052 10.560562 7.729129 48 H 6.081963 6.934179 4.184944 11.336502 6.979264 11 12 13 14 15 11 C 0.000000 12 C 2.522534 0.000000 13 C 3.372395 1.552368 0.000000 14 C 4.788736 2.542623 1.564110 0.000000 15 C 5.879479 3.914685 2.559499 1.532921 0.000000 16 C 5.440258 2.965021 2.519770 1.503427 2.480026 17 C 7.209553 4.789694 4.816682 3.912284 4.666033 18 C 6.648616 4.373985 4.265522 3.669163 4.349149 19 C 10.311367 8.940047 8.918147 8.917745 9.273760 20 C 7.348582 5.347160 5.276172 4.932296 5.484994 21 C 8.343109 6.392919 6.522618 6.143326 6.772443 22 C 9.212571 7.468525 7.587861 7.341728 7.890754 23 C 9.199309 7.652925 7.619231 7.540851 7.943379 24 C 8.306686 6.805858 6.586917 6.598093 6.885723 25 C 7.337870 5.609758 5.332053 5.236310 5.574372 26 C 3.300117 2.513686 1.522954 2.534712 2.995983 27 C 3.716820 3.583905 2.531412 3.616135 3.655306 28 C 4.382849 4.722820 3.805722 4.764696 4.651282 29 C 4.693638 5.079310 4.349675 5.122822 5.097551 30 C 4.364169 4.388120 3.847770 4.424845 4.645379 31 C 3.671624 3.103262 2.561600 3.128828 3.624847 32 H 3.127811 4.452185 5.211185 6.618455 7.619093 33 H 1.081100 2.858559 3.573563 4.865656 5.901322 34 H 4.357240 2.653602 1.920998 2.477191 3.071083 35 H 4.914720 2.739065 2.168147 1.093512 2.153903 36 H 8.133993 5.751023 5.877113 4.948430 5.663405 37 H 8.598313 6.551764 6.816330 6.308286 7.045734 38 H 10.054246 8.332089 8.550759 8.272499 8.868132 39 H 8.545974 7.259492 6.926909 7.074954 7.231017 40 H 6.782410 5.119190 4.613004 4.612909 4.805659 41 H 4.002857 3.827209 2.723159 3.853507 3.800697 42 H 5.526530 6.127130 5.433520 6.173929 6.062232 43 H 5.013636 5.067386 4.697303 5.102265 5.362951 44 H 2.728661 1.091323 2.188830 2.819415 4.228600 45 H 3.301991 1.091264 2.175700 2.725819 4.169976 46 H 6.052849 4.218423 2.781595 2.168044 1.092426 47 H 6.834824 4.708542 3.511395 2.170816 1.093007 48 H 5.863212 4.237189 2.826022 2.173067 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.431191 0.000000 18 C 2.228062 1.370923 0.000000 19 C 7.736345 6.607218 5.696535 0.000000 20 C 3.595317 2.534417 1.468993 4.227633 0.000000 21 C 4.719385 3.026935 2.501353 3.716005 1.402228 22 C 5.975653 4.404049 3.772452 2.450915 2.423385 23 C 6.323651 5.203271 4.267579 1.428965 2.798669 24 C 5.542458 4.941348 3.762660 2.451540 2.423699 25 C 4.159346 3.761338 2.485374 3.717137 1.401623 26 C 3.860939 6.243530 5.751351 10.284603 6.758005 27 C 4.866600 7.232005 6.548249 10.522854 7.365639 28 C 6.121807 8.524589 7.901385 11.858845 8.745984 29 C 6.574517 8.985848 8.548822 12.906029 9.543263 30 C 5.871954 8.217377 7.961216 12.721994 9.090018 31 C 4.530585 6.855956 6.608221 11.479458 7.760567 32 H 6.739110 7.908962 7.002707 8.786857 7.075909 33 H 5.725047 7.632097 7.204596 11.234692 8.053023 34 H 2.433626 4.185805 3.168495 7.098777 3.778631 35 H 2.118167 4.260286 4.329181 9.796725 5.698582 36 H 3.490089 1.080559 2.214431 6.602308 2.938258 37 H 4.824822 2.739778 2.727815 4.581766 2.162273 38 H 6.863190 5.067828 4.646659 2.672984 3.406880 39 H 6.185099 5.880467 4.632351 2.674514 3.407195 40 H 3.781455 4.031846 2.685828 4.591717 2.151545 41 H 4.881581 7.127488 6.268796 9.761269 6.900677 42 H 7.639145 10.052710 9.625789 13.924850 10.614335 43 H 6.519223 8.779774 8.664076 13.614677 9.866816 44 H 3.387373 5.151773 5.005244 9.857924 6.117417 45 H 2.545793 3.923459 3.521550 8.101191 4.460465 46 H 2.765136 4.790145 4.191798 8.588866 5.093848 47 H 2.690735 4.474469 4.399884 9.450530 5.591930 48 H 3.434693 5.700428 5.404770 10.251810 6.531909 21 22 23 24 25 21 C 0.000000 22 C 1.384746 0.000000 23 C 2.410234 1.401781 0.000000 24 C 2.789154 2.426974 1.400858 0.000000 25 C 2.414580 2.789032 2.410211 1.385759 0.000000 26 C 8.030811 9.071576 9.024860 7.916632 6.706390 27 C 8.698693 9.607036 9.360971 8.138497 7.052909 28 C 10.081635 10.990471 10.720879 9.477242 8.415970 29 C 10.841221 11.849057 11.706150 10.518336 9.376656 30 C 10.321486 11.428348 11.448140 10.355739 9.126212 31 C 8.966724 10.097065 10.177592 9.137157 7.876187 32 H 7.854275 8.289350 8.001396 7.231131 6.737111 33 H 9.075294 10.029415 10.072928 9.162879 8.114131 34 H 5.111510 6.004198 5.846293 4.726123 3.533439 35 H 6.797538 8.067395 8.396919 7.542207 6.167773 36 H 2.929668 4.249407 5.270727 5.284233 4.287910 37 H 1.085069 2.133043 3.388600 3.873990 3.402832 38 H 2.147093 1.084588 2.158324 3.409128 3.873589 39 H 3.873834 3.409429 2.157640 1.084689 2.148130 40 H 3.396380 3.873245 3.393869 2.142875 1.084237 41 H 8.252740 9.047087 8.669420 7.393739 6.408441 42 H 11.919024 12.916037 12.744637 11.536470 10.416529 43 H 11.050923 12.209531 12.312647 11.266934 10.005369 44 H 7.083250 8.236380 8.542533 7.764029 6.531736 45 H 5.404773 6.501999 6.794597 6.072697 4.883777 46 H 6.447658 7.437950 7.321129 6.168008 4.936108 47 H 6.784901 7.944571 8.104996 7.145002 5.831547 48 H 7.834585 8.939959 8.943709 7.834513 6.550901 26 27 28 29 30 26 C 0.000000 27 C 1.394999 0.000000 28 C 2.408412 1.385973 0.000000 29 C 2.826861 2.429255 1.385826 0.000000 30 C 2.444159 2.786413 2.382293 1.390780 0.000000 31 C 1.395900 2.380387 2.723362 2.395539 1.385033 32 H 5.640010 5.638230 6.467532 7.228726 7.230369 33 H 3.132682 3.638663 4.047477 4.051095 3.591089 34 H 3.192396 3.606666 4.991429 5.873913 5.631335 35 H 2.761585 4.035963 4.994113 5.053556 4.104290 36 H 7.298414 8.308640 9.595885 10.026601 9.213685 37 H 8.334522 9.143386 10.512697 11.158181 10.514022 38 H 10.050386 10.631806 12.017104 12.845586 12.378276 39 H 8.139211 8.176302 9.461472 10.595417 10.574659 40 H 5.886154 6.115044 7.456382 8.467510 8.310031 41 H 2.147032 1.082908 2.147987 3.404970 3.869236 42 H 3.910803 3.405586 2.148032 1.084144 2.164249 43 H 3.411484 3.870299 3.380185 2.164220 1.084416 44 H 2.734355 3.984552 4.920161 4.973110 4.036593 45 H 3.458320 4.489858 5.713041 6.132162 5.423902 46 H 3.322257 3.645448 4.730172 5.442610 5.231304 47 H 4.005127 4.716691 5.631963 5.960974 5.414568 48 H 2.663460 3.179356 3.919747 4.237302 3.858417 31 32 33 34 35 31 C 0.000000 32 H 6.485573 0.000000 33 H 3.095858 4.159187 0.000000 34 H 4.431149 4.982754 4.934522 0.000000 35 H 2.834178 7.116166 4.789375 3.480431 0.000000 36 H 7.854532 8.715436 8.562569 5.228617 5.203850 37 H 9.136473 8.326659 9.265478 5.642560 6.809250 38 H 11.031226 9.049355 10.874855 7.029406 8.935452 39 H 9.432951 7.271511 9.426492 5.011110 8.081525 40 H 7.119096 6.370565 7.519156 2.741706 5.627811 41 H 3.369024 5.298700 4.195689 3.166467 4.514472 42 H 3.389591 8.014043 4.818329 6.927973 6.060758 43 H 2.135819 8.017402 4.104345 6.552880 4.579015 44 H 2.793057 5.150320 2.692129 3.639289 2.569875 45 H 4.095888 4.587367 3.793053 2.552850 3.017029 46 H 4.255694 7.389782 6.227703 2.648275 3.061911 47 H 4.436424 8.574659 6.826694 3.881820 2.512916 48 H 3.076134 7.873866 5.722702 3.743307 2.474935 36 37 38 39 40 36 H 0.000000 37 H 2.310388 0.000000 38 H 4.709996 2.457630 0.000000 39 H 6.298196 4.958637 4.304438 0.000000 40 H 4.759752 4.299360 4.957813 2.473112 0.000000 41 H 8.204884 8.808672 10.094238 7.329190 5.423778 42 H 11.089438 12.241504 13.917722 11.572411 9.487381 43 H 9.726935 11.159881 13.127657 11.538347 9.231759 44 H 6.046612 7.100795 9.045830 8.275202 6.087115 45 H 4.832814 5.513268 7.323556 6.641489 4.568923 46 H 5.799050 6.878802 8.461886 6.398352 4.060564 47 H 5.361785 6.964502 8.871674 7.567962 5.178812 48 H 6.694971 8.110142 9.928033 8.103271 5.715876 41 42 43 44 45 41 H 0.000000 42 H 4.290160 0.000000 43 H 4.953199 2.522502 0.000000 44 H 4.473763 5.972509 4.513501 0.000000 45 H 4.570108 7.191037 6.072264 1.772839 0.000000 46 H 3.476653 6.398411 6.070462 4.766550 4.399276 47 H 4.878393 6.875748 6.000204 4.914873 4.816249 48 H 3.535554 5.134855 4.561065 4.416814 4.730573 46 47 48 46 H 0.000000 47 H 1.775767 0.000000 48 H 1.774797 1.771269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306258 0.0726520 0.0656487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.5417248110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.003637 -0.004146 0.008211 Rot= 1.000000 0.000234 -0.000138 0.000060 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1366 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2978 2769. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74672308 A.U. after 9 cycles NFock= 9 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 -0.000079706 -0.000100307 -0.000040170 2 9 -0.000401013 -0.000171285 0.000044437 3 9 -0.000380271 0.000148269 0.000189233 4 8 -0.000732420 -0.000294760 0.000580579 5 7 -0.001154360 -0.000836287 -0.000267677 6 7 0.000133076 0.000712027 -0.000673588 7 7 -0.000293626 -0.000674323 0.000405196 8 7 -0.000085407 -0.000095921 -0.000193652 9 7 -0.000278808 0.000100471 -0.000081544 10 6 0.001211354 0.000207162 0.000507118 11 6 -0.000149494 0.000334234 0.000019939 12 6 0.000227192 0.000314915 0.000223881 13 6 0.000370752 -0.000004115 0.000064945 14 6 0.000351813 -0.000003050 0.000102897 15 6 -0.000103412 -0.000016420 0.000020796 16 6 0.000059115 -0.000125576 0.000124375 17 6 -0.000039024 0.000177581 0.000186736 18 6 0.000009711 -0.000104682 -0.000242530 19 6 0.000455455 -0.000163706 0.000071554 20 6 0.000036688 -0.000001777 -0.000009732 21 6 0.000127367 -0.000091917 -0.000053070 22 6 -0.000095571 0.000078094 -0.000286738 23 6 -0.000009643 -0.000032138 0.000123382 24 6 -0.000286747 0.000115653 0.000047969 25 6 -0.000010289 -0.000011273 0.000051435 26 6 0.000073127 0.000170580 -0.000189298 27 6 -0.000061066 -0.000124568 -0.000083371 28 6 0.000409768 -0.000141433 -0.000368919 29 6 -0.000024883 0.000021847 0.000043665 30 6 0.000015889 -0.000042624 0.000053786 31 6 0.000280569 0.000054573 -0.000199922 32 1 0.000104589 0.000037017 0.000040275 33 1 -0.000049705 -0.000084128 -0.000101778 34 1 0.000376522 0.000309700 -0.000253566 35 1 -0.000095152 0.000244913 -0.000125246 36 1 0.000009813 0.000013138 0.000014923 37 1 -0.000042760 0.000048950 -0.000003775 38 1 0.000058213 -0.000033060 0.000041422 39 1 0.000043507 -0.000017384 0.000043359 40 1 -0.000040241 0.000036409 -0.000006872 41 1 -0.000045111 0.000106342 0.000043671 42 1 0.000048697 -0.000027100 0.000009053 43 1 -0.000039767 0.000003807 0.000029509 44 1 0.000030807 -0.000079338 -0.000024036 45 1 -0.000001690 0.000037608 0.000120230 46 1 0.000008370 0.000043287 -0.000005252 47 1 0.000004487 -0.000034512 0.000012724 48 1 0.000053283 -0.000004892 -0.000006352 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211354 RMS 0.000255410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000939280 RMS 0.000166300 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.01D-06 DEPred=-2.98D-05 R= 3.38D-02 Trust test= 3.38D-02 RLast= 7.74D-02 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00243 0.00333 0.00614 0.00798 0.00814 Eigenvalues --- 0.01114 0.01177 0.01312 0.01504 0.01683 Eigenvalues --- 0.01702 0.01717 0.01801 0.01805 0.02000 Eigenvalues --- 0.02074 0.02080 0.02141 0.02148 0.02157 Eigenvalues --- 0.02182 0.02183 0.02185 0.02194 0.02213 Eigenvalues --- 0.02215 0.02219 0.02236 0.02244 0.02253 Eigenvalues --- 0.02264 0.02269 0.02277 0.02368 0.02478 Eigenvalues --- 0.02528 0.02556 0.02652 0.04219 0.04509 Eigenvalues --- 0.04999 0.05379 0.05465 0.05599 0.05627 Eigenvalues --- 0.05899 0.06627 0.07254 0.09596 0.12718 Eigenvalues --- 0.15710 0.15918 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16017 0.16357 0.16483 Eigenvalues --- 0.17326 0.18788 0.20766 0.21986 0.22015 Eigenvalues --- 0.22377 0.22957 0.23119 0.23522 0.23665 Eigenvalues --- 0.23842 0.24027 0.24577 0.24907 0.24974 Eigenvalues --- 0.24998 0.24999 0.25000 0.25017 0.25164 Eigenvalues --- 0.26246 0.27272 0.27968 0.29174 0.29523 Eigenvalues --- 0.30675 0.31737 0.33407 0.34390 0.34434 Eigenvalues --- 0.34489 0.34568 0.34610 0.34775 0.35334 Eigenvalues --- 0.35388 0.35419 0.35454 0.35475 0.35497 Eigenvalues --- 0.35537 0.35685 0.35823 0.35859 0.35950 Eigenvalues --- 0.37021 0.39310 0.41001 0.41729 0.42452 Eigenvalues --- 0.43002 0.43141 0.45266 0.45431 0.45516 Eigenvalues --- 0.46738 0.46768 0.47006 0.47129 0.47614 Eigenvalues --- 0.47789 0.48113 0.48200 0.49235 0.52199 Eigenvalues --- 0.52730 0.53946 0.54394 0.56938 0.59442 Eigenvalues --- 0.63016 0.64442 1.26654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.20984670D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54094 0.58238 0.03815 -0.01280 -0.11334 RFO-DIIS coefs: -0.03533 Iteration 1 RMS(Cart)= 0.01346059 RMS(Int)= 0.00003856 Iteration 2 RMS(Cart)= 0.00006842 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27951 0.00007 0.00073 -0.00037 0.00036 3.27986 R2 3.23798 0.00001 -0.00007 0.00024 0.00016 3.23814 R3 2.55685 0.00030 0.00012 0.00040 0.00051 2.55737 R4 2.53697 -0.00045 -0.00035 -0.00049 -0.00085 2.53612 R5 2.64957 -0.00023 -0.00029 -0.00032 -0.00061 2.64897 R6 1.84644 -0.00043 -0.00065 -0.00019 -0.00083 1.84560 R7 2.54776 0.00046 0.00042 -0.00006 0.00036 2.54811 R8 2.54153 -0.00003 0.00008 0.00022 0.00030 2.54183 R9 2.72960 -0.00033 -0.00003 -0.00090 -0.00093 2.72867 R10 2.49564 0.00012 -0.00002 0.00010 0.00008 2.49572 R11 2.56500 -0.00022 0.00001 -0.00030 -0.00029 2.56471 R12 2.49572 0.00037 0.00019 -0.00032 -0.00013 2.49558 R13 2.46428 -0.00027 -0.00020 -0.00023 -0.00043 2.46385 R14 2.60329 -0.00013 0.00012 -0.00043 -0.00031 2.60298 R15 2.19654 -0.00028 0.00002 -0.00022 -0.00020 2.19633 R16 2.04408 0.00011 0.00010 0.00001 0.00011 2.04419 R17 2.04298 0.00007 -0.00001 0.00017 0.00016 2.04314 R18 2.93355 0.00012 0.00059 -0.00059 -0.00000 2.93355 R19 2.06230 -0.00007 -0.00017 0.00029 0.00012 2.06242 R20 2.06219 0.00010 -0.00012 0.00049 0.00037 2.06256 R21 2.95574 -0.00009 0.00077 -0.00126 -0.00049 2.95525 R22 2.87797 0.00040 0.00043 0.00041 0.00084 2.87881 R23 2.89680 -0.00000 -0.00007 0.00010 0.00003 2.89683 R24 2.84107 -0.00012 0.00040 -0.00103 -0.00062 2.84044 R25 2.06644 0.00024 0.00003 0.00039 0.00042 2.06686 R26 2.06439 -0.00002 -0.00003 -0.00000 -0.00003 2.06435 R27 2.06548 0.00002 -0.00010 0.00019 0.00009 2.06558 R28 2.06499 0.00000 0.00008 -0.00012 -0.00004 2.06495 R29 2.59067 0.00008 -0.00004 0.00019 0.00016 2.59082 R30 2.04196 0.00001 0.00006 -0.00009 -0.00003 2.04193 R31 2.77599 -0.00008 -0.00001 -0.00015 -0.00016 2.77584 R32 2.70035 0.00014 -0.00015 0.00050 0.00035 2.70070 R33 2.64983 -0.00012 0.00016 -0.00048 -0.00032 2.64950 R34 2.64868 -0.00016 0.00027 -0.00069 -0.00042 2.64826 R35 2.61679 -0.00007 -0.00015 0.00009 -0.00006 2.61673 R36 2.05048 0.00005 0.00001 0.00013 0.00014 2.05062 R37 2.64898 -0.00005 0.00026 -0.00048 -0.00022 2.64876 R38 2.04957 0.00003 0.00005 0.00001 0.00006 2.04964 R39 2.64724 -0.00009 0.00014 -0.00037 -0.00024 2.64700 R40 2.61871 -0.00005 -0.00018 0.00015 -0.00003 2.61868 R41 2.04977 0.00003 0.00008 -0.00004 0.00004 2.04981 R42 2.04891 0.00000 -0.00002 0.00004 0.00002 2.04893 R43 2.63617 0.00005 0.00015 -0.00015 -0.00000 2.63616 R44 2.63787 0.00004 -0.00007 0.00012 0.00005 2.63791 R45 2.61911 0.00012 0.00014 0.00004 0.00018 2.61929 R46 2.04640 -0.00008 -0.00002 -0.00010 -0.00013 2.04627 R47 2.61883 -0.00004 0.00016 -0.00020 -0.00005 2.61878 R48 2.62819 0.00001 -0.00013 0.00014 0.00001 2.62820 R49 2.04874 -0.00001 0.00005 -0.00008 -0.00003 2.04870 R50 2.61733 -0.00009 0.00000 -0.00017 -0.00016 2.61717 R51 2.04925 0.00002 -0.00000 0.00005 0.00004 2.04929 A1 1.56457 -0.00007 0.00021 -0.00054 -0.00033 1.56424 A2 1.85553 0.00039 0.00028 0.00252 0.00280 1.85833 A3 1.91542 -0.00060 -0.00084 -0.00035 -0.00119 1.91424 A4 2.10793 0.00048 -0.00024 0.00090 0.00066 2.10859 A5 2.25906 0.00012 0.00103 -0.00049 0.00054 2.25960 A6 1.78482 0.00091 0.00140 0.00041 0.00181 1.78663 A7 1.78250 0.00071 0.00106 0.00042 0.00148 1.78398 A8 1.96079 -0.00006 -0.00005 -0.00025 -0.00029 1.96050 A9 2.01341 -0.00094 -0.00149 -0.00046 -0.00194 2.01147 A10 2.11995 0.00051 0.00081 0.00030 0.00111 2.12106 A11 2.14980 0.00043 0.00067 0.00017 0.00083 2.15064 A12 1.92860 -0.00008 -0.00013 -0.00001 -0.00015 1.92846 A13 2.14594 -0.00003 -0.00029 0.00024 -0.00005 2.14589 A14 2.20856 0.00010 0.00042 -0.00019 0.00023 2.20878 A15 1.96666 -0.00026 -0.00063 0.00003 -0.00060 1.96607 A16 1.90096 0.00009 0.00076 -0.00057 0.00018 1.90114 A17 1.85617 0.00007 -0.00007 0.00035 0.00028 1.85645 A18 1.92971 0.00001 -0.00008 -0.00071 -0.00079 1.92892 A19 1.91176 0.00014 0.00037 0.00035 0.00072 1.91249 A20 1.89605 -0.00004 -0.00034 0.00062 0.00028 1.89633 A21 1.91777 -0.00025 0.00034 -0.00040 -0.00007 1.91770 A22 1.92696 0.00012 0.00042 -0.00067 -0.00025 1.92671 A23 1.87036 0.00021 -0.00020 0.00125 0.00105 1.87141 A24 1.90844 0.00018 0.00050 -0.00068 -0.00018 1.90826 A25 1.91361 0.00016 -0.00022 0.00034 0.00012 1.91373 A26 1.92646 -0.00043 -0.00086 0.00020 -0.00066 1.92580 A27 1.94543 0.00005 -0.00037 0.00061 0.00023 1.94566 A28 1.92756 0.00028 0.00168 -0.00181 -0.00012 1.92743 A29 1.88544 -0.00022 -0.00058 -0.00012 -0.00069 1.88475 A30 1.91155 -0.00028 0.00042 -0.00115 -0.00074 1.91081 A31 1.90311 0.00009 -0.00056 0.00123 0.00067 1.90377 A32 1.88960 0.00009 -0.00064 0.00133 0.00069 1.89029 A33 1.92358 -0.00006 -0.00014 -0.00044 -0.00058 1.92300 A34 1.92680 0.00004 -0.00005 0.00047 0.00042 1.92722 A35 1.93019 0.00001 0.00000 0.00016 0.00016 1.93035 A36 1.89702 0.00001 0.00015 -0.00013 0.00002 1.89704 A37 1.89583 -0.00001 0.00002 -0.00037 -0.00035 1.89548 A38 1.88957 0.00001 0.00002 0.00030 0.00032 1.88988 A39 1.98195 0.00012 -0.00026 0.00069 0.00043 1.98238 A40 2.14110 0.00013 -0.00104 0.00114 0.00010 2.14120 A41 2.15981 -0.00025 0.00125 -0.00176 -0.00051 2.15930 A42 1.92791 -0.00010 -0.00033 0.00025 -0.00007 1.92784 A43 2.10697 0.00006 0.00037 -0.00018 0.00019 2.10715 A44 2.24808 0.00004 -0.00008 -0.00007 -0.00015 2.24793 A45 1.98944 0.00010 0.00044 -0.00014 0.00030 1.98973 A46 2.08885 -0.00009 -0.00020 -0.00019 -0.00038 2.08847 A47 2.20479 -0.00001 -0.00024 0.00033 0.00009 2.20488 A48 2.11490 0.00005 0.00003 0.00029 0.00033 2.11523 A49 2.09317 -0.00002 -0.00018 0.00003 -0.00015 2.09302 A50 2.07512 -0.00002 0.00015 -0.00033 -0.00018 2.07494 A51 2.10852 0.00001 -0.00011 0.00020 0.00009 2.10860 A52 2.09831 -0.00003 0.00011 -0.00040 -0.00029 2.09801 A53 2.07621 0.00003 0.00000 0.00019 0.00020 2.07641 A54 2.09012 0.00008 -0.00005 0.00041 0.00036 2.09048 A55 2.09989 0.00003 -0.00004 0.00040 0.00035 2.10024 A56 2.09314 -0.00011 0.00010 -0.00081 -0.00071 2.09242 A57 2.09352 0.00012 -0.00006 0.00042 0.00036 2.09388 A58 2.09553 0.00005 -0.00010 0.00047 0.00037 2.09590 A59 2.09413 -0.00016 0.00017 -0.00090 -0.00073 2.09340 A60 2.08998 0.00011 -0.00011 0.00066 0.00055 2.09053 A61 2.09324 -0.00011 0.00011 -0.00081 -0.00070 2.09254 A62 2.09996 0.00000 0.00000 0.00015 0.00015 2.10011 A63 2.10846 -0.00001 -0.00004 -0.00005 -0.00009 2.10837 A64 2.08278 -0.00005 -0.00003 -0.00042 -0.00045 2.08233 A65 2.09191 0.00006 0.00007 0.00048 0.00055 2.09246 A66 2.09933 0.00020 0.00035 -0.00009 0.00026 2.09959 A67 2.14065 -0.00013 -0.00017 -0.00002 -0.00019 2.14046 A68 2.04307 -0.00006 -0.00015 0.00009 -0.00006 2.04302 A69 2.09442 0.00003 0.00014 -0.00002 0.00013 2.09454 A70 2.08691 -0.00007 -0.00016 -0.00024 -0.00040 2.08651 A71 2.10186 0.00004 0.00002 0.00025 0.00027 2.10213 A72 2.07015 0.00010 0.00020 0.00018 0.00038 2.07053 A73 2.07629 -0.00005 0.00004 -0.00019 -0.00015 2.07615 A74 2.13674 -0.00005 -0.00024 0.00000 -0.00023 2.13651 A75 2.06268 0.00002 0.00016 -0.00002 0.00014 2.06282 A76 2.10045 -0.00007 -0.00027 -0.00019 -0.00046 2.09999 A77 2.12006 0.00004 0.00011 0.00021 0.00032 2.12038 A78 2.08237 0.00002 -0.00007 0.00009 0.00001 2.08239 A79 2.11963 0.00004 0.00012 0.00018 0.00030 2.11993 A80 2.08118 -0.00006 -0.00005 -0.00026 -0.00031 2.08087 A81 2.08300 -0.00001 -0.00004 0.00019 0.00015 2.08315 A82 2.05308 -0.00004 -0.00011 -0.00004 -0.00015 2.05294 A83 2.14709 0.00004 0.00016 -0.00015 0.00001 2.14710 A84 3.14385 -0.00027 -0.00245 -0.00386 -0.00631 3.13754 A85 3.14172 0.00007 0.00201 -0.00212 -0.00011 3.14161 D1 -0.00083 0.00010 0.00246 -0.00172 0.00075 -0.00009 D2 3.11427 0.00004 0.00035 0.00140 0.00175 3.11601 D3 0.00902 -0.00012 -0.00230 0.00069 -0.00161 0.00741 D4 -3.11167 -0.00003 -0.00061 0.00066 0.00005 -3.11162 D5 1.26336 -0.00017 -0.00690 -0.00026 -0.00716 1.25621 D6 -0.84304 -0.00032 -0.00801 0.00127 -0.00674 -0.84978 D7 -2.94177 0.00001 -0.00709 0.00066 -0.00644 -2.94821 D8 0.00388 -0.00002 -0.00030 0.00012 -0.00018 0.00370 D9 3.10723 -0.00000 -0.00148 0.00153 0.00005 3.10728 D10 -0.00551 0.00005 0.00018 0.00075 0.00092 -0.00459 D11 -3.13387 -0.00005 0.00003 -0.00189 -0.00186 -3.13573 D12 -3.10456 0.00002 0.00153 -0.00086 0.00067 -3.10389 D13 0.05027 -0.00008 0.00139 -0.00349 -0.00211 0.04816 D14 -1.57531 -0.00005 -0.00229 0.00090 -0.00140 -1.57671 D15 2.55990 0.00005 -0.00231 0.00220 -0.00011 2.55979 D16 0.51945 0.00001 -0.00225 0.00158 -0.00067 0.51878 D17 1.51968 -0.00004 -0.00379 0.00262 -0.00116 1.51851 D18 -0.62830 0.00006 -0.00380 0.00392 0.00013 -0.62817 D19 -2.66875 0.00002 -0.00374 0.00330 -0.00044 -2.66919 D20 -0.00114 -0.00001 0.00034 -0.00096 -0.00062 -0.00177 D21 3.13301 0.00000 -0.00016 0.00024 0.00008 3.13309 D22 -0.00200 0.00004 -0.00024 0.00139 0.00115 -0.00085 D23 -3.13601 0.00002 0.00027 0.00016 0.00043 -3.13558 D24 0.00440 -0.00005 0.00004 -0.00122 -0.00119 0.00321 D25 3.13217 0.00005 0.00018 0.00154 0.00171 3.13389 D26 -0.00767 -0.00006 -0.00191 0.00225 0.00035 -0.00732 D27 -3.12244 -0.00000 0.00028 -0.00095 -0.00068 -3.12312 D28 0.01501 -0.00004 0.00009 -0.00173 -0.00164 0.01337 D29 -3.14138 -0.00002 0.00017 -0.00128 -0.00112 3.14068 D30 0.90652 0.00009 0.00302 0.00224 0.00526 0.91178 D31 3.02407 0.00020 0.00407 0.00073 0.00480 3.02887 D32 -1.14480 -0.00012 0.00320 0.00076 0.00395 -1.14085 D33 3.03837 0.00002 0.00349 0.00100 0.00450 3.04286 D34 -1.12727 0.00013 0.00455 -0.00051 0.00404 -1.12324 D35 0.98705 -0.00018 0.00367 -0.00048 0.00319 0.99024 D36 -1.15588 0.00007 0.00325 0.00155 0.00481 -1.15108 D37 0.96166 0.00018 0.00431 0.00004 0.00435 0.96601 D38 3.07598 -0.00013 0.00343 0.00007 0.00350 3.07948 D39 -1.04948 -0.00009 -0.00333 0.00051 -0.00282 -1.05230 D40 1.07966 -0.00022 -0.00189 -0.00180 -0.00369 1.07597 D41 -3.13997 -0.00009 -0.00205 -0.00129 -0.00334 3.13988 D42 3.12173 0.00003 -0.00434 0.00187 -0.00247 3.11926 D43 -1.03232 -0.00011 -0.00290 -0.00044 -0.00334 -1.03565 D44 1.03125 0.00003 -0.00305 0.00007 -0.00299 1.02826 D45 1.01523 -0.00002 -0.00385 0.00176 -0.00209 1.01314 D46 -3.13882 -0.00015 -0.00240 -0.00055 -0.00296 3.14141 D47 -1.07526 -0.00002 -0.00256 -0.00004 -0.00260 -1.07786 D48 -0.00534 -0.00009 -0.00966 -0.00188 -0.01154 -0.01688 D49 -3.12848 -0.00019 -0.01218 -0.00066 -0.01284 -3.14132 D50 2.07539 -0.00018 -0.00950 -0.00144 -0.01095 2.06445 D51 -1.04775 -0.00028 -0.01202 -0.00023 -0.01225 -1.05999 D52 -2.10438 -0.00012 -0.00956 -0.00194 -0.01151 -2.11589 D53 1.05566 -0.00022 -0.01208 -0.00073 -0.01281 1.04285 D54 1.00641 0.00011 0.00176 -0.00346 -0.00170 1.00471 D55 3.10225 0.00011 0.00183 -0.00360 -0.00177 3.10048 D56 -1.09013 0.00015 0.00182 -0.00282 -0.00100 -1.09112 D57 -1.13196 -0.00008 -0.00041 -0.00078 -0.00118 -1.13314 D58 0.96388 -0.00008 -0.00034 -0.00092 -0.00125 0.96262 D59 3.05469 -0.00004 -0.00034 -0.00014 -0.00048 3.05421 D60 3.08641 -0.00007 0.00046 -0.00244 -0.00198 3.08443 D61 -1.10093 -0.00007 0.00052 -0.00258 -0.00205 -1.10299 D62 0.98988 -0.00003 0.00052 -0.00180 -0.00128 0.98860 D63 2.38023 -0.00010 -0.00213 -0.00416 -0.00629 2.37394 D64 -0.79057 -0.00016 -0.00449 -0.00068 -0.00517 -0.79574 D65 -1.75398 -0.00004 -0.00120 -0.00538 -0.00658 -1.76056 D66 1.35841 -0.00010 -0.00355 -0.00190 -0.00546 1.35295 D67 0.31921 -0.00005 -0.00202 -0.00378 -0.00579 0.31342 D68 -2.85159 -0.00011 -0.00437 -0.00030 -0.00467 -2.85626 D69 -0.01534 0.00012 0.00176 0.00040 0.00217 -0.01317 D70 -3.14097 0.00009 0.00168 -0.00007 0.00161 -3.13936 D71 3.10320 0.00002 -0.00009 0.00043 0.00034 3.10354 D72 -0.02243 -0.00001 -0.00018 -0.00004 -0.00022 -0.02265 D73 2.86721 -0.00000 -0.00087 0.00126 0.00039 2.86760 D74 -0.27558 -0.00001 -0.00110 0.00115 0.00005 -0.27553 D75 -0.29117 0.00002 -0.00077 0.00176 0.00099 -0.29018 D76 2.84923 0.00002 -0.00100 0.00165 0.00065 2.84987 D77 3.12987 -0.00001 -0.00039 -0.00021 -0.00060 3.12927 D78 -0.03072 -0.00002 -0.00031 -0.00064 -0.00095 -0.03167 D79 -0.01054 -0.00001 -0.00016 -0.00010 -0.00026 -0.01080 D80 3.11206 -0.00001 -0.00008 -0.00054 -0.00061 3.11145 D81 -3.13296 0.00001 0.00033 0.00026 0.00059 -3.13238 D82 0.00036 0.00002 0.00022 0.00064 0.00086 0.00122 D83 0.00746 0.00001 0.00010 0.00015 0.00026 0.00771 D84 3.14078 0.00001 -0.00000 0.00053 0.00053 3.14131 D85 0.00633 0.00000 0.00010 -0.00009 0.00001 0.00633 D86 3.13829 0.00000 0.00014 -0.00017 -0.00003 3.13826 D87 -3.11651 0.00001 0.00001 0.00034 0.00036 -3.11616 D88 0.01545 0.00001 0.00005 0.00026 0.00032 0.01577 D89 3.13911 0.00001 0.00015 0.00022 0.00036 3.13947 D90 0.00109 0.00000 0.00002 0.00025 0.00026 0.00135 D91 0.00710 0.00001 0.00011 0.00029 0.00039 0.00750 D92 -3.13092 0.00000 -0.00002 0.00032 0.00029 -3.13062 D93 3.14105 -0.00001 -0.00020 -0.00017 -0.00037 3.14068 D94 0.00289 -0.00001 -0.00008 -0.00042 -0.00050 0.00239 D95 -0.00412 -0.00000 -0.00007 -0.00020 -0.00027 -0.00439 D96 3.14090 -0.00001 0.00005 -0.00045 -0.00040 3.14050 D97 -0.00022 0.00000 0.00001 -0.00000 0.00001 -0.00021 D98 -3.13350 -0.00000 0.00012 -0.00038 -0.00026 -3.13376 D99 3.13793 0.00000 -0.00011 0.00025 0.00014 3.13807 D100 0.00465 -0.00000 -0.00000 -0.00013 -0.00013 0.00452 D101 -3.12480 -0.00003 -0.00079 0.00029 -0.00050 -3.12530 D102 0.01632 -0.00008 -0.00141 -0.00052 -0.00194 0.01438 D103 -0.00066 0.00007 0.00159 -0.00086 0.00072 0.00007 D104 3.14046 0.00001 0.00097 -0.00168 -0.00071 3.13975 D105 -0.01192 -0.00015 -0.00087 -0.00132 -0.00219 -0.01410 D106 3.12450 0.00004 0.00074 -0.00002 0.00072 3.12522 D107 -3.13561 -0.00024 -0.00331 -0.00014 -0.00345 -3.13907 D108 0.00080 -0.00005 -0.00170 0.00116 -0.00054 0.00026 D109 3.14152 -0.00003 -0.00055 0.00026 -0.00029 3.14123 D110 -0.00010 -0.00003 -0.00041 0.00014 -0.00028 -0.00038 D111 0.00040 0.00003 0.00008 0.00108 0.00115 0.00156 D112 -3.14121 0.00003 0.00021 0.00096 0.00117 -3.14004 D113 -3.14088 -0.00003 -0.00062 0.00024 -0.00038 -3.14126 D114 -0.00027 0.00002 0.00020 -0.00007 0.00013 -0.00015 D115 0.00074 -0.00003 -0.00075 0.00036 -0.00040 0.00034 D116 3.14134 0.00001 0.00006 0.00005 0.00011 3.14146 D117 -0.00059 0.00004 0.00067 -0.00008 0.00058 -0.00001 D118 3.14121 0.00008 0.00122 -0.00001 0.00121 -3.14077 D119 -3.14119 -0.00000 -0.00015 0.00022 0.00007 -3.14112 D120 0.00062 0.00004 0.00039 0.00030 0.00070 0.00131 D121 3.13632 0.00018 0.00216 0.00058 0.00274 3.13907 D122 -0.00018 -0.00000 0.00058 -0.00070 -0.00012 -0.00030 D123 -0.00547 0.00015 0.00162 0.00051 0.00213 -0.00334 D124 3.14121 -0.00004 0.00004 -0.00077 -0.00073 3.14048 Item Value Threshold Converged? Maximum Force 0.000939 0.000002 NO RMS Force 0.000166 0.000001 NO Maximum Displacement 0.060281 0.000006 NO RMS Displacement 0.013462 0.000004 NO Predicted change in Energy=-2.107697D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969890 7.957286 6.684455 2 9 0 -2.008187 10.809908 2.800236 3 9 0 2.376566 9.379332 -0.043795 4 8 0 1.077614 8.425707 4.467219 5 7 0 1.116871 11.190179 5.099991 6 7 0 2.107701 10.915116 5.972225 7 7 0 2.724439 12.580917 4.572235 8 7 0 -0.488503 7.385339 6.488158 9 7 0 3.770010 4.238676 11.980833 10 6 0 3.045120 11.774312 5.615552 11 6 0 1.502093 12.179595 4.274222 12 6 0 -0.111647 10.431521 5.112862 13 6 0 -0.059263 9.193146 4.178235 14 6 0 -1.356013 8.341294 4.374250 15 6 0 -1.369938 7.119169 3.448985 16 6 0 -1.476343 7.889817 5.802884 17 6 0 -2.187352 7.262374 8.041285 18 6 0 -0.864746 7.030229 7.764743 19 6 0 2.986955 4.713660 11.265266 20 6 0 0.125104 6.443000 8.677461 21 6 0 -0.113036 6.369623 10.057196 22 6 0 0.819355 5.801275 10.908700 23 6 0 2.020596 5.298757 10.389890 24 6 0 2.274038 5.374549 9.014363 25 6 0 1.332107 5.942183 8.171248 26 6 0 0.060703 9.649337 2.729703 27 6 0 1.177864 9.298363 1.971555 28 6 0 1.290012 9.732881 0.660141 29 6 0 0.322649 10.517103 0.052153 30 6 0 -0.796576 10.874506 0.796387 31 6 0 -0.906658 10.439700 2.106693 32 1 0 3.993810 11.823520 6.132973 33 1 0 0.867605 12.573662 3.492495 34 1 0 0.908921 7.993534 5.326647 35 1 0 -2.215610 8.976079 4.141019 36 1 0 -2.737921 7.046644 8.945667 37 1 0 -1.028018 6.776074 10.475688 38 1 0 0.628465 5.751349 11.975224 39 1 0 3.204351 4.986327 8.613865 40 1 0 1.523284 5.995180 7.105303 41 1 0 1.954045 8.687589 2.415448 42 1 0 0.445133 10.838188 -0.976065 43 1 0 -1.586058 11.485830 0.373292 44 1 0 -0.936424 11.088550 4.831469 45 1 0 -0.261081 10.105619 6.143756 46 1 0 -0.486601 6.501619 3.627036 47 1 0 -2.262361 6.514353 3.629399 48 1 0 -1.372547 7.430040 2.401418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914212 0.000000 3 F 8.710692 5.418590 0.000000 4 O 4.638733 4.240922 4.790190 0.000000 5 N 5.446443 3.898650 5.596832 2.836238 0.000000 6 N 5.919287 5.197414 6.214774 3.085981 1.348404 7 N 7.633140 5.354830 5.628401 4.470888 2.190195 8 N 2.554005 5.257173 7.406148 2.760304 4.356723 9 N 9.343765 12.682744 13.151414 9.013025 10.134521 10 C 7.203651 5.864468 6.181513 4.050050 2.079701 11 C 6.605736 4.046078 5.220292 3.782738 1.345078 12 C 4.094056 3.014676 5.821461 2.419605 1.443948 13 C 4.034878 2.882898 4.877854 1.401772 2.494207 14 C 2.844136 2.999484 5.876120 2.436865 3.841615 15 C 3.705476 3.801288 5.598583 2.955394 5.048085 16 C 1.735628 4.222047 7.158715 2.931531 4.255726 17 C 1.713551 6.331326 9.522571 4.978684 5.915805 18 C 2.541277 6.343481 8.774830 4.073547 5.322865 19 C 8.184678 11.566002 12.248915 7.977363 9.135268 20 C 3.980468 7.626440 9.473722 4.750214 6.026408 21 C 4.696560 8.716145 10.829888 6.073958 7.023127 22 C 6.070503 9.941256 11.626888 6.960388 7.929054 23 C 6.760398 10.208169 11.208906 6.763509 7.969228 24 C 6.292678 9.300320 9.904494 5.605132 7.105131 25 C 4.977789 7.981233 8.966148 4.466820 6.084440 26 C 5.261900 2.373227 3.623315 2.355916 3.017938 27 C 6.419796 3.622485 2.346289 2.645737 3.656474 28 C 7.588931 4.076532 1.342058 4.030839 4.676106 29 C 7.834596 3.615313 2.349958 4.943351 5.154075 30 C 6.921186 2.342560 3.606977 4.794186 4.720375 31 C 5.601358 1.353300 4.065531 3.683150 3.690220 32 H 7.984048 6.939634 6.836812 4.777454 3.121690 33 H 6.798963 3.443868 4.998605 4.266114 2.135464 34 H 4.109761 4.777471 5.737252 0.976651 3.211410 35 H 2.841821 2.281151 6.226022 3.354794 4.114279 36 H 2.448706 7.242996 10.602350 6.042898 6.842334 37 H 4.420359 8.726116 11.359034 6.576980 7.278941 38 H 6.768054 10.803765 12.675761 7.982735 8.779990 39 H 7.118320 9.740786 9.743653 5.791978 7.429175 40 H 4.920934 7.361147 7.955512 3.614632 5.583409 41 H 6.557660 4.511273 2.589384 2.246436 3.764384 42 H 8.868232 4.503335 2.593804 5.987440 6.123201 43 H 7.361820 2.554432 4.507070 5.763658 5.452974 44 H 4.168135 2.313487 6.137224 3.358536 2.073272 45 H 3.499334 3.837646 6.765387 2.724883 2.040703 46 H 4.199227 4.643294 5.473021 2.618166 5.169460 47 H 3.451960 4.382226 6.574199 3.938357 5.953588 48 H 4.601511 3.462167 4.882074 3.355917 5.255297 6 7 8 9 10 6 N 0.000000 7 N 2.261688 0.000000 8 N 4.412004 6.402171 0.000000 9 N 9.134631 11.205960 7.629279 0.000000 10 C 1.320677 1.357188 5.701843 9.890808 0.000000 11 C 2.202018 1.320606 5.643481 11.295729 2.084311 12 C 2.428554 3.599385 3.363433 10.029338 3.467127 13 C 3.298380 4.402412 2.964482 10.004531 4.285498 14 C 4.601673 5.887588 2.476899 10.048268 5.718078 15 C 5.733229 6.917825 3.175586 10.368642 6.771787 16 C 4.693238 6.416190 1.303812 8.889438 5.963893 17 C 6.005915 8.027883 2.305084 7.755834 7.322604 18 C 5.209694 7.340606 1.377437 6.859238 6.512480 19 C 8.200453 10.332440 6.483629 1.162248 9.042979 20 C 5.590063 7.828374 2.461212 5.390422 6.806223 21 C 6.502320 8.758780 3.729703 4.829013 7.675468 22 C 7.223572 9.473314 4.874520 3.506786 8.285446 23 C 7.146107 9.347212 5.086543 2.591393 8.110288 24 C 6.322986 8.477447 4.249309 3.511137 7.287211 25 C 5.492478 7.678820 2.868818 4.833037 6.593916 26 C 4.038111 4.368590 4.421911 11.340971 4.663731 27 C 4.414051 4.464369 5.180361 11.511095 4.784943 28 C 5.503138 5.047115 6.529919 12.825551 5.639498 29 C 6.196133 5.518973 7.203337 13.913890 6.320113 30 C 5.935130 5.437501 6.683221 13.783315 6.228373 31 C 4.924908 4.883501 5.357350 12.562745 5.450673 32 H 2.099630 2.149618 6.317811 9.580053 1.081739 33 H 3.230739 2.147959 6.142615 12.245319 3.144504 34 H 3.223272 4.990924 1.916195 8.158614 4.352137 35 H 5.079783 6.130651 3.320002 10.942272 6.138374 36 H 6.876517 8.921461 3.348723 7.710388 8.178268 37 H 6.873542 9.089989 4.069727 5.632488 8.074265 38 H 8.055347 10.287874 5.833133 3.486763 9.086348 39 H 6.582661 8.616431 4.889893 3.495058 7.422396 40 H 5.082438 7.157594 2.522042 5.648352 6.159035 41 H 4.199541 4.516995 4.924313 10.704538 4.578097 42 H 7.144843 6.246277 8.276984 14.916084 7.147424 43 H 6.731837 6.116431 7.443805 14.695024 7.000881 44 H 3.255473 3.961854 4.081546 10.962878 4.115550 45 H 2.509150 4.184508 2.751410 9.205552 3.740923 46 H 5.631099 6.939889 2.994492 9.644977 6.650455 47 H 6.629705 7.909509 3.475298 10.550577 7.731839 48 H 6.083464 6.930316 4.181504 11.331191 6.979910 11 12 13 14 15 11 C 0.000000 12 C 2.522546 0.000000 13 C 3.371339 1.552367 0.000000 14 C 4.786578 2.542251 1.563852 0.000000 15 C 5.876860 3.914518 2.559503 1.532937 0.000000 16 C 5.441515 2.966275 2.519180 1.503099 2.479125 17 C 7.209843 4.788289 4.814540 3.911820 4.666679 18 C 6.655947 4.378175 4.264980 3.668198 4.346136 19 C 10.335362 8.952505 8.920272 8.916681 9.266242 20 C 7.361598 5.354504 5.276393 4.931009 5.479901 21 C 8.355070 6.398864 6.522067 6.142340 6.768314 22 C 9.228510 7.476475 7.587879 7.340501 7.885251 23 C 9.220422 7.664122 7.620810 7.539658 7.936358 24 C 8.329075 6.818077 6.588938 6.596172 6.877186 25 C 7.356699 5.620704 5.333744 5.234397 5.566517 26 C 3.296263 2.514152 1.523400 2.534284 2.994303 27 C 3.702553 3.579762 2.531994 3.620699 3.663739 28 C 4.369551 4.720113 3.806421 4.767868 4.656659 29 C 4.688372 5.080030 4.350088 5.121774 5.094042 30 C 4.368349 4.392871 3.848051 4.419416 4.633311 31 C 3.677975 3.109527 2.561886 3.122025 3.611412 32 H 3.128961 4.453434 5.212223 6.621149 7.622631 33 H 1.081186 2.858897 3.571724 4.861575 5.895759 34 H 4.356898 2.651612 1.922316 2.481516 3.079501 35 H 4.909335 2.736685 2.167564 1.093735 2.154574 36 H 8.133099 5.748487 5.874614 4.948095 5.664817 37 H 8.605677 6.554535 6.814590 6.307538 7.043378 38 H 10.069309 8.339292 8.550554 8.271684 8.863481 39 H 8.571656 7.273445 6.929885 7.072980 7.221434 40 H 6.801651 5.130687 4.615102 4.610124 4.796118 41 H 3.981634 3.818956 2.723309 3.861775 3.817983 42 H 5.521056 6.127839 5.433911 6.172882 6.058601 43 H 5.023470 5.074345 4.697350 5.093986 5.345495 44 H 2.728969 1.091387 2.188306 2.816473 4.225539 45 H 3.302320 1.091460 2.176376 2.728163 4.172558 46 H 6.050882 4.218104 2.780424 2.167627 1.092407 47 H 6.832414 4.708550 3.511524 2.171171 1.093056 48 H 5.859115 4.236825 2.826718 2.173183 1.092723 16 17 18 19 20 16 C 0.000000 17 C 2.430979 0.000000 18 C 2.227517 1.371005 0.000000 19 C 7.736060 6.607833 5.696995 0.000000 20 C 3.594594 2.534472 1.468909 4.228184 0.000000 21 C 4.718979 3.027159 2.501361 3.716395 1.402057 22 C 5.975081 4.404222 3.772398 2.451231 2.423267 23 C 6.323195 5.203707 4.267856 1.429150 2.799035 24 C 5.541257 4.941130 3.762285 2.451855 2.423429 25 C 4.158103 3.761169 2.485006 3.717625 1.401401 26 C 3.860423 6.242135 5.750462 10.284925 6.757260 27 C 4.869076 7.232673 6.548108 10.519762 7.364141 28 C 6.123513 8.525066 7.900802 11.854994 8.744012 29 C 6.573424 8.984408 8.547060 12.903967 9.541135 30 C 5.868174 8.214031 7.958712 12.722758 9.088403 31 C 4.526397 6.852369 6.606041 11.481603 7.759712 32 H 6.745781 7.915332 7.017399 8.826342 7.098683 33 H 5.724543 7.631123 7.209909 11.255543 8.063510 34 H 2.434552 4.182196 3.165148 7.095280 3.774450 35 H 2.118555 4.260242 4.329266 9.797438 5.698661 36 H 3.489929 1.080543 2.214415 6.602844 2.938237 37 H 4.824574 2.739865 2.727723 4.582248 2.162002 38 H 6.863020 5.068323 4.646866 2.672697 3.406904 39 H 6.183911 5.880366 4.632072 2.674236 3.407007 40 H 3.779379 4.031211 2.684934 4.592376 2.151076 41 H 4.886586 7.129688 6.269559 9.755936 6.898985 42 H 7.638004 10.051319 9.623827 13.921957 10.611816 43 H 6.513357 8.774808 8.660613 13.616528 9.864960 44 H 3.386304 5.148530 5.007914 9.870454 6.123694 45 H 2.550066 3.923669 3.528461 8.114976 4.470300 46 H 2.764235 4.791335 4.188441 8.579333 5.087672 47 H 2.689566 4.475478 4.395513 9.439507 5.584623 48 H 3.433968 5.700887 5.402126 10.244597 6.527321 21 22 23 24 25 21 C 0.000000 22 C 1.384714 0.000000 23 C 2.410358 1.401666 0.000000 24 C 2.788511 2.426254 1.400733 0.000000 25 C 2.414113 2.788622 2.410474 1.385743 0.000000 26 C 8.029873 9.070784 9.024810 7.916414 6.705958 27 C 8.696064 9.603683 9.358174 8.136281 7.051520 28 C 10.078923 10.986901 10.717426 9.473985 8.413554 29 C 10.839386 11.846955 11.703972 10.515464 9.373825 30 C 10.321036 11.428376 11.448176 10.354387 9.124017 31 C 8.966931 10.097991 10.178873 9.137203 7.875186 32 H 7.874688 8.315778 8.036632 7.269749 6.769738 33 H 9.085541 10.043289 10.090971 9.181302 8.129146 34 H 5.104858 5.997777 5.842437 4.724603 3.532546 35 H 6.798204 8.067955 8.397412 7.541713 6.167136 36 H 2.929825 4.249547 5.271088 5.283971 4.287737 37 H 1.085141 2.133195 3.388787 3.873412 3.402354 38 H 2.147305 1.084622 2.157811 3.408311 3.873211 39 H 3.873211 3.408608 2.157117 1.084710 2.148224 40 H 3.395794 3.872846 3.394235 2.143204 1.084249 41 H 8.248763 9.041772 8.664891 7.390826 6.407284 42 H 11.916898 12.913488 12.741755 11.532775 10.413017 43 H 11.050944 12.210446 12.313410 11.265709 10.002791 44 H 7.089038 8.244439 8.553462 7.775183 6.541059 45 H 5.412448 6.511483 6.807469 6.086891 4.897262 46 H 6.442354 7.430924 7.312257 6.157492 4.926513 47 H 6.779168 7.936856 8.094791 7.132735 5.820308 48 H 7.830823 8.934828 8.937084 7.826472 6.543685 26 27 28 29 30 26 C 0.000000 27 C 1.394998 0.000000 28 C 2.408582 1.386069 0.000000 29 C 2.826819 2.429160 1.385801 0.000000 30 C 2.444111 2.786334 2.382377 1.390786 0.000000 31 C 1.395924 2.380367 2.723503 2.395479 1.384947 32 H 5.637255 5.623466 6.452378 7.222224 7.233781 33 H 3.128037 3.624514 4.033695 4.045041 3.595223 34 H 3.194569 3.609925 4.994681 5.876427 5.633114 35 H 2.761646 4.040558 4.997864 5.053348 4.099298 36 H 7.296884 8.309143 9.596357 10.025256 9.210435 37 H 8.333141 9.140467 10.510040 11.156598 10.513780 38 H 10.049692 10.628102 12.013381 12.843891 12.379171 39 H 8.139382 8.174386 9.458128 10.592289 10.573127 40 H 5.885396 6.114386 7.454190 8.463819 8.306142 41 H 2.146732 1.082841 2.148180 3.404958 3.869093 42 H 3.910738 3.405351 2.147718 1.084127 2.164428 43 H 3.411335 3.870235 3.380369 2.164422 1.084439 44 H 2.735510 3.981720 4.918824 4.975306 4.043174 45 H 3.459407 4.486590 5.710942 6.133326 5.428840 46 H 3.318566 3.651417 4.732851 5.436799 5.218314 47 H 4.004274 4.725919 5.638685 5.958269 5.402353 48 H 2.662190 3.190613 3.927384 4.233520 3.843464 31 32 33 34 35 31 C 0.000000 32 H 6.491570 0.000000 33 H 3.101975 4.160289 0.000000 34 H 4.432624 4.983522 4.933902 0.000000 35 H 2.827370 7.115666 4.782195 3.483361 0.000000 36 H 7.850982 8.720436 8.560656 5.224305 5.203862 37 H 9.136572 8.339943 9.272022 5.634409 6.810171 38 H 11.032911 9.073516 10.888426 7.022081 8.936577 39 H 9.433077 7.316097 9.447564 5.011795 8.080869 40 H 7.116494 6.404567 7.533839 2.744901 5.626017 41 H 3.368805 5.273964 4.176355 3.170027 4.521818 42 H 3.389621 8.006398 4.812315 6.930464 6.060656 43 H 2.135568 8.026388 4.115005 6.554142 4.570662 44 H 2.801124 5.151826 2.693126 3.637255 2.564287 45 H 4.101982 4.588616 3.793989 2.549015 3.017780 46 H 4.242213 7.394352 6.222675 2.657437 3.062124 47 H 4.423224 8.578743 6.821338 3.889173 2.514764 48 H 3.059734 7.875593 5.715381 3.752278 2.475319 36 37 38 39 40 36 H 0.000000 37 H 2.310398 0.000000 38 H 4.710473 2.458172 0.000000 39 H 6.298062 4.958077 4.303392 0.000000 40 H 4.759241 4.298654 4.957447 2.473768 0.000000 41 H 8.206766 8.804206 10.088011 7.326866 5.424884 42 H 11.088210 12.239836 13.915654 11.568245 9.482913 43 H 9.722077 11.160270 13.129859 11.536836 9.226875 44 H 6.042269 7.103734 9.053608 8.287922 6.096138 45 H 4.831436 5.517218 7.331915 6.657162 4.583039 46 H 5.801149 6.875499 8.455679 6.386524 4.049007 47 H 5.363973 6.961593 8.865205 7.554119 5.165517 48 H 6.696151 8.108033 9.923699 8.094085 5.707118 41 42 43 44 45 41 H 0.000000 42 H 4.290018 0.000000 43 H 4.953068 2.523082 0.000000 44 H 4.467279 5.974850 4.522743 0.000000 45 H 4.562661 7.192166 6.079376 1.773228 0.000000 46 H 3.493303 6.392378 6.052935 4.763710 4.401541 47 H 4.896398 6.872872 5.981237 4.911859 4.819161 48 H 3.556380 5.130967 4.539638 4.413620 4.732777 46 47 48 46 H 0.000000 47 H 1.775807 0.000000 48 H 1.774543 1.771493 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305737 0.0725866 0.0656229 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.4416919934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000445 0.003533 -0.005284 Rot= 1.000000 -0.000160 0.000074 0.000057 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3522 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2210 1160. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674236 A.U. after 9 cycles NFock= 9 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 0.000078013 -0.000061757 0.000012135 2 9 -0.000032694 0.000080173 0.000050648 3 9 -0.000100884 0.000037623 0.000056167 4 8 -0.000109621 0.000093109 -0.000108701 5 7 -0.000179240 -0.000254733 -0.000039730 6 7 -0.000006796 0.000193378 -0.000128924 7 7 -0.000145757 -0.000082988 0.000154632 8 7 -0.000048391 -0.000159990 0.000054319 9 7 0.000037421 -0.000049337 -0.000126597 10 6 0.000323744 -0.000028368 0.000049602 11 6 -0.000018885 0.000130370 -0.000066348 12 6 0.000047296 0.000166350 0.000031905 13 6 0.000191663 -0.000186749 0.000136442 14 6 0.000036260 -0.000015428 0.000060198 15 6 -0.000033217 0.000007438 -0.000008904 16 6 -0.000093769 0.000066826 -0.000026764 17 6 -0.000002068 0.000007585 0.000117330 18 6 -0.000063721 0.000040956 -0.000014325 19 6 -0.000129767 0.000114689 0.000231419 20 6 -0.000034762 0.000017865 -0.000003178 21 6 0.000029763 -0.000036880 0.000086006 22 6 -0.000113696 0.000050672 0.000001322 23 6 0.000153954 -0.000091489 -0.000130483 24 6 -0.000079982 0.000044414 -0.000056162 25 6 0.000105417 -0.000035119 -0.000026387 26 6 0.000065236 0.000033587 -0.000018113 27 6 -0.000010084 0.000009809 0.000030510 28 6 0.000146212 -0.000053020 -0.000140240 29 6 -0.000035021 0.000030814 0.000035684 30 6 0.000001158 -0.000002156 0.000018510 31 6 0.000064966 -0.000042931 -0.000081439 32 1 0.000017537 0.000003727 0.000018162 33 1 -0.000008888 -0.000042796 -0.000023108 34 1 -0.000023494 0.000072671 -0.000147501 35 1 0.000014502 -0.000054092 -0.000015413 36 1 -0.000009416 -0.000001834 0.000014863 37 1 0.000001012 -0.000004167 0.000014299 38 1 -0.000010132 -0.000002384 0.000018336 39 1 0.000022084 -0.000009249 -0.000018130 40 1 0.000004638 -0.000005695 -0.000000452 41 1 -0.000012792 0.000001125 0.000026706 42 1 0.000014472 -0.000005484 -0.000004935 43 1 -0.000009906 -0.000000572 0.000008841 44 1 -0.000037339 -0.000012318 -0.000028606 45 1 -0.000050631 0.000021320 -0.000000743 46 1 0.000017232 0.000015708 0.000012863 47 1 0.000022423 0.000012708 0.000002803 48 1 0.000005949 -0.000013381 -0.000028519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323744 RMS 0.000079501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284937 RMS 0.000058114 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.93D-05 DEPred=-2.11D-05 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 4.03D-02 DXNew= 3.5676D-01 1.2098D-01 Trust test= 9.15D-01 RLast= 4.03D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00331 0.00611 0.00746 0.00803 Eigenvalues --- 0.01105 0.01175 0.01309 0.01506 0.01661 Eigenvalues --- 0.01710 0.01762 0.01801 0.01929 0.02013 Eigenvalues --- 0.02074 0.02080 0.02134 0.02142 0.02149 Eigenvalues --- 0.02182 0.02183 0.02189 0.02193 0.02213 Eigenvalues --- 0.02218 0.02220 0.02236 0.02244 0.02252 Eigenvalues --- 0.02265 0.02269 0.02288 0.02373 0.02480 Eigenvalues --- 0.02506 0.02546 0.03182 0.04167 0.04508 Eigenvalues --- 0.04992 0.05404 0.05480 0.05583 0.05627 Eigenvalues --- 0.05903 0.06809 0.07324 0.09588 0.12721 Eigenvalues --- 0.15610 0.15849 0.15964 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16028 0.16076 0.16859 Eigenvalues --- 0.18423 0.18775 0.20697 0.21978 0.21997 Eigenvalues --- 0.22367 0.22855 0.23227 0.23526 0.23657 Eigenvalues --- 0.23810 0.24080 0.24560 0.24933 0.24954 Eigenvalues --- 0.24989 0.24999 0.25000 0.25164 0.25300 Eigenvalues --- 0.26198 0.27355 0.28077 0.29180 0.29543 Eigenvalues --- 0.30652 0.31595 0.33453 0.34383 0.34451 Eigenvalues --- 0.34514 0.34575 0.34603 0.34768 0.35328 Eigenvalues --- 0.35419 0.35426 0.35453 0.35481 0.35500 Eigenvalues --- 0.35618 0.35760 0.35835 0.35860 0.35965 Eigenvalues --- 0.37505 0.38750 0.41019 0.41719 0.42448 Eigenvalues --- 0.43014 0.43164 0.44747 0.45504 0.46320 Eigenvalues --- 0.46733 0.46758 0.47003 0.47088 0.47627 Eigenvalues --- 0.47755 0.48116 0.48344 0.49665 0.52118 Eigenvalues --- 0.52444 0.53853 0.54399 0.56778 0.59497 Eigenvalues --- 0.63204 0.64425 1.26483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.03091129D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81404 0.05732 3.00000 -0.93227 -0.62610 RFO-DIIS coefs: -0.44799 -0.86500 Iteration 1 RMS(Cart)= 0.00485370 RMS(Int)= 0.00001006 Iteration 2 RMS(Cart)= 0.00001121 RMS(Int)= 0.00000607 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27986 0.00002 0.00020 -0.00046 -0.00026 3.27960 R2 3.23814 0.00000 -0.00008 0.00027 0.00019 3.23833 R3 2.55737 0.00007 -0.00007 0.00026 0.00019 2.55756 R4 2.53612 -0.00012 0.00006 -0.00044 -0.00038 2.53575 R5 2.64897 -0.00025 0.00003 -0.00087 -0.00084 2.64812 R6 1.84560 -0.00016 -0.00008 0.00011 0.00003 1.84563 R7 2.54811 0.00007 0.00012 -0.00019 -0.00007 2.54805 R8 2.54183 0.00004 -0.00008 0.00016 0.00008 2.54190 R9 2.72867 -0.00006 0.00018 -0.00079 -0.00061 2.72805 R10 2.49572 0.00003 -0.00002 0.00006 0.00004 2.49576 R11 2.56471 -0.00002 0.00006 -0.00013 -0.00007 2.56465 R12 2.49558 0.00005 0.00016 -0.00038 -0.00021 2.49537 R13 2.46385 0.00006 0.00000 0.00009 0.00009 2.46394 R14 2.60298 0.00006 0.00010 -0.00010 -0.00000 2.60298 R15 2.19633 -0.00003 0.00005 -0.00014 -0.00009 2.19624 R16 2.04419 0.00002 0.00003 -0.00001 0.00002 2.04421 R17 2.04314 0.00001 -0.00003 0.00010 0.00007 2.04322 R18 2.93355 0.00005 0.00016 -0.00043 -0.00028 2.93327 R19 2.06242 0.00003 -0.00009 0.00016 0.00007 2.06249 R20 2.06256 -0.00000 -0.00009 0.00023 0.00014 2.06270 R21 2.95525 0.00018 0.00020 -0.00101 -0.00082 2.95443 R22 2.87881 0.00005 0.00005 -0.00027 -0.00022 2.87859 R23 2.89683 -0.00001 -0.00003 -0.00008 -0.00011 2.89672 R24 2.84044 0.00019 0.00018 -0.00014 0.00004 2.84048 R25 2.06686 -0.00004 -0.00008 0.00020 0.00012 2.06699 R26 2.06435 0.00001 0.00001 0.00001 0.00001 2.06436 R27 2.06558 -0.00002 -0.00006 0.00006 0.00000 2.06558 R28 2.06495 0.00002 0.00003 0.00003 0.00007 2.06501 R29 2.59082 -0.00004 -0.00002 -0.00003 -0.00006 2.59077 R30 2.04193 0.00002 0.00003 -0.00003 0.00000 2.04193 R31 2.77584 -0.00001 0.00001 -0.00008 -0.00007 2.77577 R32 2.70070 -0.00002 -0.00014 0.00022 0.00008 2.70079 R33 2.64950 0.00006 0.00013 -0.00021 -0.00007 2.64943 R34 2.64826 0.00007 0.00020 -0.00027 -0.00008 2.64819 R35 2.61673 -0.00009 -0.00005 -0.00007 -0.00012 2.61661 R36 2.05062 0.00000 -0.00003 0.00007 0.00005 2.05066 R37 2.64876 0.00008 0.00016 -0.00018 -0.00002 2.64874 R38 2.04964 0.00002 0.00001 0.00003 0.00004 2.04968 R39 2.64700 0.00004 0.00011 -0.00016 -0.00005 2.64695 R40 2.61868 -0.00007 -0.00007 0.00001 -0.00006 2.61862 R41 2.04981 0.00003 0.00003 0.00002 0.00004 2.04985 R42 2.04893 0.00000 -0.00001 0.00004 0.00003 2.04897 R43 2.63616 -0.00000 0.00007 -0.00017 -0.00010 2.63606 R44 2.63791 -0.00000 -0.00004 -0.00001 -0.00004 2.63787 R45 2.61929 0.00006 0.00002 0.00007 0.00009 2.61938 R46 2.04627 0.00000 0.00001 0.00000 0.00001 2.04628 R47 2.61878 0.00002 0.00006 -0.00004 0.00002 2.61880 R48 2.62820 -0.00000 -0.00005 0.00011 0.00006 2.62826 R49 2.04870 0.00000 0.00003 -0.00004 -0.00001 2.04869 R50 2.61717 -0.00003 0.00003 -0.00012 -0.00009 2.61708 R51 2.04929 0.00000 -0.00001 0.00003 0.00002 2.04931 A1 1.56424 0.00013 0.00011 0.00009 0.00021 1.56445 A2 1.85833 -0.00009 -0.00045 -0.00147 -0.00192 1.85641 A3 1.91424 -0.00011 -0.00013 0.00002 -0.00012 1.91412 A4 2.10859 0.00014 -0.00012 0.00060 0.00048 2.10907 A5 2.25960 -0.00002 0.00024 -0.00056 -0.00032 2.25928 A6 1.78663 0.00019 0.00031 -0.00001 0.00029 1.78693 A7 1.78398 0.00017 0.00022 0.00017 0.00039 1.78436 A8 1.96050 0.00005 -0.00004 0.00023 0.00019 1.96069 A9 2.01147 -0.00021 -0.00034 -0.00009 -0.00043 2.01103 A10 2.12106 0.00010 0.00017 0.00003 0.00020 2.12126 A11 2.15064 0.00011 0.00017 0.00005 0.00022 2.15086 A12 1.92846 -0.00004 -0.00004 -0.00008 -0.00013 1.92832 A13 2.14589 -0.00001 -0.00011 0.00004 -0.00008 2.14581 A14 2.20878 0.00005 0.00018 0.00005 0.00022 2.20900 A15 1.96607 -0.00004 -0.00019 -0.00015 -0.00034 1.96573 A16 1.90114 0.00002 0.00022 -0.00024 -0.00002 1.90112 A17 1.85645 0.00004 0.00004 0.00040 0.00044 1.85689 A18 1.92892 -0.00002 0.00010 -0.00050 -0.00040 1.92851 A19 1.91249 0.00002 0.00003 0.00021 0.00024 1.91272 A20 1.89633 -0.00002 -0.00021 0.00033 0.00012 1.89645 A21 1.91770 0.00010 0.00015 0.00042 0.00057 1.91827 A22 1.92671 0.00001 -0.00011 -0.00080 -0.00092 1.92579 A23 1.87141 -0.00009 -0.00009 0.00012 0.00003 1.87144 A24 1.90826 -0.00002 0.00004 -0.00015 -0.00012 1.90814 A25 1.91373 -0.00008 -0.00008 0.00020 0.00012 1.91385 A26 1.92580 0.00008 0.00010 0.00023 0.00033 1.92613 A27 1.94566 -0.00010 -0.00015 -0.00046 -0.00062 1.94504 A28 1.92743 0.00024 0.00011 -0.00140 -0.00129 1.92614 A29 1.88475 -0.00005 0.00014 0.00026 0.00040 1.88516 A30 1.91081 -0.00007 0.00035 -0.00017 0.00016 1.91096 A31 1.90377 0.00005 -0.00016 0.00070 0.00054 1.90431 A32 1.89029 -0.00007 -0.00027 0.00115 0.00089 1.89118 A33 1.92300 -0.00004 0.00006 -0.00065 -0.00059 1.92241 A34 1.92722 -0.00000 -0.00012 0.00045 0.00032 1.92755 A35 1.93035 0.00004 0.00001 0.00008 0.00009 1.93044 A36 1.89704 0.00002 0.00003 0.00008 0.00012 1.89716 A37 1.89548 -0.00000 0.00010 -0.00021 -0.00012 1.89536 A38 1.88988 -0.00001 -0.00006 0.00026 0.00020 1.89008 A39 1.98238 -0.00014 -0.00008 -0.00011 -0.00022 1.98216 A40 2.14120 -0.00003 -0.00027 0.00120 0.00089 2.14210 A41 2.15930 0.00017 0.00045 -0.00107 -0.00065 2.15865 A42 1.92784 -0.00010 -0.00011 -0.00005 -0.00017 1.92768 A43 2.10715 0.00005 0.00009 0.00002 0.00011 2.10726 A44 2.24793 0.00005 0.00002 0.00002 0.00004 2.24797 A45 1.98973 0.00006 0.00015 -0.00016 -0.00001 1.98972 A46 2.08847 -0.00003 -0.00004 0.00003 -0.00001 2.08846 A47 2.20488 -0.00003 -0.00011 0.00014 0.00003 2.20491 A48 2.11523 0.00000 -0.00005 0.00001 -0.00004 2.11518 A49 2.09302 -0.00002 -0.00006 0.00011 0.00006 2.09308 A50 2.07494 0.00002 0.00011 -0.00012 -0.00001 2.07492 A51 2.10860 -0.00001 -0.00007 0.00011 0.00004 2.10864 A52 2.09801 0.00002 0.00011 -0.00019 -0.00008 2.09793 A53 2.07641 -0.00001 -0.00004 0.00007 0.00003 2.07644 A54 2.09048 -0.00001 -0.00010 0.00018 0.00008 2.09056 A55 2.10024 0.00000 -0.00010 0.00022 0.00013 2.10037 A56 2.09242 0.00001 0.00020 -0.00041 -0.00020 2.09222 A57 2.09388 -0.00007 -0.00011 0.00002 -0.00009 2.09379 A58 2.09590 0.00005 -0.00012 0.00042 0.00029 2.09619 A59 2.09340 0.00002 0.00023 -0.00043 -0.00020 2.09320 A60 2.09053 0.00000 -0.00017 0.00036 0.00020 2.09073 A61 2.09254 0.00001 0.00020 -0.00041 -0.00021 2.09233 A62 2.10011 -0.00001 -0.00003 0.00005 0.00002 2.10013 A63 2.10837 -0.00002 -0.00000 -0.00010 -0.00010 2.10827 A64 2.08233 0.00002 0.00009 -0.00008 0.00001 2.08234 A65 2.09246 0.00000 -0.00009 0.00017 0.00009 2.09255 A66 2.09959 -0.00001 0.00015 -0.00011 0.00002 2.09961 A67 2.14046 0.00002 -0.00004 -0.00015 -0.00021 2.14025 A68 2.04302 -0.00000 -0.00006 0.00025 0.00018 2.04320 A69 2.09454 0.00001 0.00003 -0.00009 -0.00006 2.09448 A70 2.08651 -0.00003 0.00004 -0.00029 -0.00025 2.08626 A71 2.10213 0.00003 -0.00005 0.00038 0.00032 2.10244 A72 2.07053 0.00003 -0.00001 0.00016 0.00015 2.07068 A73 2.07615 0.00001 0.00004 -0.00007 -0.00003 2.07612 A74 2.13651 -0.00004 -0.00003 -0.00009 -0.00012 2.13639 A75 2.06282 0.00002 0.00002 0.00010 0.00012 2.06294 A76 2.09999 -0.00002 0.00001 -0.00020 -0.00019 2.09980 A77 2.12038 0.00001 -0.00003 0.00010 0.00007 2.12045 A78 2.08239 0.00000 -0.00003 -0.00001 -0.00004 2.08235 A79 2.11993 0.00001 -0.00002 0.00015 0.00013 2.12006 A80 2.08087 -0.00001 0.00005 -0.00014 -0.00009 2.08078 A81 2.08315 0.00001 -0.00007 -0.00003 -0.00010 2.08305 A82 2.05294 -0.00002 -0.00000 0.00019 0.00018 2.05312 A83 2.14710 0.00001 0.00007 -0.00016 -0.00008 2.14702 A84 3.13754 0.00028 0.00046 0.00999 0.01045 3.14799 A85 3.14161 0.00008 0.00040 0.00409 0.00450 3.14611 D1 -0.00009 0.00004 0.00035 0.00144 0.00178 0.00170 D2 3.11601 0.00002 0.00028 0.00248 0.00274 3.11876 D3 0.00741 -0.00003 -0.00023 -0.00129 -0.00152 0.00589 D4 -3.11162 -0.00001 -0.00013 -0.00052 -0.00065 -3.11226 D5 1.25621 0.00006 -0.00046 0.00159 0.00112 1.25733 D6 -0.84978 0.00002 -0.00053 0.00202 0.00149 -0.84829 D7 -2.94821 -0.00004 -0.00052 0.00213 0.00160 -2.94661 D8 0.00370 -0.00002 -0.00004 -0.00062 -0.00067 0.00303 D9 3.10728 -0.00000 -0.00057 0.00095 0.00041 3.10769 D10 -0.00459 -0.00001 -0.00007 -0.00011 -0.00018 -0.00477 D11 -3.13573 -0.00001 0.00035 -0.00108 -0.00074 -3.13647 D12 -3.10389 -0.00003 0.00047 -0.00189 -0.00140 -3.10529 D13 0.04816 -0.00003 0.00089 -0.00287 -0.00196 0.04619 D14 -1.57671 -0.00002 -0.00055 0.00078 0.00023 -1.57648 D15 2.55979 0.00002 -0.00071 0.00170 0.00099 2.56078 D16 0.51878 0.00001 -0.00061 0.00122 0.00061 0.51939 D17 1.51851 -0.00000 -0.00117 0.00272 0.00155 1.52007 D18 -0.62817 0.00004 -0.00133 0.00364 0.00231 -0.62586 D19 -2.66919 0.00003 -0.00123 0.00316 0.00194 -2.66725 D20 -0.00177 0.00004 0.00015 0.00118 0.00134 -0.00043 D21 3.13309 -0.00001 -0.00007 -0.00010 -0.00018 3.13291 D22 -0.00085 -0.00005 -0.00019 -0.00125 -0.00145 -0.00230 D23 -3.13558 0.00000 0.00004 0.00006 0.00010 -3.13549 D24 0.00321 0.00003 0.00015 0.00076 0.00092 0.00413 D25 3.13389 0.00003 -0.00028 0.00178 0.00150 3.13539 D26 -0.00732 -0.00004 -0.00037 -0.00116 -0.00152 -0.00885 D27 -3.12312 -0.00001 -0.00025 -0.00225 -0.00252 -3.12564 D28 0.01337 0.00001 0.00019 0.00013 0.00032 0.01368 D29 3.14068 0.00001 0.00016 0.00065 0.00081 3.14149 D30 0.91178 -0.00002 0.00098 0.00124 0.00223 0.91401 D31 3.02887 0.00004 0.00095 0.00042 0.00137 3.03024 D32 -1.14085 0.00007 0.00104 0.00073 0.00177 -1.13907 D33 3.04286 -0.00004 0.00122 0.00046 0.00167 3.04454 D34 -1.12324 0.00002 0.00118 -0.00036 0.00082 -1.12241 D35 0.99024 0.00005 0.00128 -0.00005 0.00122 0.99146 D36 -1.15108 -0.00006 0.00104 0.00069 0.00173 -1.14935 D37 0.96601 -0.00000 0.00100 -0.00013 0.00087 0.96688 D38 3.07948 0.00003 0.00110 0.00018 0.00128 3.08075 D39 -1.05230 0.00007 0.00152 0.00115 0.00267 -1.04964 D40 1.07597 0.00007 0.00190 -0.00036 0.00154 1.07751 D41 3.13988 0.00009 0.00173 0.00039 0.00212 -3.14118 D42 3.11926 -0.00005 0.00140 0.00123 0.00262 3.12188 D43 -1.03565 -0.00004 0.00177 -0.00028 0.00150 -1.03416 D44 1.02826 -0.00002 0.00161 0.00047 0.00207 1.03034 D45 1.01314 0.00002 0.00141 0.00094 0.00234 1.01548 D46 3.14141 0.00002 0.00178 -0.00057 0.00122 -3.14056 D47 -1.07786 0.00004 0.00162 0.00018 0.00180 -1.07607 D48 -0.01688 0.00003 -0.00048 -0.00051 -0.00099 -0.01787 D49 -3.14132 0.00004 -0.00096 0.00016 -0.00081 3.14105 D50 2.06445 0.00005 -0.00040 0.00018 -0.00022 2.06423 D51 -1.05999 0.00006 -0.00088 0.00084 -0.00004 -1.06003 D52 -2.11589 0.00002 -0.00034 0.00026 -0.00008 -2.11597 D53 1.04285 0.00003 -0.00082 0.00092 0.00009 1.04295 D54 1.00471 0.00009 0.00054 -0.00225 -0.00170 1.00301 D55 3.10048 0.00008 0.00055 -0.00228 -0.00173 3.09875 D56 -1.09112 0.00009 0.00039 -0.00161 -0.00122 -1.09234 D57 -1.13314 -0.00009 0.00028 -0.00005 0.00024 -1.13290 D58 0.96262 -0.00010 0.00030 -0.00008 0.00022 0.96284 D59 3.05421 -0.00009 0.00014 0.00059 0.00072 3.05493 D60 3.08443 0.00000 0.00052 -0.00176 -0.00124 3.08319 D61 -1.10299 -0.00001 0.00053 -0.00179 -0.00127 -1.10425 D62 0.98860 0.00001 0.00037 -0.00112 -0.00076 0.98784 D63 2.37394 -0.00000 0.00109 -0.00081 0.00028 2.37422 D64 -0.79574 -0.00003 0.00099 0.00036 0.00135 -0.79439 D65 -1.76056 -0.00002 0.00118 -0.00243 -0.00125 -1.76181 D66 1.35295 -0.00005 0.00108 -0.00127 -0.00019 1.35276 D67 0.31342 -0.00004 0.00101 -0.00101 0.00000 0.31342 D68 -2.85626 -0.00007 0.00091 0.00015 0.00107 -2.85519 D69 -0.01317 0.00002 0.00008 0.00095 0.00103 -0.01214 D70 -3.13936 0.00002 0.00011 0.00039 0.00050 -3.13886 D71 3.10354 -0.00001 -0.00003 0.00009 0.00006 3.10360 D72 -0.02265 0.00000 -0.00000 -0.00047 -0.00047 -0.02312 D73 2.86760 0.00002 -0.00034 0.00071 0.00036 2.86797 D74 -0.27553 0.00001 -0.00033 0.00075 0.00042 -0.27511 D75 -0.29018 0.00001 -0.00038 0.00130 0.00092 -0.28926 D76 2.84987 0.00001 -0.00036 0.00134 0.00098 2.85086 D77 3.12927 -0.00000 -0.00000 0.00001 0.00001 3.12927 D78 -0.03167 -0.00000 0.00012 -0.00030 -0.00018 -0.03185 D79 -0.01080 -0.00000 -0.00002 -0.00004 -0.00005 -0.01086 D80 3.11145 0.00000 0.00010 -0.00034 -0.00024 3.11121 D81 -3.13238 0.00000 -0.00002 0.00001 -0.00001 -3.13239 D82 0.00122 0.00000 -0.00010 0.00009 -0.00001 0.00120 D83 0.00771 -0.00000 -0.00001 0.00005 0.00005 0.00776 D84 3.14131 -0.00000 -0.00009 0.00013 0.00005 3.14135 D85 0.00633 0.00000 0.00004 -0.00001 0.00004 0.00637 D86 3.13826 0.00000 0.00008 -0.00012 -0.00005 3.13821 D87 -3.11616 -0.00000 -0.00008 0.00030 0.00022 -3.11593 D88 0.01577 -0.00000 -0.00005 0.00019 0.00014 0.01591 D89 3.13947 0.00000 -0.00001 -0.00003 -0.00005 3.13942 D90 0.00135 -0.00000 -0.00004 0.00003 -0.00001 0.00134 D91 0.00750 -0.00000 -0.00004 0.00008 0.00004 0.00753 D92 -3.13062 -0.00000 -0.00007 0.00014 0.00007 -3.13055 D93 3.14068 -0.00000 -0.00001 0.00005 0.00004 3.14072 D94 0.00239 -0.00000 0.00007 -0.00011 -0.00004 0.00234 D95 -0.00439 0.00000 0.00002 -0.00001 0.00000 -0.00438 D96 3.14050 0.00000 0.00010 -0.00018 -0.00008 3.14043 D97 -0.00021 0.00000 0.00000 -0.00003 -0.00002 -0.00024 D98 -3.13376 0.00000 0.00009 -0.00011 -0.00002 -3.13378 D99 3.13807 -0.00000 -0.00008 0.00014 0.00006 3.13813 D100 0.00452 0.00000 0.00001 0.00006 0.00006 0.00458 D101 -3.12530 -0.00000 -0.00015 0.00022 0.00006 -3.12525 D102 0.01438 0.00001 -0.00002 -0.00026 -0.00027 0.01411 D103 0.00007 -0.00001 0.00031 -0.00042 -0.00011 -0.00004 D104 3.13975 -0.00001 0.00044 -0.00089 -0.00044 3.13931 D105 -0.01410 0.00003 0.00015 -0.00069 -0.00054 -0.01465 D106 3.12522 -0.00001 0.00010 -0.00015 -0.00006 3.12517 D107 -3.13907 0.00005 -0.00034 -0.00004 -0.00037 -3.13944 D108 0.00026 0.00001 -0.00039 0.00050 0.00011 0.00037 D109 3.14123 0.00001 -0.00010 0.00011 0.00001 3.14123 D110 -0.00038 0.00001 -0.00004 0.00019 0.00015 -0.00023 D111 0.00156 -0.00000 -0.00026 0.00059 0.00034 0.00190 D112 -3.14004 0.00000 -0.00019 0.00067 0.00049 -3.13956 D113 -3.14126 0.00000 -0.00010 0.00006 -0.00003 -3.14129 D114 -0.00015 -0.00000 0.00005 0.00006 0.00011 -0.00003 D115 0.00034 -0.00000 -0.00016 -0.00001 -0.00017 0.00017 D116 3.14146 -0.00001 -0.00002 -0.00002 -0.00003 3.14143 D117 -0.00001 -0.00000 0.00008 0.00008 0.00017 0.00016 D118 -3.14077 -0.00001 0.00014 0.00013 0.00026 -3.14050 D119 -3.14112 -0.00000 -0.00008 0.00009 0.00002 -3.14110 D120 0.00131 -0.00001 -0.00002 0.00013 0.00012 0.00143 D121 3.13907 -0.00004 0.00014 0.00019 0.00033 3.13940 D122 -0.00030 0.00000 0.00020 -0.00034 -0.00014 -0.00044 D123 -0.00334 -0.00003 0.00009 0.00015 0.00024 -0.00310 D124 3.14048 0.00001 0.00015 -0.00038 -0.00024 3.14024 Item Value Threshold Converged? Maximum Force 0.000285 0.000002 NO RMS Force 0.000058 0.000001 NO Maximum Displacement 0.019086 0.000006 NO RMS Displacement 0.004858 0.000004 NO Predicted change in Energy=-1.413705D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972312 7.955495 6.682750 2 9 0 -2.006947 10.811053 2.802063 3 9 0 2.378217 9.381185 -0.041717 4 8 0 1.073684 8.419443 4.465988 5 7 0 1.116379 11.183863 5.102493 6 7 0 2.108190 10.906877 5.972947 7 7 0 2.722839 12.576550 4.577177 8 7 0 -0.491175 7.383948 6.485511 9 7 0 3.778426 4.243143 11.970733 10 6 0 3.045478 11.766678 5.617309 11 6 0 1.500514 12.175653 4.279004 12 6 0 -0.112322 10.426112 5.114965 13 6 0 -0.060987 9.189682 4.177949 14 6 0 -1.358541 8.339337 4.371723 15 6 0 -1.371094 7.117341 3.446368 16 6 0 -1.479432 7.887859 5.800330 17 6 0 -2.188281 7.264315 8.040749 18 6 0 -0.866081 7.031279 7.763164 19 6 0 2.989304 4.722423 11.264835 20 6 0 0.124767 6.446020 8.676008 21 6 0 -0.112198 6.374939 10.056026 22 6 0 0.821045 5.808473 10.907749 23 6 0 2.022114 5.305535 10.388980 24 6 0 2.274294 5.379124 9.013127 25 6 0 1.331550 5.944877 8.169706 26 6 0 0.060754 9.648435 2.730499 27 6 0 1.178063 9.297548 1.972630 28 6 0 1.291785 9.734540 0.662123 29 6 0 0.325861 10.521315 0.055123 30 6 0 -0.793545 10.878613 0.799191 31 6 0 -0.905148 10.441332 2.108495 32 1 0 3.994695 11.814762 6.133894 33 1 0 0.865318 12.571131 3.498512 34 1 0 0.901255 7.985612 5.323854 35 1 0 -2.217460 8.974756 4.137413 36 1 0 -2.737926 7.050467 8.946140 37 1 0 -1.026964 6.781939 10.474522 38 1 0 0.631151 5.760316 11.974554 39 1 0 3.204534 4.990631 8.612665 40 1 0 1.521869 5.996134 7.103505 41 1 0 1.953112 8.685175 2.416314 42 1 0 0.449629 10.844265 -0.972350 43 1 0 -1.582064 11.491662 0.376770 44 1 0 -0.936834 11.084020 4.834710 45 1 0 -0.261735 10.098482 6.145393 46 1 0 -0.487377 6.500641 3.625524 47 1 0 -2.263232 6.511803 3.625780 48 1 0 -1.372533 7.428226 2.398766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.913845 0.000000 3 F 8.710867 5.418605 0.000000 4 O 4.636740 4.240134 4.790215 0.000000 5 N 5.443984 3.896938 5.595067 2.837072 0.000000 6 N 5.918274 5.195964 6.211025 3.086820 1.348370 7 N 7.630356 5.351531 5.627016 4.473658 2.190034 8 N 2.553744 5.254560 7.404531 2.756720 4.351588 9 N 9.344345 12.675665 13.139978 9.004350 10.120910 10 C 7.202366 5.862238 6.177410 4.051851 2.079937 11 C 6.602568 4.042990 5.219966 3.785005 1.345118 12 C 4.091630 3.014515 5.821171 2.419608 1.443623 13 C 4.033987 2.882476 4.877702 1.401326 2.493537 14 C 2.844721 2.998941 5.875991 2.435369 3.840648 15 C 3.706827 3.803019 5.599024 2.951615 5.046471 16 C 1.735492 4.220538 7.158281 2.929411 4.253099 17 C 1.713650 6.328986 9.521570 4.975304 5.909059 18 C 2.541197 6.340410 8.772896 4.069528 5.315381 19 C 8.184689 11.560815 12.244003 7.972570 9.123186 20 C 3.980389 7.622398 9.470584 4.745430 6.016681 21 C 4.696531 8.711439 10.826085 6.069171 7.012321 22 C 6.070410 9.936070 11.622387 6.955377 7.917262 23 C 6.760379 10.203204 11.204337 6.758534 7.957515 24 C 6.292473 9.295816 9.900379 5.600132 7.094281 25 C 4.977635 7.977269 8.962767 4.461782 6.074625 26 C 5.261732 2.373224 3.623153 2.355498 3.016328 27 C 6.419653 3.622561 2.346265 2.645525 3.654864 28 C 7.589168 4.076746 1.341859 4.030687 4.674204 29 C 7.834974 3.615470 2.349774 4.942958 5.151682 30 C 6.921554 2.342735 3.606867 4.793690 4.717986 31 C 5.601460 1.353401 4.065441 3.682605 3.688081 32 H 7.983381 6.937451 6.831798 4.779373 3.121943 33 H 6.794915 3.439887 4.999784 4.268014 2.135486 34 H 4.105122 4.774955 5.737456 0.976666 3.213112 35 H 2.843841 2.280233 6.224995 3.353799 4.114124 36 H 2.448867 7.240582 10.601356 6.039390 6.834782 37 H 4.420311 8.721282 11.355291 6.572414 7.268394 38 H 6.768083 10.798337 12.670979 7.977804 8.767869 39 H 7.118175 9.736527 9.739512 5.787245 7.418748 40 H 4.920751 7.357879 7.952742 3.609680 5.575034 41 H 6.557035 4.511123 2.589800 2.246146 3.762861 42 H 8.868778 4.503562 2.593479 5.987047 6.120752 43 H 7.362245 2.554565 4.507003 5.763093 5.450577 44 H 4.164864 2.313289 6.137487 3.358290 2.073007 45 H 3.496909 3.838147 6.764923 2.724502 2.040806 46 H 4.199777 4.644010 5.473374 2.612487 5.165852 47 H 3.454288 4.384945 6.574720 3.934469 5.952360 48 H 4.603240 3.465350 4.882432 3.352595 5.254486 6 7 8 9 10 6 N 0.000000 7 N 2.261366 0.000000 8 N 4.407998 6.398026 0.000000 9 N 9.119675 11.190380 7.627700 0.000000 10 C 1.320699 1.357153 5.698246 9.874553 0.000000 11 C 2.201933 1.320494 5.638788 11.281680 2.084523 12 C 2.428568 3.598853 3.358077 10.018412 3.467156 13 C 3.297894 4.402266 2.961516 9.996841 4.285183 14 C 4.601565 5.886752 2.476528 10.045506 5.717826 15 C 5.731457 6.916790 3.175173 10.365489 6.770187 16 C 4.692046 6.413970 1.303860 8.888357 5.962680 17 C 6.000310 8.020926 2.305048 7.757180 7.316868 18 C 5.203021 7.333546 1.377436 6.859211 6.506074 19 C 8.187058 10.319064 6.483779 1.162202 9.028800 20 C 5.580300 7.818810 2.461173 5.390464 6.796734 21 C 6.491542 8.747297 3.729652 4.831937 7.664462 22 C 7.211292 9.460435 4.874447 3.510882 8.272670 23 C 7.133288 9.334652 5.086599 2.591380 8.097067 24 C 6.310812 8.466510 4.249233 3.507178 7.275106 25 C 5.481821 7.669487 2.868757 4.830208 6.583741 26 C 4.035981 4.367010 4.419575 11.332264 4.661460 27 C 4.411079 4.463391 5.178254 11.500912 4.782001 28 C 5.499613 5.045055 6.528099 12.814971 5.635503 29 C 6.192414 5.515294 7.201424 13.903863 6.315470 30 C 5.931999 5.433335 6.681193 13.774459 6.224228 31 C 4.922492 4.880147 5.355113 12.554567 5.447547 32 H 2.099776 2.149722 6.314964 9.562682 1.081750 33 H 3.230681 2.148006 6.137516 12.231930 3.144764 34 H 3.226732 4.995238 1.910578 8.152618 4.356635 35 H 5.080701 6.129671 3.320285 10.940737 6.138684 36 H 6.869979 8.913214 3.348701 7.713110 8.171385 37 H 6.863562 9.078393 4.069606 5.637011 8.063803 38 H 8.042886 10.274112 5.833129 3.493875 9.073033 39 H 6.570544 8.606008 4.889890 3.487795 7.410282 40 H 5.073197 7.150282 2.521962 5.644018 6.150557 41 H 4.196385 4.517146 4.922001 10.693472 4.575511 42 H 7.140861 6.242239 8.275180 14.905674 7.142331 43 H 6.728830 6.111677 7.441779 14.686588 6.996645 44 H 3.255631 3.960704 4.076063 10.952356 4.115494 45 H 2.509937 4.184233 2.745362 9.194699 3.741579 46 H 5.626924 6.937420 2.993287 9.640326 6.646760 47 H 6.628363 7.908680 3.475469 10.549251 7.730608 48 H 6.082040 6.929848 4.180937 11.326945 6.978539 11 12 13 14 15 11 C 0.000000 12 C 2.522096 0.000000 13 C 3.371130 1.552222 0.000000 14 C 4.785406 2.541672 1.563420 0.000000 15 C 5.875878 3.913654 2.558552 1.532878 0.000000 16 C 5.438721 2.963350 2.517707 1.503118 2.479227 17 C 7.202720 4.781921 4.811823 3.912274 4.668804 18 C 6.648664 4.371041 4.261531 3.668161 4.347088 19 C 10.323225 8.942765 8.915415 8.916323 9.266991 20 C 7.352212 5.345874 5.272070 4.930692 5.480639 21 C 8.344047 6.389529 6.517453 6.141949 6.769310 22 C 9.216449 7.466600 7.582926 7.339993 7.886115 23 C 9.208822 7.654499 7.615958 7.539241 7.937024 24 C 8.318863 6.809089 6.584287 6.595679 6.877431 25 C 7.347699 5.612279 5.329357 5.233995 5.566765 26 C 3.295089 2.514044 1.523282 2.534118 2.994845 27 C 3.702273 3.579528 2.531860 3.620522 3.663797 28 C 4.368573 4.719914 3.806297 4.767804 4.657540 29 C 4.685917 5.079673 4.349781 5.121648 5.095807 30 C 4.365102 4.392576 3.847744 4.419290 4.635545 31 C 3.675076 3.109287 2.561616 3.121882 3.613299 32 H 3.129185 4.453555 5.212036 6.621251 7.621040 33 H 1.081223 2.858288 3.571256 4.859643 5.894751 34 H 4.359733 2.650852 1.920624 2.477570 3.072852 35 H 4.908067 2.737453 2.167536 1.093801 2.154964 36 H 8.124904 5.741661 5.871787 4.948654 5.667468 37 H 8.594460 6.545335 6.810078 6.307106 7.044563 38 H 10.056532 8.329247 8.545563 8.271231 8.864561 39 H 8.562059 7.264977 6.925487 7.072558 7.221488 40 H 6.794463 5.123434 4.611189 4.609771 4.795934 41 H 3.982198 3.818324 2.722955 3.861382 3.816996 42 H 5.518485 6.127483 5.433595 6.172784 6.060534 43 H 5.019717 5.074055 4.696994 5.093797 5.348050 44 H 2.727844 1.091424 2.187912 2.815223 4.225000 45 H 3.302055 1.091534 2.176476 2.728273 4.171644 46 H 6.048513 4.215260 2.778115 2.167150 1.092415 47 H 6.831668 4.708067 3.510813 2.171354 1.093058 48 H 5.858990 4.237120 2.826371 2.173218 1.092759 16 17 18 19 20 16 C 0.000000 17 C 2.431204 0.000000 18 C 2.227700 1.370975 0.000000 19 C 7.736304 6.607824 5.697061 0.000000 20 C 3.594702 2.534433 1.468874 4.228284 0.000000 21 C 4.719026 3.026954 2.501267 3.716362 1.402018 22 C 5.975096 4.403999 3.772275 2.451196 2.423208 23 C 6.323363 5.203694 4.267876 1.429195 2.799089 24 C 5.541324 4.941056 3.762177 2.452077 2.423299 25 C 4.158213 3.761217 2.484980 3.717845 1.401360 26 C 3.859490 6.240268 5.747717 10.279927 6.753417 27 C 4.868346 7.231070 6.545593 10.514630 7.360430 28 C 6.122993 8.523907 7.898658 11.849911 8.740632 29 C 6.572791 8.983272 8.544880 12.898788 9.537721 30 C 5.867405 8.212709 7.956391 12.717638 9.084901 31 C 4.525447 6.850657 6.603429 11.476552 7.755996 32 H 6.745213 7.910237 7.011660 8.811279 7.089575 33 H 5.720949 7.623560 7.202428 11.244079 8.054307 34 H 2.429867 4.176963 3.159820 7.092503 3.769643 35 H 2.119275 4.261748 4.330058 9.797596 5.699069 36 H 3.490151 1.080543 2.214408 6.602825 2.938255 37 H 4.824506 2.739452 2.727547 4.582206 2.161938 38 H 6.863092 5.068138 4.646811 2.672417 3.406907 39 H 6.184068 5.880406 4.632040 2.674372 3.406924 40 H 3.779510 4.031367 2.684954 4.592644 2.151060 41 H 4.885656 7.127710 6.266740 9.750560 6.894957 42 H 7.637461 10.050401 9.621807 13.916738 10.608530 43 H 6.512522 8.773514 8.658319 13.611392 9.861498 44 H 3.382645 5.141493 5.000557 9.860578 6.115032 45 H 2.547294 3.916178 3.519965 8.104317 4.460255 46 H 2.763752 4.792753 4.188682 8.579536 5.087739 47 H 2.690081 4.479268 4.397708 9.441725 5.586741 48 H 3.434141 5.703006 5.402854 10.244714 6.527664 21 22 23 24 25 21 C 0.000000 22 C 1.384651 0.000000 23 C 2.410347 1.401654 0.000000 24 C 2.788302 2.426080 1.400707 0.000000 25 C 2.414035 2.788566 2.410563 1.385714 0.000000 26 C 8.025524 9.065913 9.019980 7.911902 6.701958 27 C 8.691819 9.598826 9.353264 8.131690 7.047533 28 C 10.074895 10.982188 10.712666 9.469649 8.409930 29 C 10.835239 11.842111 11.699155 10.511154 9.370254 30 C 10.316797 11.423492 11.443390 10.350109 9.120431 31 C 8.962565 10.093067 10.174070 9.132839 7.871417 32 H 7.863928 8.302846 8.022897 7.257218 6.759617 33 H 9.074653 10.031565 10.079961 9.171759 8.120632 34 H 5.100471 5.993851 5.839061 4.721202 3.528261 35 H 6.798615 8.068167 8.397575 7.541685 6.167254 36 H 2.929613 4.249322 5.271105 5.283959 4.287868 37 H 1.085165 2.133180 3.388799 3.873224 3.402269 38 H 2.147342 1.084643 2.157695 3.408118 3.873175 39 H 3.873024 3.408415 2.156983 1.084732 2.148225 40 H 3.395741 3.872809 3.394336 2.143246 1.084267 41 H 8.244265 9.036673 8.659684 7.385870 6.402897 42 H 11.912834 12.908676 12.736957 11.528527 10.409562 43 H 11.046691 12.205536 12.308640 11.261496 9.999291 44 H 7.079379 8.234279 8.543780 7.766361 6.532883 45 H 5.401869 6.500510 6.796789 6.076815 4.887620 46 H 6.442664 7.431141 7.312329 6.157182 4.926150 47 H 6.781869 7.939427 8.096922 7.134116 5.821608 48 H 7.831442 8.935221 8.937167 7.826106 6.543403 26 27 28 29 30 26 C 0.000000 27 C 1.394943 0.000000 28 C 2.408532 1.386118 0.000000 29 C 2.826630 2.429133 1.385811 0.000000 30 C 2.443995 2.786389 2.382497 1.390816 0.000000 31 C 1.395901 2.380434 2.723611 2.395437 1.384899 32 H 5.634888 5.620134 6.447738 7.216980 7.229292 33 H 3.127191 3.625255 4.034009 4.043475 3.592044 34 H 3.193261 3.609502 4.994297 5.875406 5.631552 35 H 2.761071 4.039809 4.996971 5.052269 4.098284 36 H 7.294947 8.307478 9.595195 10.024159 9.209131 37 H 8.328855 9.136334 10.506075 11.152441 10.509484 38 H 10.044669 10.623070 12.008413 12.838736 12.373983 39 H 8.135009 8.169834 9.453804 10.588048 10.568980 40 H 5.881950 6.110926 7.451175 8.460933 8.303259 41 H 2.146532 1.082847 2.148419 3.405081 3.869158 42 H 3.910540 3.405269 2.147608 1.084120 2.164491 43 H 3.411214 3.870298 3.380520 2.164535 1.084450 44 H 2.735652 3.981931 4.919179 4.975489 4.043283 45 H 3.459486 4.486253 5.710702 6.133143 5.428931 46 H 3.318150 3.650813 4.733420 5.438284 5.220013 47 H 4.005109 4.726076 5.639809 5.960636 5.405425 48 H 2.663398 3.190846 3.928563 4.236084 3.846952 31 32 33 34 35 31 C 0.000000 32 H 6.488344 0.000000 33 H 3.098829 4.160568 0.000000 34 H 4.430823 4.988780 4.935600 0.000000 35 H 2.826573 7.116350 4.779710 3.480293 0.000000 36 H 7.849231 8.714093 8.552061 5.219108 5.205538 37 H 9.132163 8.329911 9.260680 5.629941 6.810630 38 H 11.027749 9.059970 10.875905 7.018312 8.936889 39 H 9.428884 7.303248 9.438775 5.009120 8.080790 40 H 7.113390 6.396206 7.527126 2.740500 5.626053 41 H 3.368752 5.270937 4.177931 3.170108 4.521030 42 H 3.389599 8.000504 4.810767 6.929506 6.059547 43 H 2.135482 8.021790 4.110987 6.552321 4.569572 44 H 2.801125 5.151877 2.691593 3.635652 2.564220 45 H 4.102203 4.589438 3.793444 2.547879 3.019868 46 H 4.243224 7.390586 6.220672 2.649106 3.062101 47 H 4.425804 8.577509 6.820519 3.881952 2.515949 48 H 3.062926 7.874009 5.715496 3.746589 2.475591 36 37 38 39 40 36 H 0.000000 37 H 2.309859 0.000000 38 H 4.710250 2.458282 0.000000 39 H 6.298171 4.957910 4.303140 0.000000 40 H 4.759493 4.298581 4.957430 2.473856 0.000000 41 H 8.204678 8.799879 10.082774 7.321918 5.420947 42 H 11.087374 12.235755 13.910493 11.564041 9.480164 43 H 9.720820 11.155906 13.124605 11.532775 9.224110 44 H 6.034678 7.093906 9.043106 8.279690 6.089272 45 H 4.823495 5.506940 7.320932 6.647751 4.574765 46 H 5.803123 6.875976 8.456091 6.386072 4.048202 47 H 5.368587 6.964668 8.868157 7.555094 5.165992 48 H 6.698888 8.108942 9.924332 8.093451 5.706401 41 42 43 44 45 41 H 0.000000 42 H 4.290125 0.000000 43 H 4.953139 2.523297 0.000000 44 H 4.467089 5.975091 4.522801 0.000000 45 H 4.561689 7.191974 6.079575 1.773396 0.000000 46 H 3.491470 6.394177 6.055001 4.761460 4.398307 47 H 4.895295 6.875511 5.984902 4.911824 4.818579 48 H 3.555298 5.133617 4.543555 4.414577 4.733006 46 47 48 46 H 0.000000 47 H 1.775890 0.000000 48 H 1.774499 1.771649 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305638 0.0726898 0.0656853 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.2034534918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.003208 -0.000006 -0.000560 Rot= 1.000000 -0.000012 0.000018 -0.000088 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2637 485. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2209 1158. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74673742 A.U. after 8 cycles NFock= 8 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 0.000060997 0.000078687 0.000072609 2 9 0.000027032 0.000095900 -0.000004850 3 9 0.000025468 -0.000008226 -0.000013440 4 8 0.000107312 0.000101805 -0.000057837 5 7 0.000018266 -0.000025234 0.000001340 6 7 0.000041843 0.000011950 -0.000102630 7 7 0.000087390 -0.000063198 -0.000046548 8 7 -0.000079657 -0.000128981 0.000132887 9 7 -0.000068909 0.000131458 0.000287826 10 6 0.000053157 0.000094263 0.000128459 11 6 -0.000070716 0.000107888 -0.000007576 12 6 -0.000044635 0.000130736 0.000028791 13 6 0.000104502 -0.000077734 -0.000067721 14 6 -0.000140188 -0.000110679 0.000050306 15 6 -0.000050498 -0.000026734 -0.000033020 16 6 -0.000212030 -0.000072241 0.000000115 17 6 -0.000039702 -0.000070010 -0.000004651 18 6 -0.000037806 0.000055653 -0.000014062 19 6 0.000176151 -0.000274284 -0.000607130 20 6 -0.000046820 0.000024234 0.000000091 21 6 -0.000056073 0.000002505 0.000105477 22 6 -0.000085903 0.000057447 0.000007770 23 6 -0.000121463 0.000136378 0.000287730 24 6 0.000107250 -0.000026466 -0.000063732 25 6 0.000089228 -0.000049730 -0.000017199 26 6 -0.000028931 0.000100914 -0.000026940 27 6 0.000009923 0.000029332 0.000015690 28 6 0.000020122 -0.000004191 -0.000030908 29 6 -0.000048227 0.000024749 0.000038228 30 6 -0.000015358 0.000021718 -0.000005238 31 6 0.000019900 -0.000090156 -0.000073711 32 1 0.000005318 -0.000005178 0.000004260 33 1 0.000006355 -0.000007838 0.000023330 34 1 0.000215105 -0.000035270 0.000035275 35 1 0.000029519 -0.000125337 0.000056683 36 1 -0.000018975 -0.000010958 -0.000001192 37 1 0.000008958 -0.000021770 0.000010777 38 1 -0.000030270 0.000012541 0.000002571 39 1 0.000010609 0.000000164 -0.000024626 40 1 0.000020116 -0.000021381 0.000020361 41 1 -0.000009696 -0.000012306 -0.000004003 42 1 0.000003083 0.000002983 -0.000010837 43 1 0.000005485 0.000000632 -0.000004296 44 1 -0.000020299 -0.000010664 0.000003496 45 1 -0.000023878 0.000052885 -0.000067772 46 1 -0.000014568 -0.000012809 -0.000014182 47 1 0.000018546 0.000026837 -0.000004134 48 1 -0.000007032 -0.000010283 -0.000005836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607130 RMS 0.000090294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000666705 RMS 0.000103564 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= 4.94D-06 DEPred=-1.41D-07 R=-3.49D+01 Trust test=-3.49D+01 RLast= 1.68D-02 DXMaxT set to 1.06D-01 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00239 0.00326 0.00526 0.00750 0.00860 Eigenvalues --- 0.01084 0.01175 0.01284 0.01493 0.01609 Eigenvalues --- 0.01714 0.01776 0.01801 0.01971 0.02068 Eigenvalues --- 0.02080 0.02141 0.02148 0.02160 0.02179 Eigenvalues --- 0.02182 0.02187 0.02189 0.02204 0.02214 Eigenvalues --- 0.02219 0.02236 0.02242 0.02251 0.02264 Eigenvalues --- 0.02267 0.02274 0.02322 0.02448 0.02464 Eigenvalues --- 0.02523 0.02930 0.04161 0.04337 0.04828 Eigenvalues --- 0.05035 0.05417 0.05551 0.05625 0.05864 Eigenvalues --- 0.06104 0.06874 0.07842 0.09563 0.12715 Eigenvalues --- 0.15400 0.15815 0.15954 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16012 0.16051 0.16218 0.17059 Eigenvalues --- 0.18557 0.18728 0.20707 0.21501 0.22031 Eigenvalues --- 0.22196 0.22445 0.22982 0.23452 0.23530 Eigenvalues --- 0.23822 0.24137 0.24523 0.24858 0.24984 Eigenvalues --- 0.24998 0.24999 0.25124 0.25196 0.25473 Eigenvalues --- 0.26532 0.27379 0.28801 0.29202 0.29317 Eigenvalues --- 0.30440 0.31232 0.33500 0.34398 0.34469 Eigenvalues --- 0.34533 0.34580 0.34609 0.34769 0.35302 Eigenvalues --- 0.35352 0.35419 0.35453 0.35482 0.35497 Eigenvalues --- 0.35619 0.35788 0.35852 0.35874 0.35990 Eigenvalues --- 0.36061 0.38576 0.41071 0.41710 0.42451 Eigenvalues --- 0.42982 0.43201 0.44875 0.45553 0.46703 Eigenvalues --- 0.46730 0.46814 0.47013 0.47093 0.47627 Eigenvalues --- 0.47749 0.48117 0.48505 0.49994 0.52234 Eigenvalues --- 0.52514 0.53821 0.54448 0.56613 0.59487 Eigenvalues --- 0.63290 0.64466 1.26420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.87331063D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.39718 0.67377 -0.08440 3.00000 -1.00798 RFO-DIIS coefs: -0.67467 -0.39097 -0.91291 Iteration 1 RMS(Cart)= 0.00281153 RMS(Int)= 0.00000872 Iteration 2 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27960 0.00004 0.00037 -0.00053 -0.00015 3.27945 R2 3.23833 -0.00005 -0.00011 0.00013 0.00001 3.23834 R3 2.55756 0.00000 -0.00004 0.00006 0.00002 2.55758 R4 2.53575 0.00003 0.00004 -0.00009 -0.00005 2.53570 R5 2.64812 0.00022 0.00035 -0.00046 -0.00011 2.64801 R6 1.84563 0.00001 -0.00029 0.00043 0.00014 1.84577 R7 2.54805 0.00004 0.00019 -0.00020 -0.00001 2.54804 R8 2.54190 0.00007 -0.00003 0.00001 -0.00001 2.54189 R9 2.72805 0.00018 0.00020 -0.00026 -0.00006 2.72799 R10 2.49576 0.00003 -0.00002 0.00005 0.00003 2.49579 R11 2.56465 0.00001 0.00002 -0.00002 -0.00001 2.56464 R12 2.49537 0.00010 0.00017 -0.00015 0.00002 2.49540 R13 2.46394 0.00007 -0.00018 0.00027 0.00009 2.46403 R14 2.60298 0.00004 -0.00004 0.00005 0.00002 2.60299 R15 2.19624 0.00007 0.00003 -0.00004 -0.00000 2.19624 R16 2.04421 0.00001 0.00003 -0.00001 0.00002 2.04423 R17 2.04322 -0.00002 -0.00002 0.00002 0.00001 2.04322 R18 2.93327 0.00020 0.00015 -0.00014 0.00001 2.93329 R19 2.06249 0.00001 -0.00004 0.00005 0.00001 2.06250 R20 2.06270 -0.00008 -0.00002 0.00001 -0.00001 2.06269 R21 2.95443 0.00067 0.00022 -0.00007 0.00015 2.95458 R22 2.87859 0.00016 0.00037 -0.00033 0.00004 2.87862 R23 2.89672 0.00005 0.00005 -0.00005 0.00000 2.89672 R24 2.84048 0.00027 -0.00023 0.00037 0.00015 2.84063 R25 2.06699 -0.00011 -0.00005 -0.00000 -0.00005 2.06694 R26 2.06436 -0.00001 -0.00000 0.00001 0.00001 2.06437 R27 2.06558 -0.00003 -0.00002 -0.00001 -0.00003 2.06555 R28 2.06501 0.00000 -0.00003 0.00006 0.00002 2.06504 R29 2.59077 -0.00002 0.00008 -0.00010 -0.00002 2.59074 R30 2.04193 0.00001 0.00001 -0.00000 0.00001 2.04194 R31 2.77577 0.00002 -0.00000 -0.00001 -0.00002 2.77575 R32 2.70079 -0.00006 -0.00005 0.00002 -0.00003 2.70076 R33 2.64943 0.00009 0.00004 -0.00000 0.00003 2.64947 R34 2.64819 0.00013 0.00005 0.00001 0.00006 2.64825 R35 2.61661 -0.00004 0.00003 -0.00008 -0.00005 2.61656 R36 2.05066 -0.00001 -0.00001 0.00001 -0.00000 2.05066 R37 2.64874 0.00013 0.00005 0.00003 0.00008 2.64882 R38 2.04968 0.00001 -0.00000 0.00002 0.00001 2.04969 R39 2.64695 0.00004 0.00004 -0.00003 0.00001 2.64696 R40 2.61862 -0.00005 -0.00001 -0.00003 -0.00004 2.61858 R41 2.04985 0.00002 -0.00000 0.00002 0.00002 2.04987 R42 2.04897 -0.00002 -0.00001 0.00001 0.00000 2.04897 R43 2.63606 0.00003 0.00010 -0.00012 -0.00002 2.63604 R44 2.63787 0.00004 0.00002 -0.00001 0.00001 2.63788 R45 2.61938 0.00004 -0.00000 0.00004 0.00004 2.61942 R46 2.04628 -0.00000 -0.00003 0.00004 0.00000 2.04629 R47 2.61880 0.00002 0.00001 -0.00000 0.00001 2.61881 R48 2.62826 -0.00003 -0.00006 0.00007 0.00001 2.62827 R49 2.04869 0.00001 0.00002 -0.00001 0.00000 2.04869 R50 2.61708 -0.00000 0.00003 -0.00006 -0.00003 2.61706 R51 2.04931 -0.00000 -0.00001 0.00001 0.00000 2.04932 A1 1.56445 0.00010 -0.00022 0.00035 0.00014 1.56458 A2 1.85641 0.00038 0.00149 -0.00181 -0.00033 1.85608 A3 1.91412 -0.00008 -0.00026 0.00018 -0.00008 1.91404 A4 2.10907 0.00004 -0.00022 0.00053 0.00031 2.10937 A5 2.25928 0.00003 0.00045 -0.00065 -0.00021 2.25908 A6 1.78693 0.00010 0.00040 -0.00021 0.00019 1.78712 A7 1.78436 0.00003 0.00024 -0.00009 0.00016 1.78452 A8 1.96069 0.00004 -0.00030 0.00037 0.00007 1.96076 A9 2.01103 -0.00006 -0.00038 0.00015 -0.00023 2.01080 A10 2.12126 0.00002 0.00024 -0.00014 0.00010 2.12136 A11 2.15086 0.00003 0.00016 -0.00002 0.00013 2.15099 A12 1.92832 0.00001 0.00000 -0.00004 -0.00004 1.92828 A13 2.14581 -0.00001 -0.00003 -0.00002 -0.00006 2.14575 A14 2.20900 0.00000 0.00007 0.00006 0.00011 2.20912 A15 1.96573 0.00008 -0.00009 0.00005 -0.00004 1.96569 A16 1.90112 -0.00002 0.00021 -0.00031 -0.00009 1.90103 A17 1.85689 -0.00001 -0.00010 0.00037 0.00028 1.85717 A18 1.92851 -0.00003 0.00003 -0.00019 -0.00016 1.92835 A19 1.91272 -0.00001 0.00006 0.00003 0.00009 1.91281 A20 1.89645 -0.00001 -0.00013 0.00007 -0.00006 1.89640 A21 1.91827 -0.00004 -0.00022 0.00042 0.00020 1.91847 A22 1.92579 0.00021 -0.00013 0.00027 0.00012 1.92592 A23 1.87144 -0.00008 0.00037 -0.00045 -0.00007 1.87137 A24 1.90814 0.00006 -0.00012 0.00015 0.00003 1.90816 A25 1.91385 -0.00007 -0.00012 -0.00020 -0.00032 1.91353 A26 1.92613 -0.00008 0.00023 -0.00020 0.00004 1.92617 A27 1.94504 -0.00013 0.00030 -0.00042 -0.00013 1.94491 A28 1.92614 0.00056 -0.00009 0.00029 0.00020 1.92634 A29 1.88516 -0.00014 0.00010 -0.00014 -0.00003 1.88513 A30 1.91096 -0.00022 -0.00003 0.00014 0.00009 1.91105 A31 1.90431 0.00009 0.00001 -0.00007 -0.00006 1.90425 A32 1.89118 -0.00016 -0.00028 0.00020 -0.00008 1.89110 A33 1.92241 0.00004 0.00024 -0.00035 -0.00011 1.92229 A34 1.92755 -0.00003 -0.00017 0.00021 0.00004 1.92759 A35 1.93044 0.00001 0.00002 0.00004 0.00004 1.93048 A36 1.89716 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0.00000 2.09056 A55 2.10037 -0.00003 -0.00004 0.00001 -0.00003 2.10034 A56 2.09222 0.00004 0.00006 -0.00003 0.00003 2.09225 A57 2.09379 0.00011 0.00006 0.00004 0.00010 2.09389 A58 2.09619 -0.00017 -0.00014 -0.00000 -0.00014 2.09605 A59 2.09320 0.00006 0.00008 -0.00004 0.00004 2.09324 A60 2.09073 -0.00005 -0.00008 0.00004 -0.00004 2.09069 A61 2.09233 0.00005 0.00007 -0.00003 0.00004 2.09237 A62 2.10013 0.00001 0.00001 -0.00001 -0.00000 2.10012 A63 2.10827 0.00002 0.00003 -0.00003 -0.00000 2.10827 A64 2.08234 0.00002 -0.00008 0.00017 0.00008 2.08242 A65 2.09255 -0.00004 0.00006 -0.00014 -0.00008 2.09246 A66 2.09961 -0.00004 0.00013 -0.00011 -0.00000 2.09961 A67 2.14025 0.00010 0.00007 -0.00006 -0.00001 2.14024 A68 2.04320 -0.00006 -0.00016 0.00017 0.00000 2.04320 A69 2.09448 0.00003 0.00009 -0.00009 -0.00000 2.09448 A70 2.08626 -0.00002 0.00009 -0.00016 -0.00008 2.08618 A71 2.10244 -0.00001 -0.00016 0.00025 0.00008 2.10252 A72 2.07068 0.00001 -0.00000 0.00003 0.00002 2.07070 A73 2.07612 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3.13539 -0.00002 -0.00064 0.00079 0.00015 3.13554 D26 -0.00885 0.00003 0.00150 -0.00141 0.00009 -0.00875 D27 -3.12564 0.00008 0.00058 -0.00067 -0.00012 -3.12576 D28 0.01368 0.00000 -0.00064 0.00088 0.00023 0.01391 D29 3.14149 -0.00002 -0.00086 0.00094 0.00007 3.14157 D30 0.91401 -0.00013 0.00084 0.00065 0.00149 0.91550 D31 3.03024 0.00014 0.00044 0.00134 0.00179 3.03203 D32 -1.13907 0.00003 0.00059 0.00107 0.00165 -1.13742 D33 3.04454 -0.00012 0.00109 0.00014 0.00122 3.04576 D34 -1.12241 0.00014 0.00068 0.00084 0.00152 -1.12089 D35 0.99146 0.00004 0.00083 0.00056 0.00139 0.99285 D36 -1.14935 -0.00016 0.00098 0.00013 0.00111 -1.14824 D37 0.96688 0.00011 0.00058 0.00082 0.00140 0.96828 D38 3.08075 0.00000 0.00072 0.00055 0.00127 3.08202 D39 -1.04964 0.00002 0.00012 0.00062 0.00073 -1.04890 D40 1.07751 0.00004 0.00018 0.00071 0.00090 1.07841 D41 -3.14118 0.00008 -0.00014 0.00104 0.00090 -3.14029 D42 3.12188 -0.00009 0.00057 -0.00017 0.00039 3.12227 D43 -1.03416 -0.00008 0.00062 -0.00008 0.00055 -1.03360 D44 1.03034 -0.00004 0.00031 0.00025 0.00055 1.03089 D45 1.01548 0.00001 0.00064 0.00011 0.00074 1.01622 D46 -3.14056 0.00002 0.00070 0.00020 0.00091 -3.13965 D47 -1.07607 0.00006 0.00038 0.00053 0.00091 -1.07516 D48 -0.01787 0.00013 0.00063 0.00180 0.00243 -0.01544 D49 3.14105 0.00014 0.00067 0.00209 0.00275 -3.13938 D50 2.06423 -0.00000 0.00052 0.00193 0.00245 2.06668 D51 -1.06003 0.00001 0.00056 0.00222 0.00277 -1.05726 D52 -2.11597 -0.00003 0.00044 0.00186 0.00230 -2.11367 D53 1.04295 -0.00002 0.00048 0.00215 0.00262 1.04557 D54 1.00301 0.00022 0.00020 -0.00028 -0.00008 1.00293 D55 3.09875 0.00022 0.00020 -0.00029 -0.00009 3.09866 D56 -1.09234 0.00021 -0.00001 0.00000 -0.00001 -1.09235 D57 -1.13290 -0.00024 0.00016 -0.00047 -0.00030 -1.13320 D58 0.96284 -0.00024 0.00015 -0.00047 -0.00032 0.96252 D59 3.05493 -0.00025 -0.00005 -0.00018 -0.00023 3.05470 D60 3.08319 0.00003 0.00052 -0.00075 -0.00023 3.08297 D61 -1.10425 0.00003 0.00052 -0.00075 -0.00024 -1.10449 D62 0.98784 0.00002 0.00032 -0.00047 -0.00016 0.98769 D63 2.37422 -0.00004 -0.00006 -0.00097 -0.00103 2.37319 D64 -0.79439 -0.00009 0.00099 -0.00179 -0.00080 -0.79519 D65 -1.76181 0.00002 0.00020 -0.00120 -0.00100 -1.76281 D66 1.35276 -0.00004 0.00125 -0.00203 -0.00077 1.35199 D67 0.31342 -0.00009 0.00003 -0.00109 -0.00106 0.31236 D68 -2.85519 -0.00015 0.00108 -0.00191 -0.00083 -2.85603 D69 -0.01214 -0.00003 -0.00050 0.00006 -0.00044 -0.01258 D70 -3.13886 -0.00001 -0.00027 -0.00000 -0.00027 -3.13914 D71 3.10360 -0.00001 0.00003 -0.00021 -0.00017 3.10343 D72 -0.02312 0.00001 0.00027 -0.00027 -0.00000 -0.02313 D73 2.86797 0.00002 -0.00028 0.00079 0.00052 2.86848 D74 -0.27511 0.00001 -0.00034 0.00087 0.00052 -0.27458 D75 -0.28926 -0.00000 -0.00052 0.00086 0.00034 -0.28892 D76 2.85086 -0.00001 -0.00058 0.00093 0.00035 2.85120 D77 3.12927 -0.00000 -0.00013 0.00017 0.00004 3.12932 D78 -0.03185 0.00000 -0.00004 0.00010 0.00006 -0.03178 D79 -0.01086 0.00000 -0.00006 0.00010 0.00004 -0.01082 D80 3.11121 0.00001 0.00003 0.00003 0.00006 3.11127 D81 -3.13239 0.00000 0.00012 -0.00017 -0.00005 -3.13243 D82 0.00120 -0.00000 0.00017 -0.00025 -0.00008 0.00112 D83 0.00776 -0.00000 0.00005 -0.00010 -0.00004 0.00772 D84 3.14135 -0.00001 0.00011 -0.00018 -0.00008 3.14127 D85 0.00637 -0.00000 0.00001 -0.00005 -0.00005 0.00632 D86 3.13821 0.00000 0.00007 -0.00003 0.00004 3.13825 D87 -3.11593 -0.00001 -0.00009 0.00002 -0.00007 -3.11600 D88 0.01591 -0.00000 -0.00003 0.00004 0.00002 0.01593 D89 3.13942 0.00001 0.00013 0.00004 0.00017 3.13959 D90 0.00134 0.00001 0.00007 -0.00001 0.00006 0.00140 D91 0.00753 0.00001 0.00007 0.00001 0.00008 0.00761 D92 -3.13055 -0.00000 0.00001 -0.00003 -0.00002 -3.13058 D93 3.14072 -0.00001 -0.00014 -0.00003 -0.00017 3.14055 D94 0.00234 -0.00001 -0.00008 -0.00002 -0.00010 0.00225 D95 -0.00438 -0.00001 -0.00008 0.00001 -0.00007 -0.00445 D96 3.14043 0.00000 -0.00002 0.00002 0.00001 3.14043 D97 -0.00024 0.00000 0.00002 0.00004 0.00006 -0.00018 D98 -3.13378 0.00001 -0.00003 0.00013 0.00009 -3.13369 D99 3.13813 -0.00000 -0.00005 0.00003 -0.00002 3.13811 D100 0.00458 0.00000 -0.00009 0.00011 0.00002 0.00460 D101 -3.12525 -0.00000 -0.00002 0.00008 0.00006 -3.12519 D102 0.01411 0.00001 0.00010 0.00010 0.00021 0.01432 D103 -0.00004 -0.00001 -0.00005 -0.00019 -0.00025 -0.00029 D104 3.13931 0.00000 0.00007 -0.00017 -0.00009 3.13922 D105 -0.01465 0.00005 0.00019 0.00014 0.00032 -0.01433 D106 3.12517 -0.00001 -0.00002 -0.00011 -0.00014 3.12503 D107 -3.13944 0.00006 0.00020 0.00042 0.00063 -3.13881 D108 0.00037 0.00000 -0.00000 0.00017 0.00017 0.00055 D109 3.14123 0.00001 0.00004 0.00006 0.00010 3.14133 D110 -0.00023 0.00001 0.00002 0.00016 0.00018 -0.00005 D111 0.00190 -0.00001 -0.00010 0.00004 -0.00005 0.00185 D112 -3.13956 -0.00001 -0.00012 0.00014 0.00002 -3.13953 D113 -3.14129 0.00000 0.00004 0.00002 0.00006 -3.14123 D114 -0.00003 -0.00000 -0.00006 0.00007 0.00001 -0.00002 D115 0.00017 0.00000 0.00006 -0.00008 -0.00001 0.00015 D116 3.14143 -0.00001 -0.00004 -0.00003 -0.00006 3.14136 D117 0.00016 -0.00001 -0.00012 0.00005 -0.00007 0.00009 D118 -3.14050 -0.00002 -0.00013 -0.00001 -0.00014 -3.14065 D119 -3.14110 -0.00000 -0.00002 -0.00000 -0.00002 -3.14111 D120 0.00143 -0.00001 -0.00004 -0.00006 -0.00009 0.00134 D121 3.13940 -0.00005 -0.00012 -0.00035 -0.00047 3.13894 D122 -0.00044 0.00001 0.00009 -0.00010 -0.00002 -0.00045 D123 -0.00310 -0.00004 -0.00010 -0.00029 -0.00039 -0.00349 D124 3.14024 0.00002 0.00010 -0.00004 0.00006 3.14030 Item Value Threshold Converged? Maximum Force 0.000667 0.000002 NO RMS Force 0.000104 0.000001 NO Maximum Displacement 0.016419 0.000006 NO RMS Displacement 0.002811 0.000004 NO Predicted change in Energy=-4.649566D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971585 7.955940 6.683176 2 9 0 -2.003400 10.816234 2.805344 3 9 0 2.375533 9.378073 -0.043842 4 8 0 1.074748 8.418920 4.465390 5 7 0 1.116219 11.184483 5.100887 6 7 0 2.110120 10.908566 5.969284 7 7 0 2.719449 12.580147 4.573712 8 7 0 -0.490970 7.382805 6.485748 9 7 0 3.772527 4.245028 11.979422 10 6 0 3.045380 11.770245 5.612789 11 6 0 1.497161 12.177612 4.277538 12 6 0 -0.111542 10.425306 5.115190 13 6 0 -0.060129 9.188996 4.178010 14 6 0 -1.357612 8.338394 4.371763 15 6 0 -1.369622 7.116275 3.446561 16 6 0 -1.479002 7.887188 5.800496 17 6 0 -2.188003 7.264163 8.041139 18 6 0 -0.865919 7.030585 7.763521 19 6 0 2.988697 4.720428 11.265059 20 6 0 0.124734 6.445016 8.676363 21 6 0 -0.112436 6.373803 10.056358 22 6 0 0.820624 5.807101 10.908078 23 6 0 2.021684 5.303999 10.389338 24 6 0 2.274072 5.377735 9.013525 25 6 0 1.331507 5.943721 8.170097 26 6 0 0.061246 9.648420 2.730721 27 6 0 1.177114 9.295677 1.971607 28 6 0 1.290580 9.733330 0.661275 29 6 0 0.325857 10.522744 0.055782 30 6 0 -0.792022 10.882077 0.801170 31 6 0 -0.903389 10.444050 2.110231 32 1 0 3.995463 11.819494 6.127689 33 1 0 0.859916 12.572440 3.498385 34 1 0 0.901996 7.984099 5.322773 35 1 0 -2.216573 8.973564 4.137045 36 1 0 -2.737784 7.050640 8.946532 37 1 0 -1.027196 6.780855 10.474814 38 1 0 0.630566 5.758807 11.974855 39 1 0 3.204288 4.989117 8.613093 40 1 0 1.521991 5.994991 7.103924 41 1 0 1.951150 8.681231 2.414200 42 1 0 0.449404 10.846178 -0.971568 43 1 0 -1.579480 11.497337 0.379980 44 1 0 -0.937149 11.082267 4.835916 45 1 0 -0.259399 10.097544 6.145797 46 1 0 -0.485689 6.499965 3.626019 47 1 0 -2.261555 6.510436 3.625887 48 1 0 -1.370931 7.426984 2.398893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914900 0.000000 3 F 8.710161 5.418600 0.000000 4 O 4.637428 4.240031 4.790114 0.000000 5 N 5.444013 3.890649 5.596179 2.837942 0.000000 6 N 5.920420 5.190385 6.210518 3.087399 1.348363 7 N 7.630268 5.342641 5.629685 4.475777 2.190008 8 N 2.553608 5.255592 7.404963 2.758052 4.353579 9 N 9.343668 12.676979 13.147571 9.008888 10.125525 10 C 7.204063 5.855089 6.178079 4.053554 2.080101 11 C 6.601463 4.034184 5.223340 3.787016 1.345112 12 C 4.090990 3.011203 5.822187 2.419734 1.443590 13 C 4.033964 2.882433 4.877728 1.401266 2.493484 14 C 2.844963 3.001732 5.874935 2.435492 3.840792 15 C 3.707695 3.808219 5.596859 2.951244 5.046436 16 C 1.735412 4.221994 7.157965 2.930338 4.254031 17 C 1.713656 6.329679 9.521628 4.976443 5.910320 18 C 2.541113 6.341019 8.773405 4.070790 5.317270 19 C 8.184568 11.560565 12.245851 7.973553 9.126182 20 C 3.980311 7.622687 9.471583 4.746695 6.019104 21 C 4.696407 8.711379 10.827265 6.070488 7.014907 22 C 6.070267 9.935835 11.623861 6.956609 7.920043 23 C 6.760263 10.203088 11.206004 6.759629 7.960381 24 C 6.292423 9.295997 9.901964 5.601135 7.097019 25 C 4.977606 7.977692 8.964015 4.462890 6.077169 26 C 5.261602 2.373210 3.623149 2.355404 3.014986 27 C 6.419150 3.622552 2.346280 2.645399 3.655638 28 C 7.588706 4.076766 1.341835 4.030576 4.674013 29 C 7.834792 3.615477 2.349759 4.942829 5.149336 30 C 6.921761 2.342752 3.606866 4.793587 4.713852 31 C 5.601782 1.353413 4.065423 3.682520 3.683895 32 H 7.985948 6.930430 6.831728 4.780975 3.122115 33 H 6.792302 3.429745 5.004842 4.270010 2.135446 34 H 4.105621 4.774910 5.737162 0.976738 3.215211 35 H 2.844009 2.283484 6.223414 3.353838 4.113959 36 H 2.448879 7.241077 10.601405 6.040548 6.836006 37 H 4.420180 8.721126 11.356330 6.573782 7.270850 38 H 6.767920 10.797929 12.672532 7.979070 8.770704 39 H 7.118147 9.736799 9.741268 5.788085 7.421467 40 H 4.920830 7.358706 7.953888 3.610723 5.577422 41 H 6.556182 4.511064 2.589915 2.245945 3.765855 42 H 8.868582 4.503577 2.593450 5.986915 6.118317 43 H 7.362727 2.554605 4.506998 5.762999 5.445332 44 H 4.162358 2.308872 6.139232 3.358338 2.072915 45 H 3.497313 3.836233 6.765511 2.724242 2.040980 46 H 4.200685 4.648347 5.471561 2.611875 5.165855 47 H 3.455523 4.390880 6.572126 3.934208 5.952453 48 H 4.604017 3.471633 4.879518 3.351969 5.254093 6 7 8 9 10 6 N 0.000000 7 N 2.261213 0.000000 8 N 4.411733 6.401174 0.000000 9 N 9.126231 11.199452 7.629122 0.000000 10 C 1.320716 1.357149 5.702408 9.883909 0.000000 11 C 2.201863 1.320507 5.640836 11.288144 2.084664 12 C 2.428745 3.598756 3.358453 10.019956 3.467365 13 C 3.297812 4.402560 2.962026 9.999705 4.285513 14 C 4.602502 5.886906 2.476520 10.047411 5.718748 15 C 5.731859 6.916998 3.174859 10.368003 6.770836 16 C 4.694572 6.415282 1.303910 8.889489 5.965182 17 C 6.004009 8.022831 2.305047 7.755848 7.320516 18 C 5.207191 7.336715 1.377444 6.859179 6.510629 19 C 8.192081 10.325784 6.483684 1.162200 9.036111 20 C 5.585097 7.823306 2.461165 5.390412 6.802479 21 C 6.496769 8.752010 3.729695 4.829369 7.670638 22 C 7.216608 9.465933 4.874436 3.507362 8.279415 23 C 7.138338 9.340809 5.086539 2.591378 8.104055 24 C 6.315408 8.472605 4.249167 3.510689 7.281765 25 C 5.486301 7.674797 2.868696 4.832711 6.589808 26 C 4.034122 4.365510 4.420201 11.336168 4.659776 27 C 4.410593 4.465141 5.178711 11.506589 4.782480 28 C 5.497980 5.045115 6.528657 12.821153 5.634344 29 C 6.188858 5.511250 7.202144 13.909078 6.311291 30 C 5.927270 5.426411 6.682062 13.778202 6.218213 31 C 4.918263 4.874074 5.355974 12.557588 5.442379 32 H 2.099856 2.149802 6.319848 9.574185 1.081760 33 H 3.230608 2.148080 6.138529 12.237528 3.144912 34 H 3.229558 4.998788 1.911654 8.156689 4.360402 35 H 5.081496 6.128819 3.320335 10.942178 6.139006 36 H 6.873847 8.915065 3.348726 7.710644 8.175176 37 H 6.868811 9.082519 4.069709 5.633081 8.069646 38 H 8.048352 10.279641 5.833139 3.487617 9.079900 39 H 6.574709 8.612514 4.889813 3.494100 7.416925 40 H 5.077059 7.155428 2.521940 5.647811 6.156116 41 H 4.198204 4.522755 4.922130 10.700037 4.579336 42 H 7.137037 6.237778 8.275918 14.911287 7.137699 43 H 6.723104 6.102512 7.442757 14.689692 6.988999 44 H 3.255848 3.960189 4.075173 10.952559 4.115505 45 H 2.510684 4.184292 2.745724 9.194539 3.742137 46 H 5.627156 6.938273 2.992906 9.643469 6.647673 47 H 6.629223 7.908865 3.474883 10.551009 7.731554 48 H 6.081680 6.929368 4.180750 11.329896 6.978313 11 12 13 14 15 11 C 0.000000 12 C 2.521937 0.000000 13 C 3.371481 1.552229 0.000000 14 C 4.785207 2.541766 1.563498 0.000000 15 C 5.875892 3.913666 2.558508 1.532879 0.000000 16 C 5.439181 2.963382 2.518008 1.503197 2.479371 17 C 7.203271 4.781809 4.812130 3.912524 4.669236 18 C 6.650423 4.371141 4.261916 3.668263 4.347091 19 C 10.327620 8.943043 8.915700 8.916144 9.266280 20 C 7.354990 5.346072 5.272454 4.930701 5.480376 21 C 8.346841 6.389821 6.517899 6.142044 6.769135 22 C 9.219825 7.466880 7.583320 7.339998 7.885769 23 C 9.212805 7.654742 7.616281 7.539125 7.936464 24 C 8.322950 6.809269 6.584558 6.595498 6.876781 25 C 7.351249 5.612438 5.329654 5.233848 5.566217 26 C 3.294133 2.513782 1.523302 2.534234 2.995258 27 C 3.704768 3.580338 2.531870 3.619665 3.662124 28 C 4.369731 4.720396 3.806329 4.767230 4.656551 29 C 4.683350 5.079215 4.349786 5.121830 5.096672 30 C 4.359347 4.391180 3.847758 4.420333 4.638209 31 C 3.669483 3.107597 2.561633 3.123241 3.616247 32 H 3.129347 4.453808 5.212349 6.622442 7.621867 33 H 1.081226 2.857967 3.571564 4.858741 5.894342 34 H 4.362601 2.651385 1.920401 2.477050 3.071407 35 H 4.906881 2.737787 2.167566 1.093777 2.154906 36 H 8.125276 5.741489 5.872070 4.948909 5.667968 37 H 8.596721 6.545687 6.810588 6.307325 7.044580 38 H 10.059857 8.329582 8.545995 8.271284 8.864269 39 H 8.566550 7.265136 6.925702 7.072303 7.220700 40 H 6.798079 5.123591 4.611479 4.609594 4.795311 41 H 3.987834 3.819927 2.722883 3.859727 3.813447 42 H 5.515762 6.127024 5.433602 6.172963 6.061427 43 H 5.011932 5.072111 4.697011 5.095339 5.351791 44 H 2.727166 1.091429 2.187802 2.814438 4.224504 45 H 3.301905 1.091531 2.176546 2.729080 4.172103 46 H 6.049120 4.214964 2.777892 2.167073 1.092420 47 H 6.831507 4.708162 3.510812 2.171376 1.093043 48 H 5.858647 4.237248 2.826332 2.173261 1.092772 16 17 18 19 20 16 C 0.000000 17 C 2.431322 0.000000 18 C 2.227803 1.370962 0.000000 19 C 7.736289 6.607759 5.696987 0.000000 20 C 3.594780 2.534416 1.468865 4.228219 0.000000 21 C 4.719131 3.026851 2.501239 3.716401 1.402037 22 C 5.975152 4.403885 3.772211 2.451293 2.423169 23 C 6.323381 5.203629 4.267818 1.429181 2.799040 24 C 5.541343 4.941079 3.762176 2.451968 2.423308 25 C 4.158249 3.761270 2.485007 3.717730 1.401393 26 C 3.859769 6.240540 5.748197 10.280564 6.753997 27 C 4.868181 7.231202 6.546060 10.515845 7.361218 28 C 6.122941 8.524067 7.899191 11.851288 8.741501 29 C 6.573082 8.983528 8.545452 12.899825 9.538487 30 C 5.868096 8.213112 7.956996 12.718205 9.085517 31 C 4.526249 6.851101 6.604002 11.476893 7.756507 32 H 6.748321 7.915023 7.017310 8.820595 7.096710 33 H 5.720300 7.622613 7.202920 11.247534 8.055884 34 H 2.430383 4.178028 3.161008 7.093422 3.770873 35 H 2.119267 4.262021 4.330215 9.797581 5.699183 36 H 3.490256 1.080549 2.214451 6.602882 2.938330 37 H 4.824661 2.739313 2.727542 4.582275 2.161980 38 H 6.863162 5.067992 4.646743 2.672606 3.406875 39 H 6.184070 5.880457 4.632057 2.674247 3.406948 40 H 3.779589 4.031529 2.685077 4.592471 2.151142 41 H 4.885022 7.127630 6.267037 9.752035 6.895733 42 H 7.637749 10.050654 9.622401 13.917898 10.609345 43 H 6.513468 8.774020 8.658968 13.611749 9.862062 44 H 3.381204 5.139651 4.999207 9.859977 6.113978 45 H 2.548007 3.916617 3.520105 8.103725 4.460077 46 H 2.763948 4.793241 4.188682 8.578639 5.087397 47 H 2.690123 4.479729 4.397542 9.440670 5.586230 48 H 3.434294 5.703426 5.402907 10.244058 6.527473 21 22 23 24 25 21 C 0.000000 22 C 1.384622 0.000000 23 C 2.410358 1.401695 0.000000 24 C 2.788382 2.426149 1.400714 0.000000 25 C 2.414109 2.788585 2.410523 1.385691 0.000000 26 C 8.026097 9.066507 9.020627 7.912583 6.702624 27 C 8.692726 9.599884 9.354410 8.132786 7.048456 28 C 10.075835 10.983310 10.713949 9.470932 8.411018 29 C 10.835928 11.842906 11.700150 10.512270 9.371280 30 C 10.317212 11.423904 11.443988 10.350917 9.121284 31 C 8.962893 10.093346 10.174468 9.133416 7.872084 32 H 7.871774 8.311474 8.031757 7.265500 6.767038 33 H 9.076099 10.033688 10.082915 9.174987 8.123251 34 H 5.101858 5.995130 5.840096 4.722010 3.529147 35 H 6.798854 8.068329 8.397601 7.541614 6.167198 36 H 2.929552 4.249273 5.271146 5.284109 4.288036 37 H 1.085165 2.133155 3.388817 3.873304 3.402352 38 H 2.147301 1.084651 2.157759 3.408196 3.873202 39 H 3.873116 3.408505 2.157023 1.084745 2.148213 40 H 3.395838 3.872829 3.394276 2.143177 1.084268 41 H 8.245313 9.037958 8.661034 7.387047 6.403770 42 H 11.913561 12.909535 12.738053 11.529760 10.410679 43 H 11.046951 12.205742 12.309065 11.262216 10.000122 44 H 7.078332 8.233364 8.543042 7.765696 6.532091 45 H 5.401882 6.500282 6.796253 6.076096 4.887026 46 H 6.442398 7.430673 7.311617 6.156371 4.925470 47 H 6.781470 7.938817 8.096043 7.133133 5.820748 48 H 7.831332 8.934941 8.936673 7.825525 6.542938 26 27 28 29 30 26 C 0.000000 27 C 1.394935 0.000000 28 C 2.408543 1.386140 0.000000 29 C 2.826617 2.429139 1.385816 0.000000 30 C 2.444002 2.786411 2.382524 1.390819 0.000000 31 C 1.395908 2.380435 2.723618 2.395412 1.384886 32 H 5.633028 5.620121 6.445940 7.212185 7.222919 33 H 3.126831 3.628890 4.036733 4.042028 3.586251 34 H 3.193048 3.609188 4.994033 5.875189 5.631417 35 H 2.760731 4.038563 4.995832 5.051794 4.098759 36 H 7.295158 8.307599 9.595312 10.024313 9.209387 37 H 8.329383 9.137169 10.506890 11.152969 10.509744 38 H 10.045258 10.624177 12.009560 12.839480 12.374283 39 H 8.135730 8.170999 9.455223 10.589333 10.569939 40 H 5.882705 6.111804 7.452278 8.462127 8.304395 41 H 2.146479 1.082849 2.148490 3.405125 3.869183 42 H 3.910529 3.405274 2.147600 1.084122 2.164492 43 H 3.411227 3.870323 3.380546 2.164543 1.084452 44 H 2.735791 3.983250 4.920369 4.975734 4.042315 45 H 3.459374 4.486694 5.710960 6.132830 5.428095 46 H 3.318654 3.649383 4.732810 5.439481 5.222692 47 H 4.005455 4.724262 5.638584 5.961456 5.408307 48 H 2.663836 3.188593 3.927110 4.237097 3.850393 31 32 33 34 35 31 C 0.000000 32 H 6.483098 0.000000 33 H 3.092937 4.160747 0.000000 34 H 4.430711 4.992762 4.937918 0.000000 35 H 2.827500 7.116977 4.777507 3.480009 0.000000 36 H 7.849538 8.719200 8.550791 5.220247 5.205811 37 H 9.132392 8.337415 9.261437 5.631440 6.811014 38 H 11.027934 9.068837 10.877901 7.019672 8.937121 39 H 9.429556 7.311446 9.442622 5.009658 8.080629 40 H 7.114321 6.402807 7.530013 2.741066 5.625934 41 H 3.368727 5.274268 4.184227 3.169623 4.519244 42 H 3.389578 7.995081 4.809260 6.929290 6.059046 43 H 2.135482 8.013734 4.102555 6.552234 4.570652 44 H 2.799611 5.151974 2.690548 3.635674 2.563586 45 H 4.101291 4.590129 3.792989 2.548109 3.021415 46 H 4.245927 7.391648 6.221085 2.647130 3.061993 47 H 4.428899 8.578775 6.819658 3.880614 2.516010 48 H 3.066694 7.873770 5.715005 3.745084 2.475519 36 37 38 39 40 36 H 0.000000 37 H 2.309663 0.000000 38 H 4.710133 2.458226 0.000000 39 H 6.298355 4.958002 4.303244 0.000000 40 H 4.759756 4.298702 4.957458 2.473762 0.000000 41 H 8.204650 8.800880 10.084177 7.323137 5.421584 42 H 11.087515 12.236293 13.911291 11.565478 9.481457 43 H 9.721142 11.155981 13.124640 11.533669 9.225311 44 H 6.032699 7.092773 9.042201 8.279193 6.088645 45 H 4.823913 5.507298 7.320832 6.646857 4.574090 46 H 5.803709 6.875909 8.455673 6.385100 4.047419 47 H 5.369160 6.964523 8.867614 7.553945 5.165041 48 H 6.699366 8.109017 9.924105 8.092720 5.705867 41 42 43 44 45 41 H 0.000000 42 H 4.290182 0.000000 43 H 4.953166 2.523303 0.000000 44 H 4.468998 5.975377 4.521089 0.000000 45 H 4.562596 7.191644 6.078379 1.773362 0.000000 46 H 3.487780 6.395450 6.058621 4.760794 4.398075 47 H 4.891566 6.876376 5.989184 4.911197 4.819328 48 H 3.550999 5.134639 4.548328 4.414561 4.733571 46 47 48 46 H 0.000000 47 H 1.775897 0.000000 48 H 1.774502 1.771661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306664 0.0726489 0.0656724 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1087360947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.002273 -0.000322 0.001234 Rot= 1.000000 0.000034 -0.000009 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1367 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3052 2481. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674100 A.U. after 8 cycles NFock= 8 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 -0.000007368 0.000065301 0.000057851 2 9 -0.000014051 0.000041435 -0.000033525 3 9 0.000037567 -0.000013009 -0.000019840 4 8 0.000057205 0.000015915 0.000096921 5 7 0.000082147 0.000026064 0.000036029 6 7 0.000026446 -0.000028516 -0.000019102 7 7 0.000087241 0.000018590 -0.000056943 8 7 -0.000061705 -0.000100895 0.000082561 9 7 0.000105507 -0.000030123 -0.000006345 10 6 -0.000044407 0.000043555 0.000042904 11 6 -0.000005063 0.000082529 -0.000014354 12 6 -0.000053094 0.000086037 0.000056778 13 6 0.000053702 0.000007628 -0.000099676 14 6 -0.000141683 -0.000103381 0.000039703 15 6 -0.000034491 -0.000026555 -0.000025575 16 6 -0.000114670 -0.000078150 0.000028824 17 6 -0.000044018 -0.000025023 -0.000021433 18 6 -0.000020993 0.000025138 -0.000056960 19 6 -0.000199803 0.000049530 0.000031574 20 6 -0.000026050 0.000010271 -0.000017207 21 6 -0.000025914 0.000006372 0.000069128 22 6 -0.000041606 0.000010348 0.000082689 23 6 0.000092882 -0.000017686 -0.000066749 24 6 0.000037112 -0.000010982 -0.000044654 25 6 0.000066901 -0.000027246 -0.000041316 26 6 -0.000042584 0.000103549 -0.000034679 27 6 -0.000003958 0.000009366 -0.000006691 28 6 0.000003854 0.000002029 -0.000003798 29 6 -0.000047522 0.000019998 0.000033447 30 6 -0.000014420 0.000022624 -0.000013585 31 6 0.000021667 -0.000097775 -0.000059684 32 1 -0.000005356 -0.000005531 -0.000001893 33 1 0.000020629 0.000011932 0.000030684 34 1 0.000266858 -0.000002853 -0.000012475 35 1 0.000010784 -0.000086264 0.000042145 36 1 -0.000015316 -0.000003582 -0.000003975 37 1 0.000013666 -0.000021392 0.000012669 38 1 -0.000020371 0.000005779 -0.000000919 39 1 0.000001311 0.000000956 -0.000021466 40 1 0.000004292 -0.000008701 0.000020134 41 1 -0.000003654 -0.000004496 -0.000012087 42 1 0.000002452 0.000003417 -0.000009545 43 1 0.000007700 0.000000970 -0.000003665 44 1 0.000009340 -0.000016406 0.000023444 45 1 -0.000004807 0.000042561 -0.000064008 46 1 -0.000022976 -0.000021907 -0.000020467 47 1 0.000011867 0.000022969 -0.000001220 48 1 -0.000005250 -0.000004391 0.000006350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266858 RMS 0.000052071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000576421 RMS 0.000087043 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= -3.58D-06 DEPred=-4.65D-06 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 1.7838D-01 3.9765D-02 Trust test= 7.69D-01 RLast= 1.33D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00240 0.00328 0.00505 0.00738 0.00889 Eigenvalues --- 0.01076 0.01176 0.01261 0.01546 0.01609 Eigenvalues --- 0.01713 0.01801 0.01829 0.02067 0.02079 Eigenvalues --- 0.02087 0.02130 0.02142 0.02149 0.02178 Eigenvalues --- 0.02183 0.02185 0.02199 0.02213 0.02214 Eigenvalues --- 0.02219 0.02236 0.02241 0.02252 0.02264 Eigenvalues --- 0.02268 0.02275 0.02378 0.02447 0.02511 Eigenvalues --- 0.02732 0.03016 0.04163 0.04473 0.04987 Eigenvalues --- 0.05390 0.05498 0.05596 0.05627 0.05902 Eigenvalues --- 0.06844 0.07268 0.08267 0.09548 0.12718 Eigenvalues --- 0.15590 0.15651 0.15898 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16012 0.16018 0.16033 0.16178 0.17127 Eigenvalues --- 0.18605 0.19068 0.20446 0.21785 0.22029 Eigenvalues --- 0.22301 0.22879 0.22940 0.23463 0.23617 Eigenvalues --- 0.23870 0.24066 0.24588 0.24850 0.24980 Eigenvalues --- 0.24999 0.25000 0.25091 0.25343 0.25714 Eigenvalues --- 0.26399 0.27617 0.28866 0.29216 0.30228 Eigenvalues --- 0.30543 0.31370 0.33472 0.34424 0.34452 Eigenvalues --- 0.34498 0.34565 0.34594 0.34773 0.35331 Eigenvalues --- 0.35385 0.35419 0.35453 0.35483 0.35494 Eigenvalues --- 0.35636 0.35791 0.35857 0.35883 0.35982 Eigenvalues --- 0.37115 0.39264 0.41237 0.41748 0.42452 Eigenvalues --- 0.42954 0.43203 0.45515 0.45804 0.46713 Eigenvalues --- 0.46737 0.46938 0.47041 0.47145 0.47635 Eigenvalues --- 0.47800 0.48128 0.48554 0.50152 0.52165 Eigenvalues --- 0.52681 0.53782 0.54559 0.56564 0.59514 Eigenvalues --- 0.63149 0.64281 1.26724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.14694355D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50574 0.21120 0.41603 -0.07283 3.00000 RFO-DIIS coefs: -1.00493 -0.69820 -0.44794 -0.90907 Iteration 1 RMS(Cart)= 0.00071985 RMS(Int)= 0.00000640 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00005 0.00013 -0.00014 -0.00001 3.27945 R2 3.23834 -0.00006 -0.00004 -0.00001 -0.00005 3.23829 R3 2.55758 0.00001 -0.00002 -0.00001 -0.00002 2.55756 R4 2.53570 0.00004 0.00006 -0.00005 0.00001 2.53571 R5 2.64801 0.00027 0.00025 -0.00013 0.00012 2.64813 R6 1.84577 -0.00006 -0.00013 0.00022 0.00009 1.84585 R7 2.54804 0.00000 0.00006 -0.00008 -0.00002 2.54801 R8 2.54189 0.00011 -0.00001 0.00004 0.00003 2.54192 R9 2.72799 0.00022 0.00009 0.00003 0.00012 2.72811 R10 2.49579 0.00001 -0.00001 0.00001 0.00000 2.49579 R11 2.56464 0.00001 -0.00001 0.00005 0.00004 2.56468 R12 2.49540 0.00005 0.00005 -0.00003 0.00002 2.49541 R13 2.46403 0.00002 -0.00012 0.00016 0.00004 2.46408 R14 2.60299 0.00000 -0.00006 0.00006 0.00000 2.60299 R15 2.19624 0.00008 0.00000 0.00003 0.00003 2.19627 R16 2.04423 -0.00001 -0.00000 -0.00000 -0.00000 2.04423 R17 2.04322 -0.00003 0.00000 -0.00003 -0.00003 2.04319 R18 2.93329 0.00022 -0.00001 0.00016 0.00014 2.93343 R19 2.06250 -0.00002 0.00000 -0.00006 -0.00006 2.06245 R20 2.06269 -0.00007 0.00003 -0.00009 -0.00006 2.06264 R21 2.95458 0.00058 -0.00008 0.00036 0.00028 2.95486 R22 2.87862 0.00018 0.00015 -0.00002 0.00013 2.87875 R23 2.89672 0.00005 0.00004 -0.00002 0.00002 2.89674 R24 2.84063 0.00017 -0.00026 0.00029 0.00004 2.84067 R25 2.06694 -0.00007 0.00003 -0.00010 -0.00007 2.06687 R26 2.06437 -0.00001 -0.00000 0.00001 0.00000 2.06438 R27 2.06555 -0.00002 0.00003 -0.00007 -0.00004 2.06551 R28 2.06504 -0.00001 -0.00004 0.00005 0.00001 2.06505 R29 2.59074 0.00001 0.00007 -0.00005 0.00001 2.59075 R30 2.04194 0.00001 -0.00001 0.00002 0.00001 2.04195 R31 2.77575 0.00003 -0.00000 0.00002 0.00001 2.77577 R32 2.70076 -0.00006 0.00004 -0.00012 -0.00008 2.70068 R33 2.64947 0.00009 -0.00005 0.00013 0.00008 2.64955 R34 2.64825 0.00008 -0.00008 0.00018 0.00010 2.64835 R35 2.61656 -0.00001 0.00006 -0.00009 -0.00003 2.61653 R36 2.05066 -0.00001 0.00000 -0.00002 -0.00002 2.05064 R37 2.64882 0.00007 -0.00007 0.00016 0.00009 2.64891 R38 2.04969 0.00000 -0.00001 0.00002 0.00000 2.04969 R39 2.64696 0.00005 -0.00003 0.00008 0.00006 2.64702 R40 2.61858 -0.00002 0.00005 -0.00007 -0.00003 2.61855 R41 2.04987 0.00001 -0.00002 0.00004 0.00001 2.04988 R42 2.04897 -0.00002 -0.00000 -0.00000 -0.00001 2.04896 R43 2.63604 0.00004 0.00003 -0.00001 0.00003 2.63607 R44 2.63788 0.00005 0.00002 -0.00000 0.00002 2.63790 R45 2.61942 0.00002 -0.00003 0.00005 0.00002 2.61944 R46 2.04629 -0.00000 -0.00002 0.00003 0.00001 2.04629 R47 2.61881 0.00002 -0.00003 0.00006 0.00003 2.61884 R48 2.62827 -0.00004 -0.00001 -0.00002 -0.00003 2.62824 R49 2.04869 0.00001 -0.00001 0.00002 0.00002 2.04871 R50 2.61706 0.00001 0.00002 -0.00001 0.00001 2.61707 R51 2.04932 -0.00000 -0.00000 -0.00000 -0.00000 2.04931 A1 1.56458 0.00003 -0.00021 0.00020 -0.00000 1.56458 A2 1.85608 0.00044 0.00104 -0.00078 0.00026 1.85634 A3 1.91404 -0.00005 -0.00004 0.00005 0.00001 1.91405 A4 2.10937 -0.00003 -0.00012 0.00010 -0.00003 2.10934 A5 2.25908 0.00008 0.00016 -0.00012 0.00003 2.25911 A6 1.78712 0.00003 0.00001 -0.00003 -0.00001 1.78711 A7 1.78452 -0.00003 -0.00003 -0.00002 -0.00004 1.78448 A8 1.96076 -0.00000 -0.00018 0.00011 -0.00007 1.96070 A9 2.01080 0.00003 0.00002 0.00001 0.00003 2.01083 A10 2.12136 -0.00002 0.00002 -0.00005 -0.00003 2.12133 A11 2.15099 -0.00001 -0.00003 0.00004 0.00000 2.15099 A12 1.92828 0.00002 0.00004 -0.00002 0.00002 1.92830 A13 2.14575 0.00000 0.00007 -0.00012 -0.00006 2.14568 A14 2.20912 -0.00003 -0.00008 0.00014 0.00005 2.20916 A15 1.96569 0.00011 0.00005 0.00002 0.00007 1.96576 A16 1.90103 -0.00003 -0.00000 0.00013 0.00013 1.90116 A17 1.85717 -0.00004 -0.00015 0.00014 -0.00001 1.85716 A18 1.92835 -0.00001 0.00008 -0.00004 0.00004 1.92839 A19 1.91281 -0.00003 -0.00003 -0.00008 -0.00011 1.91271 A20 1.89640 0.00000 0.00004 -0.00018 -0.00014 1.89626 A21 1.91847 -0.00012 -0.00029 0.00021 -0.00009 1.91838 A22 1.92592 0.00023 -0.00006 0.00019 0.00012 1.92604 A23 1.87137 -0.00004 0.00029 -0.00019 0.00011 1.87147 A24 1.90816 0.00008 -0.00013 0.00018 0.00004 1.90821 A25 1.91353 0.00004 0.00016 -0.00024 -0.00008 1.91345 A26 1.92617 -0.00019 0.00005 -0.00015 -0.00010 1.92607 A27 1.94491 -0.00008 0.00032 -0.00034 -0.00003 1.94488 A28 1.92634 0.00048 -0.00020 0.00023 0.00002 1.92636 A29 1.88513 -0.00014 -0.00001 0.00011 0.00010 1.88523 A30 1.91105 -0.00022 -0.00019 0.00040 0.00019 1.91124 A31 1.90425 0.00008 0.00011 -0.00020 -0.00009 1.90416 A32 1.89110 -0.00012 0.00001 -0.00021 -0.00020 1.89090 A33 1.92229 0.00006 0.00016 -0.00009 0.00007 1.92237 A34 1.92759 -0.00003 -0.00007 0.00002 -0.00004 1.92755 A35 1.93048 -0.00000 0.00000 -0.00003 -0.00004 1.93045 A36 1.89718 -0.00001 -0.00007 0.00008 0.00002 1.89720 A37 1.89534 -0.00002 0.00002 0.00002 0.00003 1.89537 A38 1.89010 0.00000 -0.00003 -0.00000 -0.00004 1.89007 A39 1.98203 -0.00004 0.00028 -0.00021 0.00004 1.98206 A40 2.14242 -0.00022 -0.00021 0.00031 0.00005 2.14247 A41 2.15847 0.00026 0.00005 -0.00009 -0.00008 2.15839 A42 1.92758 -0.00002 0.00011 -0.00011 -0.00000 1.92758 A43 2.10726 -0.00000 -0.00005 0.00002 -0.00003 2.10724 A44 2.24806 0.00002 -0.00006 0.00010 0.00004 2.24810 A45 1.98973 0.00003 0.00003 0.00001 0.00004 1.98976 A46 2.08845 -0.00001 -0.00005 0.00003 -0.00002 2.08843 A47 2.20491 -0.00002 0.00002 -0.00004 -0.00002 2.20489 A48 2.11513 0.00001 0.00008 -0.00011 -0.00004 2.11510 A49 2.09309 -0.00002 -0.00004 0.00002 -0.00002 2.09307 A50 2.07496 0.00001 -0.00004 0.00009 0.00005 2.07502 A51 2.10860 -0.00001 0.00003 -0.00005 -0.00003 2.10857 A52 2.09798 0.00003 -0.00004 0.00010 0.00006 2.09804 A53 2.07644 -0.00002 0.00002 -0.00005 -0.00004 2.07641 A54 2.09056 -0.00003 0.00002 -0.00008 -0.00006 2.09049 A55 2.10034 -0.00001 0.00002 -0.00007 -0.00005 2.10029 A56 2.09225 0.00003 -0.00005 0.00015 0.00011 2.09236 A57 2.09389 -0.00005 0.00002 -0.00010 -0.00009 2.09381 A58 2.09605 0.00000 0.00004 -0.00007 -0.00004 2.09601 A59 2.09324 0.00005 -0.00006 0.00018 0.00012 2.09336 A60 2.09069 -0.00003 0.00003 -0.00012 -0.00008 2.09061 A61 2.09237 0.00003 -0.00005 0.00015 0.00011 2.09248 A62 2.10012 -0.00001 0.00001 -0.00004 -0.00003 2.10010 A63 2.10827 0.00000 0.00002 -0.00002 -0.00000 2.10827 A64 2.08242 0.00001 -0.00010 0.00016 0.00006 2.08249 A65 2.09246 -0.00001 0.00008 -0.00014 -0.00006 2.09241 A66 2.09961 -0.00004 0.00004 0.00000 0.00002 2.09964 A67 2.14024 0.00010 0.00006 0.00000 0.00004 2.14028 A68 2.04320 -0.00007 -0.00005 0.00000 -0.00006 2.04314 A69 2.09448 0.00003 0.00003 0.00000 0.00003 2.09451 A70 2.08618 -0.00001 0.00009 -0.00009 -0.00001 2.08617 A71 2.10252 -0.00002 -0.00010 0.00009 -0.00002 2.10251 A72 2.07070 -0.00000 -0.00003 0.00003 0.00000 2.07070 A73 2.07612 0.00001 -0.00001 0.00004 0.00002 2.07614 A74 2.13637 -0.00001 0.00004 -0.00006 -0.00002 2.13634 A75 2.06296 0.00001 -0.00005 0.00007 0.00003 2.06299 A76 2.09978 -0.00000 0.00004 -0.00004 -0.00001 2.09977 A77 2.12044 -0.00000 0.00001 -0.00003 -0.00002 2.12042 A78 2.08232 0.00000 0.00003 -0.00006 -0.00003 2.08229 A79 2.12006 -0.00001 -0.00002 -0.00001 -0.00002 2.12004 A80 2.08080 0.00001 -0.00002 0.00007 0.00005 2.08085 A81 2.08300 0.00005 0.00007 -0.00009 -0.00002 2.08298 A82 2.05314 -0.00009 -0.00007 0.00004 -0.00004 2.05311 A83 2.14704 0.00004 0.00001 0.00005 0.00006 2.14710 A84 3.13892 0.00016 0.00105 0.00096 0.00201 3.14093 A85 3.14327 -0.00003 -0.00029 -0.00123 -0.00151 3.14176 D1 0.00140 -0.00003 -0.00072 -0.00037 -0.00109 0.00032 D2 3.11867 -0.00007 -0.00026 -0.00024 -0.00052 3.11815 D3 0.00629 0.00002 0.00040 0.00062 0.00102 0.00731 D4 -3.11211 0.00001 0.00023 0.00022 0.00045 -3.11165 D5 1.25853 0.00001 -0.00094 0.00088 -0.00006 1.25847 D6 -0.84732 -0.00015 -0.00054 0.00040 -0.00013 -0.84746 D7 -2.94572 -0.00004 -0.00073 0.00059 -0.00014 -2.94586 D8 0.00304 0.00001 0.00022 -0.00001 0.00020 0.00324 D9 3.10832 0.00002 -0.00033 0.00070 0.00041 3.10873 D10 -0.00453 0.00001 0.00006 0.00016 0.00022 -0.00431 D11 -3.13672 0.00001 0.00008 -0.00000 0.00006 -3.13666 D12 -3.10577 0.00000 0.00060 -0.00064 -0.00001 -3.10578 D13 0.04523 -0.00000 0.00062 -0.00081 -0.00018 0.04506 D14 -1.57600 0.00002 -0.00029 0.00077 0.00048 -1.57552 D15 2.56156 -0.00001 -0.00042 0.00071 0.00029 2.56184 D16 0.52014 0.00002 -0.00040 0.00079 0.00039 0.52052 D17 1.52131 0.00003 -0.00091 0.00165 0.00074 1.52206 D18 -0.62431 -0.00000 -0.00104 0.00159 0.00055 -0.62376 D19 -2.66573 0.00004 -0.00102 0.00166 0.00065 -2.66508 D20 -0.00068 -0.00002 -0.00042 -0.00014 -0.00056 -0.00124 D21 3.13297 0.00001 0.00004 0.00007 0.00012 3.13309 D22 -0.00192 0.00003 0.00046 0.00024 0.00069 -0.00122 D23 -3.13542 0.00000 -0.00002 0.00002 0.00000 -3.13542 D24 0.00378 -0.00003 -0.00029 -0.00023 -0.00052 0.00325 D25 3.13554 -0.00002 -0.00030 -0.00006 -0.00035 3.13519 D26 -0.00875 0.00002 0.00082 0.00000 0.00083 -0.00792 D27 -3.12576 0.00008 0.00041 -0.00013 0.00026 -3.12550 D28 0.01391 -0.00001 -0.00051 0.00050 -0.00002 0.01389 D29 3.14157 -0.00002 -0.00050 0.00026 -0.00024 3.14132 D30 0.91550 -0.00013 -0.00041 -0.00011 -0.00052 0.91497 D31 3.03203 0.00013 -0.00077 0.00037 -0.00040 3.03162 D32 -1.13742 -0.00003 -0.00069 0.00014 -0.00055 -1.13797 D33 3.04576 -0.00010 -0.00031 0.00004 -0.00028 3.04549 D34 -1.12089 0.00015 -0.00068 0.00052 -0.00016 -1.12105 D35 0.99285 -0.00000 -0.00060 0.00029 -0.00031 0.99254 D36 -1.14824 -0.00013 -0.00023 -0.00026 -0.00049 -1.14873 D37 0.96828 0.00013 -0.00059 0.00022 -0.00037 0.96792 D38 3.08202 -0.00003 -0.00051 -0.00001 -0.00052 3.08150 D39 -1.04890 -0.00000 -0.00038 0.00002 -0.00036 -1.04926 D40 1.07841 -0.00000 -0.00060 0.00046 -0.00013 1.07828 D41 -3.14029 0.00004 -0.00070 0.00040 -0.00029 -3.14058 D42 3.12227 -0.00004 0.00012 -0.00047 -0.00036 3.12192 D43 -1.03360 -0.00004 -0.00009 -0.00003 -0.00012 -1.03373 D44 1.03089 -0.00000 -0.00019 -0.00009 -0.00029 1.03060 D45 1.01622 -0.00002 -0.00003 -0.00019 -0.00022 1.01600 D46 -3.13965 -0.00002 -0.00024 0.00025 0.00001 -3.13964 D47 -1.07516 0.00002 -0.00034 0.00019 -0.00015 -1.07531 D48 -0.01544 0.00010 -0.00096 0.00056 -0.00040 -0.01583 D49 -3.13938 0.00008 -0.00097 0.00029 -0.00069 -3.14006 D50 2.06668 -0.00005 -0.00104 0.00056 -0.00048 2.06620 D51 -1.05726 -0.00007 -0.00106 0.00029 -0.00077 -1.05803 D52 -2.11367 -0.00005 -0.00108 0.00053 -0.00055 -2.11422 D53 1.04557 -0.00007 -0.00109 0.00026 -0.00084 1.04474 D54 1.00293 0.00020 -0.00010 0.00029 0.00020 1.00313 D55 3.09866 0.00020 -0.00011 0.00035 0.00023 3.09889 D56 -1.09235 0.00018 -0.00020 0.00034 0.00014 -1.09221 D57 -1.13320 -0.00020 0.00010 -0.00005 0.00006 -1.13314 D58 0.96252 -0.00020 0.00009 0.00001 0.00010 0.96262 D59 3.05470 -0.00022 0.00000 -0.00000 0.00000 3.05470 D60 3.08297 0.00003 0.00015 0.00009 0.00024 3.08321 D61 -1.10449 0.00003 0.00014 0.00014 0.00028 -1.10421 D62 0.98769 0.00001 0.00005 0.00014 0.00018 0.98787 D63 2.37319 -0.00005 0.00014 -0.00059 -0.00045 2.37274 D64 -0.79519 -0.00010 0.00062 -0.00045 0.00017 -0.79502 D65 -1.76281 0.00002 0.00024 -0.00059 -0.00035 -1.76316 D66 1.35199 -0.00003 0.00072 -0.00045 0.00028 1.35226 D67 0.31236 -0.00008 0.00026 -0.00073 -0.00047 0.31189 D68 -2.85603 -0.00014 0.00074 -0.00059 0.00015 -2.85587 D69 -0.01258 -0.00001 -0.00003 -0.00076 -0.00079 -0.01337 D70 -3.13914 0.00000 -0.00005 -0.00050 -0.00055 -3.13969 D71 3.10343 -0.00001 0.00015 -0.00032 -0.00017 3.10326 D72 -0.02313 0.00001 0.00013 -0.00006 0.00007 -0.02305 D73 2.86848 0.00002 -0.00021 0.00047 0.00027 2.86875 D74 -0.27458 0.00001 -0.00023 0.00052 0.00029 -0.27429 D75 -0.28892 0.00000 -0.00018 0.00020 0.00001 -0.28890 D76 2.85120 -0.00000 -0.00021 0.00024 0.00004 2.85124 D77 3.12932 -0.00000 -0.00005 0.00009 0.00003 3.12935 D78 -0.03178 0.00000 -0.00006 0.00017 0.00011 -0.03167 D79 -0.01082 0.00000 -0.00003 0.00004 0.00001 -0.01081 D80 3.11127 0.00001 -0.00003 0.00012 0.00009 3.11136 D81 -3.13243 0.00000 0.00006 -0.00010 -0.00004 -3.13247 D82 0.00112 0.00000 0.00014 -0.00020 -0.00007 0.00105 D83 0.00772 -0.00000 0.00003 -0.00005 -0.00002 0.00770 D84 3.14127 -0.00000 0.00011 -0.00016 -0.00005 3.14123 D85 0.00632 -0.00000 0.00001 -0.00002 -0.00001 0.00631 D86 3.13825 0.00000 -0.00001 0.00006 0.00005 3.13830 D87 -3.11600 -0.00001 0.00001 -0.00009 -0.00009 -3.11609 D88 0.01593 -0.00000 -0.00001 -0.00002 -0.00003 0.01589 D89 3.13959 0.00000 -0.00003 0.00008 0.00005 3.13964 D90 0.00140 -0.00000 0.00001 0.00000 0.00001 0.00141 D91 0.00761 -0.00000 -0.00001 0.00001 0.00000 0.00761 D92 -3.13058 -0.00000 0.00003 -0.00008 -0.00005 -3.13062 D93 3.14055 -0.00000 0.00004 -0.00010 -0.00006 3.14049 D94 0.00225 -0.00000 -0.00000 -0.00002 -0.00002 0.00223 D95 -0.00445 0.00000 -0.00000 -0.00001 -0.00001 -0.00447 D96 3.14043 0.00000 -0.00004 0.00007 0.00003 3.14046 D97 -0.00018 0.00000 -0.00002 0.00004 0.00002 -0.00016 D98 -3.13369 0.00000 -0.00009 0.00014 0.00005 -3.13364 D99 3.13811 -0.00000 0.00001 -0.00004 -0.00002 3.13808 D100 0.00460 0.00000 -0.00005 0.00006 0.00001 0.00460 D101 -3.12519 -0.00001 -0.00000 -0.00006 -0.00008 -3.12526 D102 0.01432 -0.00000 -0.00007 0.00007 0.00000 0.01432 D103 -0.00029 0.00001 0.00002 0.00019 0.00020 -0.00009 D104 3.13922 0.00001 -0.00005 0.00032 0.00028 3.13949 D105 -0.01433 0.00002 -0.00016 0.00035 0.00018 -0.01415 D106 3.12503 0.00000 0.00009 -0.00004 0.00004 3.12506 D107 -3.13881 0.00000 -0.00020 0.00009 -0.00010 -3.13891 D108 0.00055 -0.00001 0.00005 -0.00030 -0.00025 0.00030 D109 3.14133 -0.00000 -0.00001 -0.00003 -0.00004 3.14129 D110 -0.00005 -0.00000 -0.00008 0.00004 -0.00005 -0.00009 D111 0.00185 -0.00000 0.00004 -0.00017 -0.00012 0.00172 D112 -3.13953 -0.00000 -0.00004 -0.00009 -0.00013 -3.13966 D113 -3.14123 -0.00000 0.00002 -0.00010 -0.00008 -3.14131 D114 -0.00002 -0.00000 -0.00004 0.00003 -0.00001 -0.00003 D115 0.00015 -0.00000 0.00010 -0.00017 -0.00007 0.00008 D116 3.14136 -0.00000 0.00003 -0.00004 -0.00000 3.14136 D117 0.00009 0.00000 -0.00003 0.00007 0.00003 0.00012 D118 -3.14065 0.00000 -0.00001 0.00006 0.00005 -3.14060 D119 -3.14111 -0.00000 0.00002 -0.00007 -0.00004 -3.14115 D120 0.00134 -0.00000 0.00004 -0.00007 -0.00002 0.00131 D121 3.13894 -0.00001 0.00020 -0.00021 -0.00001 3.13893 D122 -0.00045 0.00001 -0.00004 0.00017 0.00013 -0.00032 D123 -0.00349 -0.00001 0.00018 -0.00020 -0.00002 -0.00352 D124 3.14030 0.00001 -0.00006 0.00018 0.00012 3.14042 Item Value Threshold Converged? Maximum Force 0.000576 0.000002 NO RMS Force 0.000087 0.000001 NO Maximum Displacement 0.003221 0.000006 NO RMS Displacement 0.000720 0.000004 NO Predicted change in Energy=-1.022674D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971462 7.956974 6.683630 2 9 0 -2.004155 10.814826 2.804658 3 9 0 2.375811 9.378563 -0.043862 4 8 0 1.074978 8.419140 4.465587 5 7 0 1.116692 11.184576 5.101006 6 7 0 2.110366 10.908157 5.969485 7 7 0 2.720356 12.580042 4.574507 8 7 0 -0.490958 7.383247 6.485964 9 7 0 3.774136 4.245540 11.977717 10 6 0 3.045731 11.770004 5.613676 11 6 0 1.497954 12.177985 4.278121 12 6 0 -0.111335 10.425701 5.114966 13 6 0 -0.059994 9.189120 4.178012 14 6 0 -1.357655 8.338545 4.371886 15 6 0 -1.369874 7.116520 3.446546 16 6 0 -1.479080 7.887467 5.800677 17 6 0 -2.188179 7.264067 8.041157 18 6 0 -0.866009 7.030814 7.763650 19 6 0 2.988351 4.720224 11.265000 20 6 0 0.124602 6.445101 8.676457 21 6 0 -0.112839 6.373387 10.056424 22 6 0 0.820180 5.806599 10.908109 23 6 0 2.021449 5.303924 10.389314 24 6 0 2.274145 5.378143 9.013553 25 6 0 1.331599 5.944209 8.170180 26 6 0 0.061249 9.648356 2.730580 27 6 0 1.177324 9.296012 1.971557 28 6 0 1.290618 9.733401 0.661113 29 6 0 0.325463 10.522136 0.055388 30 6 0 -0.792687 10.880960 0.800584 31 6 0 -0.903869 10.443142 2.109736 32 1 0 3.995724 11.818853 6.128776 33 1 0 0.860864 12.573211 3.499063 34 1 0 0.902504 7.984456 5.323147 35 1 0 -2.216625 8.973693 4.137314 36 1 0 -2.738081 7.050208 8.946403 37 1 0 -1.027772 6.780023 10.474880 38 1 0 0.629881 5.757887 11.974825 39 1 0 3.204489 4.989837 8.613100 40 1 0 1.522274 5.995821 7.104062 41 1 0 1.951632 8.682009 2.414294 42 1 0 0.448871 10.845393 -0.972043 43 1 0 -1.580471 11.495636 0.379158 44 1 0 -0.936748 11.082759 4.835467 45 1 0 -0.259621 10.098095 6.145530 46 1 0 -0.486088 6.499968 3.625909 47 1 0 -2.261946 6.510897 3.625783 48 1 0 -1.371152 7.427381 2.398919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914207 0.000000 3 F 8.710533 5.418581 0.000000 4 O 4.637563 4.240172 4.790385 0.000000 5 N 5.443814 3.892251 5.596135 2.837804 0.000000 6 N 5.919836 5.191736 6.210511 3.086898 1.348351 7 N 7.630069 5.345031 5.630054 4.475739 2.190038 8 N 2.553652 5.255238 7.405287 2.758107 4.353476 9 N 9.343725 12.676324 13.146163 9.007580 10.124297 10 C 7.203514 5.856988 6.178634 4.053427 2.080085 11 C 6.601446 4.036590 5.223689 3.787211 1.345126 12 C 4.090922 3.011928 5.822019 2.419777 1.443654 13 C 4.033975 2.882496 4.877832 1.401331 2.493662 14 C 2.845019 3.001022 5.875307 2.435771 3.841080 15 C 3.708121 3.806810 5.597315 2.951705 5.046714 16 C 1.735409 4.221524 7.158364 2.930589 4.254232 17 C 1.713631 6.329509 9.522007 4.976654 5.910757 18 C 2.541092 6.340799 8.773742 4.070883 5.317378 19 C 8.184430 11.560567 12.246048 7.973393 9.126104 20 C 3.980293 7.622607 9.471911 4.746732 6.019195 21 C 4.696298 8.711577 10.827753 6.070706 7.015373 22 C 6.070164 9.936052 11.624310 6.956751 7.920417 23 C 6.760173 10.203066 11.206222 6.759506 7.960330 24 C 6.292480 9.295792 9.902043 5.600862 7.096646 25 C 4.977689 7.977406 8.964131 4.462639 6.076797 26 C 5.261627 2.373191 3.623191 2.355604 3.015435 27 C 6.419430 3.622521 2.346295 2.645669 3.655652 28 C 7.588922 4.076739 1.341842 4.030857 4.674271 29 C 7.834753 3.615421 2.349795 4.943098 5.150061 30 C 6.921487 2.342720 3.606891 4.793848 4.715033 31 C 5.601471 1.353401 4.065417 3.682724 3.685117 32 H 7.985215 6.932272 6.832320 4.780691 3.122090 33 H 6.792483 3.432557 5.005313 4.270400 2.135410 34 H 4.106006 4.775191 5.737504 0.976783 3.214964 35 H 2.843805 2.282736 6.223874 3.354094 4.114329 36 H 2.448843 7.240997 10.601792 6.040787 6.836618 37 H 4.420037 8.721541 11.356968 6.574181 7.271680 38 H 6.767747 10.798276 12.673058 7.979288 8.771279 39 H 7.118226 9.736451 9.741181 5.787642 7.420815 40 H 4.921031 7.358219 7.953884 3.610276 5.576729 41 H 6.556658 4.511047 2.589912 2.246203 3.765419 42 H 8.868538 4.503525 2.593493 5.987197 6.119064 43 H 7.362293 2.554615 4.507007 5.763258 5.446769 44 H 4.162487 2.309834 6.138825 3.358380 2.073040 45 H 3.496861 3.836474 6.765486 2.724381 2.041006 46 H 4.201144 4.647256 5.472110 2.612510 5.166272 47 H 3.456151 4.389136 6.572563 3.934682 5.952709 48 H 4.604369 3.469885 4.879960 3.352351 5.254251 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 4.411193 6.401007 0.000000 9 N 9.124552 11.197406 7.628603 0.000000 10 C 1.320716 1.357168 5.701991 9.881759 0.000000 11 C 2.201868 1.320516 5.640909 11.286650 2.084652 12 C 2.428769 3.598855 3.358612 10.019412 3.467410 13 C 3.297714 4.402943 2.962019 9.998747 4.285747 14 C 4.602433 5.887404 2.476507 10.046723 5.718983 15 C 5.731823 6.917540 3.175169 10.367461 6.771185 16 C 4.694377 6.415529 1.303933 8.889080 5.965147 17 C 6.004057 8.023152 2.305079 7.756108 7.320516 18 C 5.206882 7.336660 1.377444 6.859086 6.510301 19 C 8.191695 10.325274 6.483554 1.162217 9.035495 20 C 5.584784 7.823135 2.461156 5.390314 6.802074 21 C 6.496911 8.752199 3.729742 4.829873 7.670597 22 C 7.216681 9.465977 4.874451 3.508108 8.279270 23 C 7.137942 9.340362 5.086444 2.591353 8.103460 24 C 6.314604 8.471811 4.249110 3.509848 7.280824 25 C 5.485464 7.674099 2.868645 4.832060 6.588919 26 C 4.034412 4.366429 4.420245 11.335144 4.660555 27 C 4.410555 4.465551 5.178968 11.505388 4.782950 28 C 5.498258 5.046005 6.528869 12.819907 5.635251 29 C 6.189622 5.512978 7.202186 13.907945 6.312812 30 C 5.928405 5.428706 6.681959 13.777263 6.220106 31 C 4.919300 4.876110 5.355822 12.556713 5.444034 32 H 2.099838 2.149820 6.319217 9.571535 1.081758 33 H 3.230579 2.148101 6.138789 12.236210 3.144897 34 H 3.228732 4.998446 1.911892 8.155309 4.359841 35 H 5.081520 6.129492 3.320182 10.941508 6.139332 36 H 6.874100 8.915553 3.348766 7.711290 8.175331 37 H 6.869351 9.083121 4.069828 5.633866 8.069984 38 H 8.048679 10.279913 5.833153 3.489060 9.079984 39 H 6.573608 8.611379 4.889729 3.492725 7.415687 40 H 5.075841 7.154441 2.521923 5.646847 6.154946 41 H 4.197655 4.522402 4.922553 10.698731 4.579171 42 H 7.137878 6.239620 8.275966 14.910122 7.139348 43 H 6.724520 6.105244 7.442571 14.688849 6.991224 44 H 3.255977 3.960350 4.075446 10.952248 4.115587 45 H 2.510782 4.184308 2.745873 9.194455 3.742125 46 H 5.627259 6.938907 2.993346 9.642856 6.648177 47 H 6.629173 7.909358 3.475345 10.550873 7.731841 48 H 6.081587 6.929902 4.180984 11.329231 6.978675 11 12 13 14 15 11 C 0.000000 12 C 2.522027 0.000000 13 C 3.372022 1.552305 0.000000 14 C 4.785874 2.541988 1.563647 0.000000 15 C 5.876596 3.913851 2.558613 1.532890 0.000000 16 C 5.439618 2.963706 2.518164 1.503216 2.479560 17 C 7.203791 4.782447 4.812369 3.912521 4.669245 18 C 6.650609 4.371534 4.262012 3.668234 4.347253 19 C 10.327438 8.943346 8.915652 8.916000 9.266315 20 C 7.355094 5.346499 5.272544 4.930674 5.480532 21 C 8.347263 6.390560 6.518196 6.142100 6.769260 22 C 9.220124 7.467552 7.583559 7.340023 7.885884 23 C 9.212678 7.655071 7.616261 7.539013 7.936536 24 C 8.322538 6.809356 6.584391 6.595379 6.876947 25 C 7.350902 5.612500 5.329483 5.233734 5.566416 26 C 3.295152 2.513832 1.523370 2.534320 2.995148 27 C 3.705240 3.580204 2.531960 3.620005 3.662512 28 C 4.370552 4.720335 3.806439 4.767475 4.656708 29 C 4.684873 5.079313 4.349889 5.121827 5.096306 30 C 4.361487 4.391514 3.847880 4.420097 4.637377 31 C 3.671556 3.108026 2.561730 3.122910 3.615333 32 H 3.129339 4.453832 5.212468 6.622528 7.622070 33 H 1.081211 2.857991 3.572257 4.859633 5.895288 34 H 4.362606 2.651582 1.920665 2.477619 3.072238 35 H 4.907689 2.737951 2.167747 1.093740 2.154819 36 H 8.125943 5.742269 5.872363 4.948899 5.667876 37 H 8.597506 6.546717 6.811086 6.307484 7.044696 38 H 10.060341 8.330399 8.546320 8.271323 8.864336 39 H 8.565850 7.265002 6.925376 7.072122 7.220863 40 H 6.797476 5.123379 4.611128 4.609461 4.795613 41 H 3.987670 3.819676 2.722958 3.860248 3.814276 42 H 5.517299 6.127124 5.433714 6.172957 6.061044 43 H 5.014400 5.072574 4.697144 5.094972 5.350689 44 H 2.727256 1.091399 2.187879 2.814743 4.224660 45 H 3.301852 1.091502 2.176514 2.729013 4.172167 46 H 6.049932 4.215343 2.778114 2.167136 1.092421 47 H 6.832150 4.708342 3.510902 2.171338 1.093022 48 H 5.859300 4.237213 2.826311 2.173247 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431296 0.000000 18 C 2.227773 1.370967 0.000000 19 C 7.736162 6.607630 5.696874 0.000000 20 C 3.594764 2.534417 1.468873 4.228099 0.000000 21 C 4.719157 3.026822 2.501258 3.716314 1.402081 22 C 5.975155 4.403845 3.772209 2.451235 2.423177 23 C 6.323290 5.203554 4.267748 1.429137 2.798963 24 C 5.541297 4.941113 3.762200 2.451931 2.423338 25 C 4.158210 3.761317 2.485047 3.717645 1.401446 26 C 3.859901 6.240752 5.748315 10.280601 6.754133 27 C 4.868535 7.231559 6.546347 10.515976 7.361494 28 C 6.123220 8.524359 7.899433 11.851442 8.741753 29 C 6.573142 8.983647 8.545538 12.899944 9.538626 30 C 5.867969 8.213111 7.956964 12.718291 9.085573 31 C 4.526078 6.851111 6.603950 11.476935 7.756539 32 H 6.748105 7.914792 7.016735 8.819645 7.096018 33 H 5.720923 7.623273 7.203259 11.247462 8.056129 34 H 2.430922 4.178380 3.161190 7.093067 3.770866 35 H 2.119113 4.261880 4.330041 9.797332 5.699030 36 H 3.490227 1.080555 2.214483 6.602783 2.938363 37 H 4.824758 2.739316 2.727606 4.582173 2.162051 38 H 6.863158 5.067917 4.646722 2.672636 3.406876 39 H 6.183996 5.880486 4.632074 2.674319 3.406980 40 H 3.779585 4.031632 2.685174 4.592379 2.151224 41 H 4.885557 7.128126 6.267467 9.752206 6.896120 42 H 7.637804 10.050756 9.622486 13.918042 10.609489 43 H 6.513220 8.773922 8.658857 13.611830 9.862066 44 H 3.381663 5.140519 4.999752 9.860384 6.114535 45 H 2.548114 3.917200 3.520544 8.104308 4.460671 46 H 2.764200 4.793264 4.188919 8.578750 5.087631 47 H 2.690350 4.479758 4.397828 9.440856 5.586523 48 H 3.434427 5.703425 5.403034 10.244090 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.384608 0.000000 23 C 2.410343 1.401741 0.000000 24 C 2.788509 2.426300 1.400744 0.000000 25 C 2.414231 2.788681 2.410480 1.385677 0.000000 26 C 8.026439 9.066811 9.020681 7.912482 6.702518 27 C 8.693177 9.600287 9.354568 8.132799 7.048497 28 C 10.076273 10.983717 10.714116 9.470948 8.411049 29 C 10.836279 11.843251 11.700262 10.512218 9.371210 30 C 10.317508 11.424208 11.444056 10.350812 9.121132 31 C 8.963174 10.093624 10.174500 9.133273 7.871893 32 H 7.871456 8.311035 8.030831 7.264194 6.765821 33 H 9.076613 10.034075 10.082909 9.174746 8.123090 34 H 5.101998 5.995135 5.839807 4.721585 3.528786 35 H 6.798778 8.068231 8.397380 7.541400 6.166983 36 H 2.929527 4.249244 5.271112 5.284195 4.288129 37 H 1.085154 2.133112 3.388796 3.873422 3.402478 38 H 2.147262 1.084652 2.157867 3.408364 3.873300 39 H 3.873250 3.408680 2.157121 1.084751 2.148191 40 H 3.395967 3.872921 3.394228 2.143127 1.084264 41 H 8.245843 9.038421 8.661251 7.387135 6.403922 42 H 11.913918 12.909893 12.738183 11.529725 10.410622 43 H 11.047211 12.206027 12.309117 11.262085 9.999926 44 H 7.079224 8.234176 8.543482 7.765879 6.532259 45 H 5.402785 6.501159 6.796842 6.076469 4.887326 46 H 6.442582 7.430851 7.311766 6.156630 4.925775 47 H 6.781645 7.939005 8.096271 7.133534 5.821189 48 H 7.831452 8.935054 8.936735 7.825660 6.543097 26 27 28 29 30 26 C 0.000000 27 C 1.394949 0.000000 28 C 2.408584 1.386149 0.000000 29 C 2.826650 2.429146 1.385832 0.000000 30 C 2.444054 2.786427 2.382542 1.390802 0.000000 31 C 1.395917 2.380412 2.723604 2.395380 1.384892 32 H 5.633728 5.620550 6.446864 7.213760 7.224829 33 H 3.128055 3.629525 4.037718 4.043817 3.588835 34 H 3.193380 3.609551 4.994397 5.875549 5.631783 35 H 2.760938 4.038970 4.996187 5.051930 4.098662 36 H 7.295415 8.307978 9.595623 10.024457 9.209429 37 H 8.329915 9.137787 10.507493 11.153496 10.510231 38 H 10.045654 10.624660 12.010053 12.839927 12.374701 39 H 8.135466 8.170841 9.455073 10.589124 10.569681 40 H 5.882427 6.111698 7.452165 8.461896 8.304062 41 H 2.146488 1.082852 2.148490 3.405133 3.869203 42 H 3.910571 3.405291 2.147617 1.084131 2.164472 43 H 3.411286 3.870338 3.380551 2.164512 1.084450 44 H 2.735701 3.982931 4.920077 4.975603 4.042494 45 H 3.459351 4.486669 5.710961 6.132859 5.428212 46 H 3.318665 3.649888 4.733053 5.439216 5.222025 47 H 4.005281 4.724607 5.638663 5.960910 5.407210 48 H 2.663550 3.188910 3.927177 4.236525 3.849220 31 32 33 34 35 31 C 0.000000 32 H 6.484696 0.000000 33 H 3.095433 4.160745 0.000000 34 H 4.431041 4.991959 4.938187 0.000000 35 H 2.827309 7.117173 4.778580 3.480483 0.000000 36 H 7.849608 8.719124 8.551577 5.220600 5.205675 37 H 9.132876 8.337502 9.262289 5.631783 6.811043 38 H 11.028326 9.068655 10.878444 7.019741 8.937035 39 H 9.429257 7.309814 9.442114 5.009059 8.080363 40 H 7.113938 6.401315 7.529644 2.740518 5.625717 41 H 3.368713 5.274038 4.184250 3.169964 4.519761 42 H 3.389554 7.996838 4.811017 6.929658 6.059179 43 H 2.135518 8.016018 4.105496 6.552601 4.570407 44 H 2.799964 5.152064 2.690507 3.635954 2.563915 45 H 4.101432 4.590125 3.792818 2.548396 3.021106 46 H 4.245226 7.391991 6.222110 2.648114 3.061962 47 H 4.427790 8.578917 6.820531 3.881515 2.515767 48 H 3.065419 7.874022 5.715923 3.745791 2.475465 36 37 38 39 40 36 H 0.000000 37 H 2.309632 0.000000 38 H 4.710053 2.458131 0.000000 39 H 6.298441 4.958127 4.303453 0.000000 40 H 4.759893 4.298851 4.957551 2.473671 0.000000 41 H 8.205159 8.801559 10.084705 7.323045 5.421612 42 H 11.087636 12.236820 13.911753 11.565290 9.481245 43 H 9.721089 11.156437 13.125049 11.533390 9.224929 44 H 6.033744 7.093998 9.043176 8.279134 6.088534 45 H 4.824653 5.508442 7.321837 6.647049 4.574121 46 H 5.803611 6.876064 8.455796 6.385369 4.047867 47 H 5.369037 6.964606 8.867705 7.554394 5.165660 48 H 6.699277 8.109139 9.924179 8.092846 5.706106 41 42 43 44 45 41 H 0.000000 42 H 4.290198 0.000000 43 H 4.953184 2.523250 0.000000 44 H 4.468603 5.975237 4.521453 0.000000 45 H 4.562572 7.191680 6.078554 1.773226 0.000000 46 H 3.488810 6.395156 6.057703 4.761103 4.398443 47 H 4.892410 6.875783 5.987705 4.911355 4.819380 48 H 3.551791 5.134070 4.546861 4.414438 4.733425 46 47 48 46 H 0.000000 47 H 1.775892 0.000000 48 H 1.774525 1.771625 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306264 0.0726527 0.0656720 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.0407551936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000678 -0.000013 0.000172 Rot= 1.000000 0.000005 -0.000015 0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=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 1870. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1355 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3327 1968. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674188 A.U. after 7 cycles NFock= 7 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 -0.000029998 -0.000020576 0.000009046 2 9 -0.000018912 0.000053072 -0.000023608 3 9 0.000030047 -0.000010307 -0.000017417 4 8 0.000013998 0.000013792 0.000080736 5 7 0.000033770 0.000015009 0.000018912 6 7 0.000009340 0.000020192 0.000019978 7 7 0.000036768 0.000060006 0.000015376 8 7 -0.000109921 -0.000142254 0.000075416 9 7 0.000008869 -0.000051448 0.000027473 10 6 0.000001802 -0.000023047 -0.000027961 11 6 0.000009962 0.000036691 -0.000034745 12 6 -0.000025764 0.000047984 0.000045841 13 6 0.000039236 0.000014796 -0.000083443 14 6 -0.000084881 -0.000077267 0.000066505 15 6 -0.000026737 -0.000018889 -0.000008015 16 6 -0.000039563 -0.000012768 0.000029543 17 6 -0.000022214 0.000041145 0.000012583 18 6 -0.000017592 -0.000014879 -0.000057907 19 6 -0.000002436 0.000087810 -0.000045842 20 6 -0.000015574 0.000000078 -0.000008980 21 6 -0.000012675 0.000006538 0.000028105 22 6 -0.000016775 -0.000003103 0.000031492 23 6 -0.000004458 -0.000033856 0.000004538 24 6 0.000024217 -0.000015566 -0.000014256 25 6 0.000029769 -0.000008630 -0.000018529 26 6 -0.000029157 0.000067389 -0.000034026 27 6 -0.000002621 0.000009352 -0.000000637 28 6 -0.000004246 0.000007154 0.000003579 29 6 -0.000026587 0.000008287 0.000016254 30 6 -0.000008811 0.000012229 -0.000002709 31 6 0.000030467 -0.000074358 -0.000037068 32 1 -0.000004498 -0.000001360 -0.000000681 33 1 0.000018458 0.000011994 0.000014808 34 1 0.000233916 0.000035421 -0.000062931 35 1 0.000008314 -0.000062680 0.000023377 36 1 -0.000007234 0.000006697 -0.000001700 37 1 0.000007027 -0.000012082 0.000005706 38 1 -0.000009038 -0.000000014 -0.000001889 39 1 -0.000001195 -0.000000714 -0.000007981 40 1 -0.000003180 -0.000003464 0.000018004 41 1 -0.000001074 -0.000000842 -0.000009515 42 1 0.000003934 0.000001913 -0.000004420 43 1 0.000004267 0.000000504 0.000000874 44 1 0.000003908 0.000006692 0.000001917 45 1 -0.000001340 0.000037051 -0.000040116 46 1 -0.000021411 -0.000018586 -0.000019302 47 1 0.000002370 0.000011087 0.000002656 48 1 -0.000002543 -0.000006192 0.000010961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233916 RMS 0.000038228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491914 RMS 0.000077585 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= -8.77D-07 DEPred=-1.02D-06 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 4.56D-03 DXNew= 1.7838D-01 1.3670D-02 Trust test= 8.58D-01 RLast= 4.56D-03 DXMaxT set to 1.06D-01 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00242 0.00328 0.00475 0.00747 0.00906 Eigenvalues --- 0.01052 0.01176 0.01255 0.01556 0.01620 Eigenvalues --- 0.01716 0.01801 0.01940 0.02067 0.02079 Eigenvalues --- 0.02106 0.02142 0.02149 0.02172 0.02183 Eigenvalues --- 0.02185 0.02195 0.02211 0.02213 0.02219 Eigenvalues --- 0.02236 0.02241 0.02251 0.02261 0.02266 Eigenvalues --- 0.02269 0.02361 0.02387 0.02479 0.02513 Eigenvalues --- 0.02972 0.04105 0.04473 0.04884 0.05042 Eigenvalues --- 0.05382 0.05569 0.05617 0.05825 0.05901 Eigenvalues --- 0.06937 0.07302 0.08337 0.09565 0.12728 Eigenvalues --- 0.15161 0.15658 0.15895 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16017 0.16051 0.16184 0.16803 Eigenvalues --- 0.18687 0.19121 0.20614 0.21912 0.22024 Eigenvalues --- 0.22297 0.22851 0.22974 0.23415 0.23620 Eigenvalues --- 0.23746 0.23941 0.24567 0.24893 0.24985 Eigenvalues --- 0.24998 0.25002 0.25109 0.25369 0.25752 Eigenvalues --- 0.25958 0.27428 0.29016 0.29231 0.29872 Eigenvalues --- 0.30517 0.31725 0.33446 0.34305 0.34437 Eigenvalues --- 0.34505 0.34565 0.34590 0.34780 0.35325 Eigenvalues --- 0.35409 0.35419 0.35452 0.35482 0.35494 Eigenvalues --- 0.35640 0.35792 0.35859 0.35891 0.35996 Eigenvalues --- 0.38027 0.38931 0.41015 0.41729 0.42449 Eigenvalues --- 0.42936 0.43195 0.45164 0.45541 0.46292 Eigenvalues --- 0.46738 0.46780 0.46995 0.47132 0.47640 Eigenvalues --- 0.47741 0.48108 0.48306 0.50192 0.52323 Eigenvalues --- 0.52460 0.53752 0.54380 0.56475 0.59472 Eigenvalues --- 0.63265 0.64141 1.26404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.02104439D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77423 0.00637 0.09278 0.14425 -0.03190 RFO-DIIS coefs: 3.00000 -0.96640 -0.68511 -0.46041 -0.87381 Iteration 1 RMS(Cart)= 0.00062951 RMS(Int)= 0.00000621 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00005 0.00015 -0.00019 -0.00003 3.27941 R2 3.23829 -0.00005 0.00000 -0.00005 -0.00005 3.23825 R3 2.55756 0.00002 0.00002 -0.00001 0.00001 2.55756 R4 2.53571 0.00004 -0.00004 0.00001 -0.00003 2.53568 R5 2.64813 0.00018 0.00002 0.00005 0.00007 2.64820 R6 1.84585 -0.00011 -0.00016 0.00022 0.00006 1.84592 R7 2.54801 0.00001 0.00004 -0.00009 -0.00005 2.54797 R8 2.54192 0.00009 0.00003 0.00003 0.00007 2.54199 R9 2.72811 0.00015 -0.00002 0.00009 0.00007 2.72818 R10 2.49579 0.00001 -0.00002 0.00002 0.00000 2.49579 R11 2.56468 -0.00000 -0.00001 0.00005 0.00004 2.56471 R12 2.49541 0.00004 -0.00002 0.00000 -0.00002 2.49539 R13 2.46408 0.00002 -0.00009 0.00015 0.00006 2.46414 R14 2.60299 0.00001 -0.00002 -0.00001 -0.00003 2.60297 R15 2.19627 0.00004 -0.00001 0.00004 0.00003 2.19630 R16 2.04423 -0.00000 -0.00000 -0.00001 -0.00001 2.04422 R17 2.04319 -0.00002 0.00001 -0.00003 -0.00002 2.04317 R18 2.93343 0.00017 0.00001 0.00014 0.00015 2.93359 R19 2.06245 0.00000 0.00001 -0.00006 -0.00005 2.06240 R20 2.06264 -0.00005 0.00002 -0.00005 -0.00003 2.06261 R21 2.95486 0.00049 -0.00002 0.00033 0.00031 2.95517 R22 2.87875 0.00012 0.00004 0.00013 0.00018 2.87893 R23 2.89674 0.00003 0.00000 0.00001 0.00001 2.89675 R24 2.84067 0.00016 -0.00008 0.00007 -0.00002 2.84065 R25 2.06687 -0.00005 0.00003 -0.00010 -0.00007 2.06679 R26 2.06438 -0.00001 -0.00001 0.00001 0.00000 2.06438 R27 2.06551 -0.00001 0.00002 -0.00005 -0.00004 2.06548 R28 2.06505 -0.00001 -0.00001 0.00001 -0.00000 2.06504 R29 2.59075 0.00001 0.00002 0.00001 0.00003 2.59078 R30 2.04195 0.00000 -0.00001 0.00001 0.00001 2.04196 R31 2.77577 0.00003 0.00000 0.00002 0.00002 2.77579 R32 2.70068 -0.00002 0.00003 -0.00011 -0.00008 2.70060 R33 2.64955 0.00004 -0.00003 0.00011 0.00007 2.64962 R34 2.64835 0.00003 -0.00004 0.00012 0.00008 2.64843 R35 2.61653 0.00001 0.00002 -0.00004 -0.00002 2.61651 R36 2.05064 -0.00001 0.00001 -0.00003 -0.00002 2.05063 R37 2.64891 0.00003 -0.00004 0.00012 0.00008 2.64899 R38 2.04969 0.00000 -0.00000 0.00000 0.00000 2.04970 R39 2.64702 0.00001 -0.00002 0.00006 0.00004 2.64706 R40 2.61855 -0.00000 0.00001 -0.00003 -0.00002 2.61853 R41 2.04988 0.00000 -0.00001 0.00002 0.00001 2.04989 R42 2.04896 -0.00002 -0.00000 -0.00001 -0.00001 2.04895 R43 2.63607 0.00002 0.00001 0.00001 0.00003 2.63610 R44 2.63790 0.00003 -0.00001 0.00003 0.00002 2.63792 R45 2.61944 0.00001 -0.00001 0.00003 0.00002 2.61947 R46 2.04629 -0.00000 -0.00001 0.00002 0.00001 2.04630 R47 2.61884 0.00000 0.00000 0.00003 0.00003 2.61887 R48 2.62824 -0.00002 -0.00001 -0.00003 -0.00004 2.62820 R49 2.04871 0.00001 -0.00000 0.00002 0.00002 2.04873 R50 2.61707 0.00000 0.00001 -0.00000 0.00000 2.61707 R51 2.04931 -0.00000 -0.00000 -0.00001 -0.00001 2.04931 A1 1.56458 0.00004 -0.00008 0.00006 -0.00002 1.56456 A2 1.85634 0.00036 0.00041 -0.00002 0.00039 1.85673 A3 1.91405 -0.00004 -0.00005 0.00005 0.00000 1.91405 A4 2.10934 -0.00001 -0.00016 0.00017 0.00000 2.10935 A5 2.25911 0.00006 0.00021 -0.00019 0.00001 2.25912 A6 1.78711 0.00002 0.00003 -0.00004 -0.00001 1.78710 A7 1.78448 -0.00002 0.00003 -0.00006 -0.00003 1.78445 A8 1.96070 0.00002 -0.00005 -0.00005 -0.00010 1.96060 A9 2.01083 0.00002 -0.00003 0.00005 0.00003 2.01086 A10 2.12133 -0.00001 0.00003 -0.00007 -0.00003 2.12130 A11 2.15099 -0.00001 -0.00001 0.00001 0.00001 2.15100 A12 1.92830 0.00002 0.00002 0.00000 0.00001 1.92830 A13 2.14568 0.00001 0.00003 -0.00011 -0.00009 2.14560 A14 2.20916 -0.00003 -0.00002 0.00011 0.00008 2.20924 A15 1.96576 0.00009 -0.00003 0.00009 0.00007 1.96583 A16 1.90116 -0.00004 0.00009 -0.00002 0.00008 1.90124 A17 1.85716 -0.00003 -0.00012 0.00021 0.00008 1.85725 A18 1.92839 -0.00001 0.00000 -0.00004 -0.00004 1.92835 A19 1.91271 -0.00001 0.00003 -0.00008 -0.00005 1.91266 A20 1.89626 0.00000 0.00002 -0.00017 -0.00014 1.89612 A21 1.91838 -0.00008 -0.00003 -0.00001 -0.00005 1.91833 A22 1.92604 0.00020 -0.00004 0.00008 0.00003 1.92607 A23 1.87147 -0.00006 0.00002 0.00010 0.00013 1.87161 A24 1.90821 0.00006 -0.00000 0.00004 0.00004 1.90824 A25 1.91345 0.00002 0.00005 -0.00020 -0.00015 1.91330 A26 1.92607 -0.00014 0.00002 -0.00002 -0.00001 1.92606 A27 1.94488 -0.00007 0.00009 -0.00010 -0.00003 1.94485 A28 1.92636 0.00048 0.00002 -0.00009 -0.00008 1.92628 A29 1.88523 -0.00015 -0.00003 0.00017 0.00014 1.88537 A30 1.91124 -0.00024 -0.00005 0.00023 0.00016 1.91140 A31 1.90416 0.00008 0.00004 -0.00007 -0.00003 1.90412 A32 1.89090 -0.00010 -0.00002 -0.00014 -0.00017 1.89074 A33 1.92237 0.00005 0.00003 0.00005 0.00008 1.92244 A34 1.92755 -0.00002 -0.00001 -0.00002 -0.00003 1.92752 A35 1.93045 -0.00000 0.00000 -0.00006 -0.00006 1.93039 A36 1.89720 -0.00001 -0.00001 0.00002 0.00002 1.89722 A37 1.89537 -0.00002 0.00000 0.00003 0.00002 1.89539 A38 1.89007 0.00000 0.00001 -0.00003 -0.00003 1.89004 A39 1.98206 -0.00005 0.00010 0.00000 0.00007 1.98213 A40 2.14247 -0.00023 -0.00022 0.00035 0.00009 2.14257 A41 2.15839 0.00029 0.00022 -0.00035 -0.00016 2.15823 A42 1.92758 -0.00002 0.00003 -0.00002 0.00001 1.92759 A43 2.10724 -0.00000 0.00003 -0.00009 -0.00006 2.10718 A44 2.24810 0.00002 -0.00007 0.00011 0.00004 2.24815 A45 1.98976 0.00002 0.00004 0.00001 0.00005 1.98981 A46 2.08843 -0.00000 -0.00003 -0.00000 -0.00003 2.08840 A47 2.20489 -0.00001 -0.00001 -0.00001 -0.00001 2.20488 A48 2.11510 0.00002 0.00005 -0.00008 -0.00002 2.11507 A49 2.09307 -0.00001 -0.00003 0.00002 -0.00001 2.09306 A50 2.07502 -0.00001 -0.00002 0.00006 0.00004 2.07505 A51 2.10857 -0.00000 0.00001 -0.00003 -0.00002 2.10855 A52 2.09804 0.00001 -0.00003 0.00008 0.00005 2.09809 A53 2.07641 -0.00001 0.00002 -0.00005 -0.00002 2.07639 A54 2.09049 -0.00001 0.00003 -0.00007 -0.00005 2.09045 A55 2.10029 -0.00000 0.00003 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-1.03355 D44 1.03060 -0.00001 0.00006 -0.00005 0.00002 1.03062 D45 1.01600 -0.00001 0.00007 0.00015 0.00021 1.01622 D46 -3.13964 -0.00004 0.00003 0.00031 0.00034 -3.13930 D47 -1.07531 0.00002 -0.00000 0.00019 0.00018 -1.07513 D48 -0.01583 0.00009 -0.00071 0.00097 0.00026 -0.01557 D49 -3.14006 0.00008 -0.00072 0.00091 0.00019 -3.13988 D50 2.06620 -0.00004 -0.00071 0.00090 0.00020 2.06640 D51 -1.05803 -0.00004 -0.00072 0.00085 0.00012 -1.05791 D52 -2.11422 -0.00004 -0.00067 0.00081 0.00015 -2.11407 D53 1.04474 -0.00004 -0.00069 0.00076 0.00007 1.04481 D54 1.00313 0.00020 0.00000 -0.00001 -0.00000 1.00313 D55 3.09889 0.00020 0.00002 0.00004 0.00005 3.09895 D56 -1.09221 0.00018 0.00001 -0.00004 -0.00003 -1.09225 D57 -1.13314 -0.00020 -0.00001 0.00002 0.00001 -1.13313 D58 0.96262 -0.00020 -0.00000 0.00007 0.00006 0.96269 D59 3.05470 -0.00021 -0.00001 -0.00002 -0.00002 3.05468 D60 3.08321 0.00002 0.00004 0.00010 0.00014 3.08335 D61 -1.10421 0.00002 0.00005 0.00015 0.00019 -1.10402 D62 0.98787 0.00001 0.00004 0.00006 0.00010 0.98797 D63 2.37274 -0.00004 0.00008 -0.00079 -0.00070 2.37204 D64 -0.79502 -0.00012 0.00004 -0.00064 -0.00060 -0.79562 D65 -1.76316 0.00003 0.00013 -0.00082 -0.00069 -1.76385 D66 1.35226 -0.00005 0.00009 -0.00068 -0.00059 1.35168 D67 0.31189 -0.00007 0.00012 -0.00086 -0.00073 0.31116 D68 -2.85587 -0.00015 0.00008 -0.00071 -0.00063 -2.85650 D69 -0.01337 0.00003 0.00022 0.00001 0.00023 -0.01315 D70 -3.13969 0.00003 0.00019 -0.00010 0.00010 -3.13959 D71 3.10326 0.00000 0.00005 -0.00005 0.00001 3.10327 D72 -0.02305 0.00000 0.00003 -0.00015 -0.00012 -0.02318 D73 2.86875 0.00001 -0.00027 0.00052 0.00026 2.86901 D74 -0.27429 0.00000 -0.00030 0.00059 0.00029 -0.27400 D75 -0.28890 0.00000 -0.00024 0.00063 0.00039 -0.28851 D76 2.85124 -0.00000 -0.00028 0.00070 0.00042 2.85166 D77 3.12935 -0.00000 -0.00007 0.00010 0.00002 3.12937 D78 -0.03167 -0.00000 -0.00011 0.00021 0.00010 -0.03157 D79 -0.01081 0.00000 -0.00003 0.00003 -0.00001 -0.01082 D80 3.11136 0.00001 -0.00007 0.00014 0.00007 3.11143 D81 -3.13247 0.00000 0.00008 -0.00012 -0.00004 -3.13251 D82 0.00105 0.00000 0.00012 -0.00018 -0.00007 0.00098 D83 0.00770 -0.00000 0.00004 -0.00005 -0.00001 0.00769 D84 3.14123 -0.00000 0.00007 -0.00011 -0.00004 3.14119 D85 0.00631 0.00000 0.00002 0.00004 0.00005 0.00636 D86 3.13830 0.00000 -0.00001 0.00005 0.00004 3.13833 D87 -3.11609 -0.00000 0.00004 -0.00007 -0.00003 -3.11612 D88 0.01589 -0.00000 0.00002 -0.00006 -0.00004 0.01585 D89 3.13964 -0.00000 -0.00001 -0.00010 -0.00010 3.13954 D90 0.00141 -0.00000 0.00001 -0.00009 -0.00008 0.00133 D91 0.00761 -0.00000 0.00002 -0.00011 -0.00009 0.00753 D92 -3.13062 -0.00000 0.00004 -0.00010 -0.00006 -3.13069 D93 3.14049 0.00000 0.00001 0.00008 0.00009 3.14058 D94 0.00223 0.00000 -0.00002 0.00008 0.00006 0.00230 D95 -0.00447 0.00000 -0.00001 0.00007 0.00006 -0.00440 D96 3.14046 0.00000 -0.00003 0.00007 0.00004 3.14050 D97 -0.00016 -0.00000 -0.00002 -0.00001 -0.00002 -0.00018 D98 -3.13364 0.00000 -0.00004 0.00006 0.00001 -3.13363 D99 3.13808 -0.00000 0.00000 -0.00000 0.00000 3.13809 D100 0.00460 0.00000 -0.00003 0.00006 0.00003 0.00464 D101 -3.12526 -0.00000 0.00001 -0.00003 -0.00002 -3.12529 D102 0.01432 -0.00000 -0.00010 0.00018 0.00009 0.01441 D103 -0.00009 0.00000 0.00003 0.00003 0.00005 -0.00004 D104 3.13949 0.00001 -0.00008 0.00023 0.00016 3.13966 D105 -0.01415 0.00002 -0.00012 0.00033 0.00020 -0.01395 D106 3.12506 0.00000 0.00002 -0.00003 -0.00002 3.12504 D107 -3.13891 0.00001 -0.00016 0.00027 0.00012 -3.13879 D108 0.00030 -0.00000 -0.00002 -0.00009 -0.00010 0.00020 D109 3.14129 0.00000 -0.00001 0.00002 0.00002 3.14131 D110 -0.00009 0.00000 -0.00003 0.00003 -0.00000 -0.00010 D111 0.00172 -0.00000 0.00008 -0.00018 -0.00009 0.00163 D112 -3.13966 -0.00000 0.00006 -0.00018 -0.00011 -3.13977 D113 -3.14131 -0.00000 -0.00001 -0.00002 -0.00002 -3.14133 D114 -0.00003 -0.00000 -0.00003 -0.00002 -0.00004 -0.00006 D115 0.00008 0.00000 0.00001 -0.00002 -0.00000 0.00008 D116 3.14136 -0.00000 -0.00001 -0.00002 -0.00002 3.14134 D117 0.00012 -0.00000 -0.00000 -0.00004 -0.00004 0.00008 D118 -3.14060 -0.00000 0.00003 -0.00007 -0.00005 -3.14065 D119 -3.14115 -0.00000 0.00001 -0.00004 -0.00003 -3.14118 D120 0.00131 -0.00000 0.00004 -0.00008 -0.00004 0.00127 D121 3.13893 -0.00001 0.00014 -0.00026 -0.00012 3.13881 D122 -0.00032 0.00001 0.00000 0.00009 0.00009 -0.00023 D123 -0.00352 -0.00001 0.00011 -0.00023 -0.00011 -0.00363 D124 3.14042 0.00001 -0.00002 0.00013 0.00010 3.14052 Item Value Threshold Converged? Maximum Force 0.000492 0.000002 NO RMS Force 0.000078 0.000001 NO Maximum Displacement 0.004009 0.000006 NO RMS Displacement 0.000630 0.000004 NO Predicted change in Energy=-6.582340D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971155 7.957933 6.684006 2 9 0 -2.004034 10.814841 2.804473 3 9 0 2.375730 9.378329 -0.044206 4 8 0 1.075279 8.419220 4.465700 5 7 0 1.116603 11.184797 5.100852 6 7 0 2.110475 10.908105 5.968977 7 7 0 2.719627 12.581372 4.575231 8 7 0 -0.490864 7.383116 6.485966 9 7 0 3.772958 4.243419 11.977574 10 6 0 3.045485 11.770542 5.613657 11 6 0 1.497346 12.179076 4.278719 12 6 0 -0.111369 10.425763 5.114730 13 6 0 -0.059838 9.188975 4.177925 14 6 0 -1.357525 8.338152 4.371855 15 6 0 -1.369435 7.115965 3.446714 16 6 0 -1.479001 7.887523 5.800774 17 6 0 -2.187851 7.265167 8.041560 18 6 0 -0.865862 7.031134 7.763776 19 6 0 2.988217 4.719833 11.264837 20 6 0 0.124671 6.445165 8.676519 21 6 0 -0.112703 6.373577 10.056544 22 6 0 0.820232 5.806581 10.908165 23 6 0 2.021369 5.303624 10.389219 24 6 0 2.274012 5.377666 9.013416 25 6 0 1.331527 5.943932 8.170124 26 6 0 0.061312 9.648243 2.730397 27 6 0 1.177341 9.295876 1.971292 28 6 0 1.290604 9.733212 0.660813 29 6 0 0.325393 10.521947 0.055140 30 6 0 -0.792712 10.880808 0.800351 31 6 0 -0.903835 10.442976 2.109505 32 1 0 3.995544 11.819287 6.128636 33 1 0 0.859898 12.574661 3.500153 34 1 0 0.903258 7.984639 5.323440 35 1 0 -2.216636 8.972997 4.137162 36 1 0 -2.737696 7.051792 8.946959 37 1 0 -1.027510 6.780392 10.475075 38 1 0 0.629968 5.757944 11.974891 39 1 0 3.204218 4.989114 8.612864 40 1 0 1.522128 5.995410 7.103992 41 1 0 1.951608 8.681789 2.413994 42 1 0 0.448773 10.845180 -0.972312 43 1 0 -1.580470 11.495517 0.378931 44 1 0 -0.936857 11.082620 4.835082 45 1 0 -0.259863 10.098267 6.145280 46 1 0 -0.485586 6.499540 3.626216 47 1 0 -2.261443 6.510279 3.625938 48 1 0 -1.370688 7.426714 2.399055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914063 0.000000 3 F 8.710657 5.418568 0.000000 4 O 4.637596 4.240382 4.790649 0.000000 5 N 5.443234 3.892120 5.596459 2.837876 0.000000 6 N 5.919269 5.191529 6.210390 3.086425 1.348326 7 N 7.629425 5.345016 5.631780 4.476537 2.190065 8 N 2.553718 5.255455 7.405497 2.758223 4.353765 9 N 9.343583 12.676869 13.146967 9.007943 10.125624 10 C 7.202887 5.856835 6.179212 4.053501 2.080060 11 C 6.600830 4.036608 5.225268 3.788088 1.345161 12 C 4.090378 3.011785 5.822147 2.419832 1.443690 13 C 4.033817 2.882656 4.877933 1.401366 2.493815 14 C 2.845067 3.001441 5.875437 2.435963 3.841371 15 C 3.708702 3.807475 5.597417 2.951853 5.046974 16 C 1.735391 4.221690 7.158579 2.930780 4.254300 17 C 1.713606 6.329380 9.522151 4.976609 5.910218 18 C 2.541087 6.340864 8.773929 4.070887 5.317354 19 C 8.184341 11.560685 12.246272 7.973272 9.126523 20 C 3.980292 7.622754 9.472158 4.746741 6.019422 21 C 4.696270 8.711744 10.828019 6.070708 7.015548 22 C 6.070128 9.936245 11.624603 6.956744 7.920728 23 C 6.760123 10.203222 11.206478 6.759445 7.960755 24 C 6.292513 9.295995 9.902332 5.600869 7.097220 25 C 4.977733 7.977589 8.964411 4.462676 6.077277 26 C 5.261561 2.373203 3.623232 2.355823 3.015576 27 C 6.419485 3.622512 2.346309 2.645943 3.655935 28 C 7.589009 4.076744 1.341824 4.031142 4.674540 29 C 7.834747 3.615363 2.349811 4.943362 5.150203 30 C 6.921431 2.342683 3.606902 4.794121 4.715104 31 C 5.601367 1.353404 4.065402 3.682952 3.685190 32 H 7.984572 6.932093 6.832719 4.780560 3.122054 33 H 6.791764 3.432644 5.007671 4.271575 2.135382 34 H 4.106450 4.775729 5.737785 0.976816 3.214977 35 H 2.843601 2.283341 6.223983 3.354298 4.114759 36 H 2.448786 7.240782 10.601932 6.040722 6.835927 37 H 4.420018 8.721725 11.357226 6.574197 7.271745 38 H 6.767682 10.798460 12.673341 7.979263 8.771543 39 H 7.118259 9.736652 9.741482 5.787658 7.421513 40 H 4.921126 7.358437 7.954214 3.610418 5.577344 41 H 6.556720 4.511041 2.589941 2.246418 3.765832 42 H 8.868557 4.503476 2.593491 5.987468 6.119204 43 H 7.362233 2.554600 4.507000 5.763531 5.446769 44 H 4.161797 2.309534 6.138835 3.358397 2.073106 45 H 3.496049 3.836222 6.765678 2.724480 2.041087 46 H 4.201790 4.647877 5.472345 2.612701 5.166546 47 H 3.457046 4.389796 6.572598 3.934841 5.952956 48 H 4.604833 3.470575 4.879957 3.352439 5.254475 6 7 8 9 10 6 N 0.000000 7 N 2.261287 0.000000 8 N 4.411325 6.401565 0.000000 9 N 9.126068 11.199360 7.628607 0.000000 10 C 1.320717 1.357188 5.702297 9.883635 0.000000 11 C 2.201878 1.320505 5.641467 11.288287 2.084633 12 C 2.428782 3.598923 3.358869 10.020379 3.467432 13 C 3.297505 4.403594 2.962088 9.999169 4.285889 14 C 4.602443 5.888077 2.476421 10.046674 5.719254 15 C 5.731658 6.918428 3.174950 10.366836 6.771428 16 C 4.694310 6.415813 1.303966 8.889062 5.965217 17 C 6.003516 8.022519 2.305114 7.755928 7.319899 18 C 5.206802 7.336736 1.377430 6.859016 6.510271 19 C 8.192147 10.326024 6.483417 1.162232 9.036128 20 C 5.584983 7.823516 2.461130 5.390236 6.802346 21 C 6.497127 8.752348 3.729773 4.829730 7.670764 22 C 7.217052 9.466338 4.874451 3.507949 8.279637 23 C 7.138394 9.341072 5.086353 2.591326 8.104062 24 C 6.315149 8.472865 4.249044 3.509927 7.281647 25 C 5.485874 7.675004 2.868580 4.832081 6.589579 26 C 4.034194 4.367299 4.420407 11.335727 4.660754 27 C 4.410386 4.466948 5.179174 11.506095 4.783383 28 C 5.498106 5.047454 6.529088 12.820647 5.635688 29 C 6.189435 5.514056 7.202365 13.908632 6.313082 30 C 5.928233 5.429380 6.682154 13.777903 6.220233 31 C 4.919140 4.876682 5.355997 12.557297 5.444138 32 H 2.099816 2.149838 6.319427 9.573578 1.081754 33 H 3.230549 2.148122 6.139363 12.237736 3.144884 34 H 3.228117 4.998897 1.912295 8.155330 4.359635 35 H 5.081740 6.130169 3.320074 10.941490 6.139724 36 H 6.873448 8.914631 3.348808 7.711044 8.174514 37 H 6.869488 9.082982 4.069920 5.633670 8.069960 38 H 8.049041 10.280117 5.833160 3.488865 9.080272 39 H 6.574258 8.612764 4.889640 3.492964 7.416751 40 H 5.076316 7.155665 2.521869 5.646902 6.155799 41 H 4.197574 4.524107 4.922721 10.699463 4.579826 42 H 7.137697 6.240703 8.276154 14.910835 7.139621 43 H 6.724340 6.105641 7.442779 14.689474 6.991241 44 H 3.256134 3.960259 4.075617 10.953183 4.115636 45 H 2.511060 4.184283 2.746174 9.195572 3.742252 46 H 5.627034 6.939935 2.993143 9.642119 6.648446 47 H 6.629055 7.910145 3.475134 10.549999 7.732068 48 H 6.081359 6.930867 4.180769 11.328657 6.978903 11 12 13 14 15 11 C 0.000000 12 C 2.522099 0.000000 13 C 3.372786 1.552387 0.000000 14 C 4.786612 2.542221 1.563810 0.000000 15 C 5.877563 3.914047 2.558727 1.532895 0.000000 16 C 5.439919 2.963737 2.518222 1.503207 2.479698 17 C 7.203204 4.781995 4.812189 3.912477 4.669548 18 C 6.650690 4.371523 4.261958 3.668127 4.347161 19 C 10.328061 8.943651 8.915615 8.915768 9.265723 20 C 7.355448 5.346702 5.272560 4.930562 5.480254 21 C 8.347415 6.390754 6.518238 6.142054 6.769074 22 C 9.220451 7.467838 7.583617 7.339947 7.885580 23 C 9.213286 7.655397 7.616269 7.538830 7.936026 24 C 8.323445 6.809778 6.584444 6.595197 6.876377 25 C 7.351704 5.612859 5.329527 5.233559 5.565920 26 C 3.296151 2.513842 1.523463 2.534526 2.995426 27 C 3.706678 3.580310 2.532048 3.620150 3.662643 28 C 4.371983 4.720438 3.806568 4.767663 4.656934 29 C 4.685954 5.079317 4.350008 5.122031 5.096659 30 C 4.362214 4.391488 3.848040 4.420380 4.637876 31 C 3.672221 3.108002 2.561877 3.123195 3.615787 32 H 3.129318 4.453835 5.212479 6.622683 7.622135 33 H 1.081200 2.857968 3.573256 4.860539 5.896621 34 H 4.363219 2.651813 1.920985 2.478231 3.072756 35 H 4.908426 2.738306 2.167968 1.093700 2.154770 36 H 8.125090 5.741712 5.872152 4.948856 5.668241 37 H 8.597412 6.546857 6.811149 6.307520 7.044670 38 H 10.060534 8.330662 8.546373 8.271261 8.864064 39 H 8.567017 7.265481 6.925430 7.071896 7.220173 40 H 6.798566 5.123817 4.611220 4.609275 4.795046 41 H 3.989307 3.819855 2.722977 3.860268 3.814138 42 H 5.518343 6.127132 5.433842 6.173170 6.061412 43 H 5.014833 5.072517 4.697319 5.095302 5.351290 44 H 2.727104 1.091373 2.187901 2.814897 4.224812 45 H 3.301756 1.091484 2.176536 2.729084 4.172233 46 H 6.051025 4.215559 2.778255 2.167198 1.092423 47 H 6.832999 4.708538 3.511006 2.171308 1.093003 48 H 5.860349 4.237342 2.826352 2.173208 1.092774 16 17 18 19 20 16 C 0.000000 17 C 2.431238 0.000000 18 C 2.227716 1.370982 0.000000 19 C 7.736038 6.607566 5.696794 0.000000 20 C 3.594729 2.534431 1.468883 4.228008 0.000000 21 C 4.719151 3.026770 2.501283 3.716255 1.402120 22 C 5.975134 4.403800 3.772217 2.451203 2.423187 23 C 6.323207 5.203526 4.267709 1.429096 2.798913 24 C 5.541260 4.941193 3.762229 2.451883 2.423370 25 C 4.158177 3.761411 2.485084 3.717565 1.401489 26 C 3.860040 6.240692 5.748375 10.280694 6.754265 27 C 4.868731 7.231629 6.546496 10.516150 7.361708 28 C 6.123437 8.524455 7.899599 11.851632 8.741979 29 C 6.573305 8.983647 8.545638 12.900095 9.538796 30 C 5.868133 8.213062 7.957050 12.718432 9.085734 31 C 4.526215 6.851018 6.604006 11.477045 7.756675 32 H 6.748104 7.914143 7.016649 8.820290 7.096235 33 H 5.721238 7.622590 7.203292 11.248039 8.056429 34 H 2.431550 4.178609 3.161360 7.092687 3.770851 35 H 2.118954 4.261671 4.329868 9.797125 5.698897 36 H 3.490164 1.080558 2.214523 6.602778 2.938415 37 H 4.824797 2.739232 2.727662 4.582106 2.162106 38 H 6.863132 5.067832 4.646720 2.672675 3.406883 39 H 6.183944 5.880580 4.632099 2.674346 3.407014 40 H 3.779583 4.031782 2.685244 4.592291 2.151280 41 H 4.885716 7.128215 6.267613 9.752388 6.896333 42 H 7.637980 10.050780 9.622601 13.918207 10.609671 43 H 6.513394 8.773862 8.658944 13.611971 9.862228 44 H 3.381586 5.139984 4.999683 9.860680 6.114693 45 H 2.548013 3.916564 3.520522 8.104779 4.460964 46 H 2.764430 4.793658 4.188867 8.578065 5.087331 47 H 2.690526 4.480289 4.397800 9.440202 5.586247 48 H 3.434496 5.703658 5.402922 10.243503 6.527334 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410339 1.401785 0.000000 24 C 2.788614 2.426421 1.400766 0.000000 25 C 2.414327 2.788755 2.410447 1.385668 0.000000 26 C 8.026590 9.066984 9.020814 7.912660 6.702686 27 C 8.693408 9.600542 9.354782 8.133054 7.048746 28 C 10.076516 10.983984 10.714343 9.471212 8.411306 29 C 10.836465 11.843466 11.700445 10.512442 9.371419 30 C 10.317687 11.424416 11.444231 10.351030 9.121332 31 C 8.963333 10.093809 10.174646 9.133459 7.872062 32 H 7.871589 8.311386 8.031425 7.264992 6.766421 33 H 9.076654 10.034297 10.083462 9.175648 8.123893 34 H 5.101958 5.994996 5.839531 4.721355 3.528670 35 H 6.798721 8.068162 8.397214 7.541232 6.166805 36 H 2.929461 4.249203 5.271139 5.284348 4.288287 37 H 1.085144 2.133079 3.388787 3.873518 3.402575 38 H 2.147235 1.084652 2.157952 3.408493 3.873374 39 H 3.873360 3.408819 2.157194 1.084756 2.148178 40 H 3.396063 3.872989 3.394189 2.143090 1.084258 41 H 8.246078 9.038682 8.661471 7.387391 6.404171 42 H 11.914116 12.910120 12.738378 11.529960 10.410842 43 H 11.047389 12.206233 12.309291 11.262303 10.000126 44 H 7.079405 8.234457 8.543788 7.766251 6.532548 45 H 5.403051 6.501557 6.797326 6.077072 4.887844 46 H 6.442362 7.430487 7.311173 6.155966 4.925211 47 H 6.781480 7.938686 8.095707 7.132888 5.820637 48 H 7.831268 8.934758 8.936234 7.825101 6.542618 26 27 28 29 30 26 C 0.000000 27 C 1.394964 0.000000 28 C 2.408642 1.386162 0.000000 29 C 2.826676 2.429136 1.385848 0.000000 30 C 2.444106 2.786436 2.382573 1.390784 0.000000 31 C 1.395929 2.380386 2.723607 2.395340 1.384893 32 H 5.633795 5.620799 6.447131 7.213907 7.224871 33 H 3.129567 3.631613 4.039949 4.045670 3.590152 34 H 3.193794 3.609898 4.994761 5.875955 5.632268 35 H 2.761157 4.039100 4.996365 5.052134 4.098977 36 H 7.295317 8.308030 9.595699 10.024417 9.209319 37 H 8.330074 9.138016 10.507736 11.153681 10.510415 38 H 10.045818 10.624904 12.010311 12.840131 12.374898 39 H 8.135647 8.171102 9.455343 10.589359 10.569904 40 H 5.882645 6.112002 7.452471 8.462153 8.304306 41 H 2.146477 1.082856 2.148502 3.405135 3.869215 42 H 3.910606 3.405284 2.147615 1.084140 2.164460 43 H 3.411343 3.870343 3.380568 2.164484 1.084446 44 H 2.735595 3.982911 4.920062 4.975488 4.042347 45 H 3.459349 4.486821 5.711093 6.132848 5.428127 46 H 3.319023 3.650150 4.733402 5.439671 5.222580 47 H 4.005496 4.724685 5.638821 5.961191 5.407646 48 H 2.663757 3.188919 3.927327 4.236873 3.849763 31 32 33 34 35 31 C 0.000000 32 H 6.484718 0.000000 33 H 3.096569 4.160744 0.000000 34 H 4.431522 4.991503 4.939085 0.000000 35 H 2.827663 7.117480 4.779417 3.481070 0.000000 36 H 7.849456 8.718284 8.550583 5.220790 5.205448 37 H 9.133048 8.337449 9.262040 5.631821 6.811070 38 H 11.028505 9.068940 10.878496 7.019591 8.936986 39 H 9.429443 7.310872 9.443314 5.008782 8.080154 40 H 7.114144 6.402082 7.530787 2.740511 5.625519 41 H 3.368687 5.274479 4.186409 3.170163 4.519776 42 H 3.389530 7.996995 4.812803 6.930061 6.059389 43 H 2.135547 8.015976 4.106334 6.553117 4.570789 44 H 2.799823 5.152139 2.690084 3.636207 2.564262 45 H 4.101342 4.590281 3.792504 2.548665 3.021213 46 H 4.245707 7.392046 6.223609 2.648580 3.061958 47 H 4.428179 8.578983 6.821680 3.882085 2.515618 48 H 3.065881 7.874066 5.717455 3.746216 2.475405 36 37 38 39 40 36 H 0.000000 37 H 2.309444 0.000000 38 H 4.709945 2.458065 0.000000 39 H 6.298619 4.958228 4.303613 0.000000 40 H 4.760102 4.298959 4.957620 2.473611 0.000000 41 H 8.205249 8.801788 10.084957 7.323310 5.421916 42 H 11.087621 12.237016 13.911969 11.565535 9.481511 43 H 9.720955 11.156625 13.125246 11.533611 9.225169 44 H 6.033086 7.094145 9.043450 8.279550 6.088864 45 H 4.823907 5.508602 7.322198 6.647727 4.574720 46 H 5.804076 6.876004 8.455460 6.384568 4.047221 47 H 5.369667 6.964641 8.867429 7.553597 5.165014 48 H 6.699576 8.109105 9.923913 8.092162 5.705563 41 42 43 44 45 41 H 0.000000 42 H 4.290203 0.000000 43 H 4.953193 2.523217 0.000000 44 H 4.468656 5.975130 4.521284 0.000000 45 H 4.562840 7.191673 6.078411 1.773101 0.000000 46 H 3.488784 6.395629 6.058334 4.761263 4.398576 47 H 4.892246 6.876085 5.988269 4.911503 4.819446 48 H 3.551491 5.134440 4.547534 4.414531 4.733426 46 47 48 46 H 0.000000 47 H 1.775890 0.000000 48 H 1.774536 1.771592 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306226 0.0726439 0.0656722 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.9704543059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000988 0.000211 -0.000175 Rot= 1.000000 -0.000005 -0.000008 0.000025 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2377 2267. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2418 2239. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674243 A.U. after 7 cycles NFock= 7 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 -0.000022844 -0.000014005 -0.000000650 2 9 -0.000024718 0.000040167 -0.000019376 3 9 0.000037981 -0.000012447 -0.000022645 4 8 0.000004303 0.000015192 0.000052934 5 7 -0.000007675 0.000031022 0.000005648 6 7 0.000027449 0.000016942 0.000012340 7 7 0.000042029 0.000033487 0.000019766 8 7 -0.000159407 -0.000143889 0.000075666 9 7 0.000027303 0.000027567 0.000007429 10 6 0.000003045 -0.000007997 -0.000017878 11 6 -0.000013657 0.000006750 -0.000017611 12 6 -0.000016692 0.000004903 0.000029957 13 6 0.000011364 0.000033471 -0.000058697 14 6 -0.000027079 -0.000052517 0.000075183 15 6 -0.000017985 -0.000003862 -0.000000394 16 6 0.000021205 -0.000031925 0.000006920 17 6 -0.000019811 0.000018392 0.000017673 18 6 -0.000006646 -0.000004233 -0.000029251 19 6 -0.000039178 -0.000065841 -0.000004262 20 6 -0.000003573 -0.000000280 0.000001853 21 6 -0.000000367 -0.000007649 -0.000009693 22 6 0.000014952 -0.000004550 0.000006037 23 6 0.000011250 0.000030479 -0.000001496 24 6 0.000004642 -0.000000493 0.000010951 25 6 -0.000007037 -0.000003785 -0.000006735 26 6 -0.000010919 0.000029977 -0.000021011 27 6 -0.000002530 -0.000000295 0.000002008 28 6 -0.000033922 0.000014706 0.000025351 29 6 -0.000001456 0.000001554 -0.000005208 30 6 -0.000000643 0.000000738 0.000005185 31 6 0.000025544 -0.000056869 -0.000007227 32 1 -0.000001277 0.000001734 -0.000000604 33 1 0.000017943 0.000018221 0.000004366 34 1 0.000186791 0.000072253 -0.000111859 35 1 0.000001884 -0.000029974 -0.000001430 36 1 -0.000001547 0.000006332 -0.000001403 37 1 0.000000892 -0.000007534 0.000002930 38 1 0.000001181 -0.000001258 -0.000001996 39 1 -0.000002360 0.000001476 0.000001555 40 1 -0.000009545 0.000000322 0.000013228 41 1 0.000002705 0.000003557 -0.000008622 42 1 0.000002579 0.000001022 0.000000824 43 1 0.000000769 0.000000149 0.000004720 44 1 0.000003893 0.000026332 -0.000009609 45 1 0.000010148 0.000031941 -0.000023713 46 1 -0.000022406 -0.000013918 -0.000016144 47 1 -0.000007026 0.000001490 0.000006251 48 1 0.000000446 -0.000006855 0.000008739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186791 RMS 0.000033406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000481327 RMS 0.000072625 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -5.54D-07 DEPred=-6.58D-07 R= 8.41D-01 Trust test= 8.41D-01 RLast= 4.07D-03 DXMaxT set to 1.06D-01 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00237 0.00329 0.00377 0.00750 0.00904 Eigenvalues --- 0.00974 0.01176 0.01275 0.01552 0.01619 Eigenvalues --- 0.01801 0.01822 0.02044 0.02069 0.02078 Eigenvalues --- 0.02138 0.02147 0.02154 0.02183 0.02183 Eigenvalues --- 0.02185 0.02209 0.02213 0.02218 0.02222 Eigenvalues --- 0.02237 0.02246 0.02252 0.02265 0.02268 Eigenvalues --- 0.02289 0.02369 0.02476 0.02510 0.02843 Eigenvalues --- 0.03027 0.04175 0.04495 0.04993 0.05342 Eigenvalues --- 0.05533 0.05614 0.05722 0.05816 0.05979 Eigenvalues --- 0.06956 0.07303 0.08330 0.09603 0.12721 Eigenvalues --- 0.14476 0.15676 0.15916 0.15985 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16017 0.16062 0.16233 0.17146 Eigenvalues --- 0.18744 0.19519 0.20514 0.21985 0.22060 Eigenvalues --- 0.22354 0.22843 0.23215 0.23362 0.23627 Eigenvalues --- 0.23910 0.23942 0.24596 0.24945 0.24989 Eigenvalues --- 0.25002 0.25007 0.25057 0.25309 0.25734 Eigenvalues --- 0.26809 0.27500 0.29090 0.29254 0.30200 Eigenvalues --- 0.30713 0.32055 0.33427 0.34342 0.34451 Eigenvalues --- 0.34515 0.34584 0.34630 0.34781 0.35322 Eigenvalues --- 0.35418 0.35434 0.35454 0.35480 0.35493 Eigenvalues --- 0.35642 0.35805 0.35863 0.35897 0.36010 Eigenvalues --- 0.38184 0.39055 0.40912 0.41718 0.42445 Eigenvalues --- 0.42969 0.43197 0.45505 0.45713 0.46214 Eigenvalues --- 0.46740 0.46879 0.47019 0.47532 0.47712 Eigenvalues --- 0.47794 0.48110 0.49018 0.50570 0.52323 Eigenvalues --- 0.53141 0.54032 0.54392 0.56718 0.59453 Eigenvalues --- 0.63250 0.63974 1.26209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-9.92386518D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82822 1.37887 -0.12288 -0.97358 -1.28326 RFO-DIIS coefs: -0.01294 0.44748 0.00950 -0.10448 -0.16694 Iteration 1 RMS(Cart)= 0.01317453 RMS(Int)= 0.00001646 Iteration 2 RMS(Cart)= 0.00004324 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27941 0.00005 -0.00049 0.00033 -0.00016 3.27925 R2 3.23825 -0.00003 0.00013 -0.00026 -0.00012 3.23812 R3 2.55756 0.00002 0.00026 -0.00014 0.00012 2.55768 R4 2.53568 0.00005 -0.00064 0.00067 0.00004 2.53572 R5 2.64820 0.00009 -0.00097 0.00124 0.00026 2.64846 R6 1.84592 -0.00016 0.00048 -0.00072 -0.00024 1.84567 R7 2.54797 0.00003 -0.00028 0.00032 0.00004 2.54801 R8 2.54199 0.00006 0.00036 -0.00027 0.00009 2.54208 R9 2.72818 0.00011 -0.00050 0.00060 0.00010 2.72828 R10 2.49579 0.00001 0.00007 -0.00001 0.00006 2.49585 R11 2.56471 -0.00001 0.00005 -0.00013 -0.00009 2.56463 R12 2.49539 0.00004 -0.00039 0.00052 0.00013 2.49552 R13 2.46414 0.00000 0.00046 -0.00043 0.00002 2.46416 R14 2.60297 0.00002 0.00008 -0.00026 -0.00018 2.60279 R15 2.19630 0.00001 -0.00001 -0.00001 -0.00002 2.19628 R16 2.04422 -0.00000 -0.00000 0.00003 0.00003 2.04424 R17 2.04317 -0.00001 -0.00001 0.00004 0.00003 2.04320 R18 2.93359 0.00012 0.00043 -0.00022 0.00021 2.93379 R19 2.06240 0.00002 -0.00007 0.00014 0.00007 2.06246 R20 2.06261 -0.00003 -0.00012 0.00023 0.00011 2.06272 R21 2.95517 0.00040 0.00096 -0.00014 0.00082 2.95599 R22 2.87893 0.00005 0.00008 0.00047 0.00056 2.87948 R23 2.89675 0.00002 -0.00009 0.00018 0.00010 2.89685 R24 2.84065 0.00016 0.00080 -0.00098 -0.00018 2.84047 R25 2.06679 -0.00002 -0.00018 0.00019 0.00001 2.06680 R26 2.06438 -0.00001 0.00001 -0.00002 -0.00001 2.06437 R27 2.06548 0.00001 -0.00017 0.00022 0.00005 2.06552 R28 2.06504 -0.00001 0.00017 -0.00028 -0.00011 2.06494 R29 2.59078 -0.00001 -0.00014 0.00028 0.00014 2.59092 R30 2.04196 -0.00000 0.00004 -0.00006 -0.00002 2.04194 R31 2.77579 0.00003 -0.00000 0.00001 0.00001 2.77580 R32 2.70060 0.00001 -0.00023 0.00034 0.00011 2.70071 R33 2.64962 0.00001 0.00025 -0.00032 -0.00007 2.64955 R34 2.64843 -0.00001 0.00038 -0.00058 -0.00021 2.64822 R35 2.61651 0.00002 -0.00033 0.00041 0.00008 2.61659 R36 2.05063 -0.00000 -0.00001 0.00001 0.00000 2.05063 R37 2.64899 -0.00001 0.00041 -0.00053 -0.00012 2.64887 R38 2.04970 -0.00000 0.00008 -0.00010 -0.00001 2.04968 R39 2.64706 -0.00001 0.00013 -0.00023 -0.00010 2.64697 R40 2.61853 0.00001 -0.00024 0.00033 0.00009 2.61863 R41 2.04989 -0.00000 0.00014 -0.00017 -0.00003 2.04986 R42 2.04895 -0.00001 0.00000 -0.00004 -0.00003 2.04892 R43 2.63610 0.00001 -0.00009 0.00013 0.00004 2.63614 R44 2.63792 0.00001 0.00000 0.00009 0.00009 2.63802 R45 2.61947 -0.00000 0.00025 -0.00025 0.00000 2.61947 R46 2.04630 -0.00000 0.00007 -0.00012 -0.00005 2.04625 R47 2.61887 -0.00001 0.00019 -0.00029 -0.00011 2.61877 R48 2.62820 -0.00001 -0.00005 0.00006 0.00001 2.62821 R49 2.04873 -0.00000 0.00005 -0.00007 -0.00001 2.04872 R50 2.61707 -0.00000 -0.00011 0.00007 -0.00004 2.61702 R51 2.04931 -0.00000 0.00001 -0.00002 -0.00000 2.04930 A1 1.56456 0.00005 0.00063 -0.00072 -0.00009 1.56447 A2 1.85673 0.00026 -0.00209 0.00488 0.00279 1.85952 A3 1.91405 -0.00004 -0.00012 -0.00019 -0.00031 1.91374 A4 2.10935 -0.00000 0.00060 0.00005 0.00065 2.11000 A5 2.25912 0.00005 -0.00036 0.00008 -0.00028 2.25884 A6 1.78710 0.00003 0.00028 0.00015 0.00044 1.78754 A7 1.78445 -0.00001 0.00033 -0.00009 0.00024 1.78469 A8 1.96060 0.00005 0.00040 -0.00060 -0.00020 1.96040 A9 2.01086 0.00001 -0.00038 -0.00001 -0.00039 2.01047 A10 2.12130 -0.00000 0.00008 0.00013 0.00021 2.12151 A11 2.15100 -0.00001 0.00030 -0.00012 0.00018 2.15117 A12 1.92830 0.00001 -0.00011 0.00013 0.00002 1.92832 A13 2.14560 0.00002 -0.00041 0.00048 0.00007 2.14566 A14 2.20924 -0.00003 0.00054 -0.00062 -0.00008 2.20916 A15 1.96583 0.00007 -0.00008 0.00034 0.00026 1.96609 A16 1.90124 -0.00004 0.00041 -0.00116 -0.00075 1.90049 A17 1.85725 -0.00003 0.00068 -0.00023 0.00045 1.85770 A18 1.92835 -0.00001 -0.00063 0.00035 -0.00028 1.92807 A19 1.91266 -0.00000 0.00007 0.00021 0.00027 1.91293 A20 1.89612 0.00001 -0.00041 0.00047 0.00006 1.89617 A21 1.91833 -0.00007 0.00096 -0.00119 -0.00024 1.91810 A22 1.92607 0.00019 0.00046 0.00070 0.00116 1.92723 A23 1.87161 -0.00008 -0.00052 0.00041 -0.00010 1.87150 A24 1.90824 0.00005 0.00063 -0.00054 0.00009 1.90833 A25 1.91330 0.00003 -0.00097 0.00048 -0.00049 1.91281 A26 1.92606 -0.00013 -0.00059 0.00015 -0.00044 1.92562 A27 1.94485 -0.00006 -0.00123 0.00203 0.00080 1.94565 A28 1.92628 0.00048 0.00064 0.00136 0.00200 1.92828 A29 1.88537 -0.00016 0.00016 -0.00134 -0.00118 1.88420 A30 1.91140 -0.00025 0.00105 -0.00182 -0.00077 1.91063 A31 1.90412 0.00009 -0.00033 0.00002 -0.00032 1.90381 A32 1.89074 -0.00009 -0.00029 -0.00030 -0.00060 1.89014 A33 1.92244 0.00004 -0.00069 0.00102 0.00033 1.92277 A34 1.92752 -0.00002 0.00039 -0.00053 -0.00014 1.92738 A35 1.93039 0.00000 -0.00005 0.00010 0.00005 1.93044 A36 1.89722 -0.00001 0.00031 -0.00050 -0.00019 1.89703 A37 1.89539 -0.00001 -0.00012 0.00005 -0.00007 1.89532 A38 1.89004 0.00000 0.00017 -0.00017 0.00000 1.89004 A39 1.98213 -0.00008 -0.00068 0.00090 0.00022 1.98235 A40 2.14257 -0.00025 0.00131 -0.00147 -0.00016 2.14240 A41 2.15823 0.00033 -0.00062 0.00051 -0.00011 2.15811 A42 1.92759 -0.00003 -0.00041 0.00042 0.00001 1.92759 A43 2.10718 0.00001 0.00014 -0.00037 -0.00023 2.10695 A44 2.24815 0.00002 0.00027 -0.00008 0.00019 2.24834 A45 1.98981 0.00000 0.00003 0.00004 0.00007 1.98988 A46 2.08840 0.00001 0.00000 -0.00014 -0.00013 2.08827 A47 2.20488 -0.00001 -0.00004 0.00010 0.00006 2.20494 A48 2.11507 0.00003 -0.00026 0.00045 0.00019 2.11526 A49 2.09306 -0.00001 0.00006 -0.00012 -0.00006 2.09300 A50 2.07505 -0.00002 0.00019 -0.00033 -0.00013 2.07492 A51 2.10855 0.00001 -0.00011 0.00020 0.00008 2.10864 A52 2.09809 0.00000 0.00016 -0.00022 -0.00006 2.09803 A53 2.07639 -0.00001 -0.00005 0.00003 -0.00003 2.07636 A54 2.09045 0.00000 -0.00008 0.00015 0.00008 2.09053 A55 2.10026 -0.00000 -0.00003 0.00012 0.00008 2.10034 A56 2.09244 -0.00000 0.00011 -0.00027 -0.00016 2.09228 A57 2.09376 0.00001 -0.00011 0.00019 0.00007 2.09383 A58 2.09596 0.00000 -0.00008 0.00021 0.00013 2.09610 A59 2.09345 -0.00001 0.00019 -0.00040 -0.00021 2.09325 A60 2.09054 0.00000 -0.00009 0.00023 0.00015 2.09069 A61 2.09255 -0.00000 0.00012 -0.00027 -0.00015 2.09240 A62 2.10008 -0.00000 -0.00004 0.00004 0.00000 2.10009 A63 2.10827 0.00001 -0.00011 0.00014 0.00003 2.10830 A64 2.08252 -0.00001 0.00033 -0.00049 -0.00016 2.08236 A65 2.09237 0.00000 -0.00022 0.00035 0.00013 2.09249 A66 2.09963 -0.00005 -0.00005 -0.00011 -0.00016 2.09946 A67 2.14036 0.00008 -0.00003 0.00035 0.00033 2.14069 A68 2.04308 -0.00002 0.00009 -0.00026 -0.00017 2.04291 A69 2.09456 0.00002 0.00003 0.00009 0.00012 2.09468 A70 2.08613 -0.00000 -0.00056 0.00053 -0.00003 2.08610 A71 2.10250 -0.00002 0.00053 -0.00062 -0.00009 2.10241 A72 2.07073 -0.00000 0.00029 -0.00027 0.00002 2.07075 A73 2.07617 0.00000 0.00007 -0.00009 -0.00003 2.07614 A74 2.13629 -0.00000 -0.00036 0.00037 0.00001 2.13630 A75 2.06304 -0.00001 0.00036 -0.00043 -0.00007 2.06297 A76 2.09973 0.00000 -0.00041 0.00042 0.00001 2.09974 A77 2.12042 0.00001 0.00005 0.00001 0.00006 2.12048 A78 2.08225 0.00001 -0.00022 0.00030 0.00008 2.08234 A79 2.12003 -0.00000 0.00014 -0.00017 -0.00003 2.12000 A80 2.08090 -0.00001 0.00008 -0.00013 -0.00005 2.08085 A81 2.08298 0.00006 -0.00021 0.00045 0.00025 2.08322 A82 2.05305 -0.00006 0.00011 -0.00038 -0.00027 2.05278 A83 2.14716 -0.00000 0.00010 -0.00007 0.00003 2.14718 A84 3.14062 0.00001 -0.00314 0.00493 0.00179 3.14241 A85 3.14379 -0.00007 -0.00120 -0.00178 -0.00298 3.14081 D1 0.00033 0.00003 0.00031 0.00108 0.00139 0.00172 D2 3.11825 -0.00004 0.00054 -0.00173 -0.00119 3.11705 D3 0.00718 -0.00003 0.00037 -0.00217 -0.00180 0.00538 D4 -3.11159 -0.00000 0.00036 -0.00073 -0.00038 -3.11197 D5 1.25826 0.00001 0.00050 0.00041 0.00091 1.25917 D6 -0.84771 -0.00012 -0.00119 0.00141 0.00021 -0.84749 D7 -2.94620 -0.00003 -0.00043 0.00057 0.00014 -2.94606 D8 0.00310 -0.00001 -0.00048 0.00001 -0.00047 0.00263 D9 3.10911 0.00000 0.00261 -0.00151 0.00110 3.11020 D10 -0.00424 -0.00000 0.00060 -0.00030 0.00030 -0.00393 D11 -3.13655 0.00001 -0.00090 0.00073 -0.00017 -3.13673 D12 -3.10627 -0.00001 -0.00286 0.00140 -0.00147 -3.10774 D13 0.04460 0.00000 -0.00437 0.00242 -0.00194 0.04266 D14 -1.57483 0.00000 0.00231 -0.00004 0.00228 -1.57256 D15 2.56248 -0.00001 0.00288 0.00011 0.00299 2.56547 D16 0.52124 0.00002 0.00279 0.00027 0.00306 0.52430 D17 1.52336 0.00001 0.00609 -0.00190 0.00420 1.52756 D18 -0.62251 -0.00000 0.00666 -0.00175 0.00491 -0.61760 D19 -2.66375 0.00003 0.00657 -0.00159 0.00498 -2.65877 D20 -0.00108 0.00001 0.00023 0.00028 0.00051 -0.00057 D21 3.13316 -0.00000 0.00020 -0.00006 0.00014 3.13330 D22 -0.00134 -0.00001 0.00011 -0.00045 -0.00034 -0.00168 D23 -3.13545 -0.00000 0.00015 -0.00010 0.00004 -3.13540 D24 0.00328 0.00001 -0.00042 0.00043 0.00001 0.00329 D25 3.13518 -0.00000 0.00115 -0.00064 0.00051 3.13569 D26 -0.00780 -0.00002 -0.00092 0.00034 -0.00058 -0.00838 D27 -3.12548 0.00006 -0.00117 0.00321 0.00204 -3.12344 D28 0.01367 -0.00000 0.00123 -0.00209 -0.00086 0.01281 D29 3.14122 -0.00001 0.00086 -0.00154 -0.00068 3.14054 D30 0.91486 -0.00011 0.00106 0.00181 0.00287 0.91773 D31 3.03154 0.00012 0.00264 0.00158 0.00422 3.03576 D32 -1.13814 0.00001 0.00170 0.00173 0.00343 -1.13471 D33 3.04548 -0.00012 0.00107 0.00082 0.00189 3.04738 D34 -1.12102 0.00011 0.00265 0.00059 0.00324 -1.11778 D35 0.99249 0.00000 0.00171 0.00073 0.00245 0.99494 D36 -1.14896 -0.00011 0.00021 0.00175 0.00196 -1.14700 D37 0.96772 0.00011 0.00179 0.00152 0.00331 0.97102 D38 3.08123 0.00000 0.00085 0.00166 0.00252 3.08375 D39 -1.04923 0.00003 0.00008 0.00006 0.00014 -1.04909 D40 1.07844 0.00000 0.00102 0.00007 0.00109 1.07953 D41 -3.14058 0.00007 0.00113 -0.00032 0.00080 -3.13978 D42 3.12196 -0.00003 -0.00180 0.00144 -0.00036 3.12161 D43 -1.03355 -0.00007 -0.00086 0.00145 0.00059 -1.03296 D44 1.03062 -0.00000 -0.00075 0.00106 0.00030 1.03092 D45 1.01622 -0.00002 -0.00063 0.00110 0.00046 1.01668 D46 -3.13930 -0.00006 0.00030 0.00111 0.00141 -3.13788 D47 -1.07513 0.00001 0.00041 0.00071 0.00112 -1.07400 D48 -0.01557 0.00007 0.00048 0.00159 0.00207 -0.01350 D49 -3.13988 0.00007 -0.00007 0.00252 0.00245 -3.13742 D50 2.06640 -0.00003 0.00079 0.00067 0.00146 2.06786 D51 -1.05791 -0.00004 0.00024 0.00160 0.00184 -1.05607 D52 -2.11407 -0.00004 0.00057 0.00040 0.00098 -2.11309 D53 1.04481 -0.00004 0.00002 0.00134 0.00136 1.04617 D54 1.00313 0.00020 -0.00015 0.00106 0.00091 1.00403 D55 3.09895 0.00020 0.00005 0.00075 0.00080 3.09974 D56 -1.09225 0.00019 0.00048 0.00027 0.00075 -1.09150 D57 -1.13313 -0.00019 -0.00086 -0.00077 -0.00162 -1.13476 D58 0.96269 -0.00020 -0.00066 -0.00107 -0.00174 0.96095 D59 3.05468 -0.00020 -0.00023 -0.00155 -0.00178 3.05290 D60 3.08335 0.00001 -0.00092 0.00066 -0.00026 3.08308 D61 -1.10402 0.00001 -0.00073 0.00035 -0.00037 -1.10439 D62 0.98797 0.00000 -0.00029 -0.00013 -0.00042 0.98755 D63 2.37204 -0.00004 -0.00470 -0.00261 -0.00731 2.36473 D64 -0.79562 -0.00012 -0.00445 -0.00571 -0.01016 -0.80578 D65 -1.76385 0.00003 -0.00512 -0.00038 -0.00550 -1.76935 D66 1.35168 -0.00005 -0.00487 -0.00347 -0.00835 1.34333 D67 0.31116 -0.00006 -0.00509 -0.00158 -0.00668 0.30448 D68 -2.85650 -0.00014 -0.00484 -0.00468 -0.00952 -2.86602 D69 -0.01315 0.00002 -0.00096 0.00285 0.00189 -0.01126 D70 -3.13959 0.00003 -0.00057 0.00226 0.00169 -3.13790 D71 3.10327 -0.00000 -0.00095 0.00126 0.00031 3.10358 D72 -0.02318 0.00001 -0.00055 0.00067 0.00012 -0.02306 D73 2.86901 0.00001 0.00188 -0.00021 0.00167 2.87068 D74 -0.27400 0.00000 0.00193 -0.00051 0.00142 -0.27258 D75 -0.28851 0.00000 0.00146 0.00042 0.00188 -0.28663 D76 2.85166 -0.00000 0.00151 0.00012 0.00163 2.85329 D77 3.12937 -0.00000 0.00009 -0.00023 -0.00014 3.12923 D78 -0.03157 -0.00000 0.00012 -0.00016 -0.00004 -0.03160 D79 -0.01082 0.00000 0.00005 0.00006 0.00010 -0.01071 D80 3.11143 0.00000 0.00008 0.00013 0.00021 3.11164 D81 -3.13251 0.00000 -0.00013 0.00026 0.00013 -3.13238 D82 0.00098 0.00000 -0.00036 0.00059 0.00023 0.00121 D83 0.00769 -0.00000 -0.00009 -0.00003 -0.00011 0.00758 D84 3.14119 -0.00000 -0.00032 0.00031 -0.00001 3.14118 D85 0.00636 -0.00000 -0.00003 -0.00003 -0.00006 0.00630 D86 3.13833 0.00000 0.00014 -0.00011 0.00003 3.13836 D87 -3.11612 -0.00000 -0.00007 -0.00010 -0.00017 -3.11629 D88 0.01585 -0.00000 0.00010 -0.00018 -0.00007 0.01577 D89 3.13954 0.00000 0.00032 -0.00020 0.00012 3.13966 D90 0.00133 0.00000 0.00006 -0.00003 0.00003 0.00136 D91 0.00753 0.00000 0.00015 -0.00013 0.00003 0.00755 D92 -3.13069 -0.00000 -0.00011 0.00005 -0.00007 -3.13075 D93 3.14058 -0.00000 -0.00036 0.00024 -0.00013 3.14045 D94 0.00230 -0.00000 -0.00023 0.00010 -0.00013 0.00216 D95 -0.00440 -0.00000 -0.00010 0.00006 -0.00003 -0.00444 D96 3.14050 0.00000 0.00004 -0.00007 -0.00004 3.14047 D97 -0.00018 0.00000 0.00011 -0.00003 0.00008 -0.00010 D98 -3.13363 0.00000 0.00035 -0.00036 -0.00002 -3.13365 D99 3.13809 -0.00000 -0.00002 0.00010 0.00008 3.13817 D100 0.00464 0.00000 0.00021 -0.00023 -0.00002 0.00462 D101 -3.12529 -0.00000 -0.00013 0.00002 -0.00011 -3.12540 D102 0.01441 -0.00000 -0.00018 0.00015 -0.00004 0.01437 D103 -0.00004 0.00000 0.00039 -0.00086 -0.00047 -0.00051 D104 3.13966 0.00000 0.00034 -0.00073 -0.00039 3.13926 D105 -0.01395 0.00001 0.00056 -0.00021 0.00035 -0.01361 D106 3.12504 0.00000 -0.00019 0.00037 0.00017 3.12521 D107 -3.13879 0.00001 0.00002 0.00069 0.00072 -3.13807 D108 0.00020 -0.00000 -0.00072 0.00127 0.00054 0.00075 D109 3.14131 -0.00000 -0.00001 0.00017 0.00016 3.14147 D110 -0.00010 -0.00000 0.00026 -0.00021 0.00005 -0.00005 D111 0.00163 -0.00000 0.00005 0.00004 0.00008 0.00171 D112 -3.13977 -0.00000 0.00031 -0.00034 -0.00003 -3.13980 D113 -3.14133 -0.00000 -0.00032 0.00053 0.00021 -3.14112 D114 -0.00006 -0.00000 0.00009 -0.00020 -0.00012 -0.00018 D115 0.00008 0.00000 -0.00059 0.00091 0.00032 0.00040 D116 3.14134 -0.00000 -0.00018 0.00017 -0.00001 3.14134 D117 0.00008 -0.00000 0.00026 -0.00051 -0.00025 -0.00017 D118 -3.14065 -0.00000 0.00034 -0.00069 -0.00035 -3.14100 D119 -3.14118 0.00000 -0.00015 0.00023 0.00008 -3.14110 D120 0.00127 -0.00000 -0.00007 0.00005 -0.00002 0.00125 D121 3.13881 -0.00001 -0.00034 -0.00002 -0.00036 3.13845 D122 -0.00023 0.00000 0.00040 -0.00059 -0.00019 -0.00041 D123 -0.00363 -0.00001 -0.00041 0.00016 -0.00026 -0.00389 D124 3.14052 0.00000 0.00032 -0.00041 -0.00009 3.14044 Item Value Threshold Converged? Maximum Force 0.000481 0.000002 NO RMS Force 0.000073 0.000001 NO Maximum Displacement 0.063158 0.000006 NO RMS Displacement 0.013186 0.000004 NO Predicted change in Energy=-4.886403D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964341 7.970083 6.689339 2 9 0 -2.003018 10.812983 2.803455 3 9 0 2.376044 9.375900 -0.046124 4 8 0 1.084184 8.428505 4.468515 5 7 0 1.114336 11.198544 5.092048 6 7 0 2.114224 10.929160 5.955586 7 7 0 2.705580 12.605784 4.558682 8 7 0 -0.487280 7.381200 6.490789 9 7 0 3.761593 4.214482 11.977841 10 6 0 3.042044 11.797464 5.595622 11 6 0 1.484562 12.195263 4.267990 12 6 0 -0.109316 10.432608 5.112510 13 6 0 -0.054349 9.192979 4.179482 14 6 0 -1.349831 8.338664 4.376269 15 6 0 -1.359556 7.113510 3.454952 16 6 0 -1.472757 7.891374 5.806014 17 6 0 -2.184220 7.274729 8.047320 18 6 0 -0.863946 7.031743 7.768701 19 6 0 2.977145 4.694211 11.267026 20 6 0 0.123272 6.439232 8.680822 21 6 0 -0.114332 6.367260 10.060751 22 6 0 0.815433 5.793919 10.911656 23 6 0 2.013616 5.284709 10.392149 24 6 0 2.266425 5.359033 9.016443 25 6 0 1.327109 5.931679 8.173842 26 6 0 0.064087 9.648899 2.730363 27 6 0 1.179990 9.296760 1.970931 28 6 0 1.291018 9.730697 0.659131 29 6 0 0.323668 10.515829 0.052319 30 6 0 -0.794147 10.874833 0.797910 31 6 0 -0.903023 10.440479 2.108386 32 1 0 3.994201 11.852709 6.106079 33 1 0 0.841022 12.586241 3.492092 34 1 0 0.916944 7.994273 5.327232 35 1 0 -2.210055 8.971117 4.139187 36 1 0 -2.735048 7.065348 8.953042 37 1 0 -1.026833 6.778658 10.479840 38 1 0 0.625012 5.744997 11.978334 39 1 0 3.194373 4.965673 8.615394 40 1 0 1.517837 5.983414 7.107764 41 1 0 1.955947 8.685415 2.414403 42 1 0 0.445335 10.836469 -0.976142 43 1 0 -1.583408 11.487110 0.375769 44 1 0 -0.938860 11.084373 4.832811 45 1 0 -0.253304 10.107988 6.144670 46 1 0 -0.474692 6.499033 3.636103 47 1 0 -2.250463 6.506793 3.636310 48 1 0 -1.361580 7.420884 2.406358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909819 0.000000 3 F 8.709908 5.418624 0.000000 4 O 4.640341 4.241342 4.790451 0.000000 5 N 5.441498 3.886414 5.595958 2.839510 0.000000 6 N 5.923374 5.186628 6.204973 3.086363 1.348348 7 N 7.627413 5.335339 5.634268 4.481820 2.190174 8 N 2.553828 5.260327 7.410040 2.766937 4.369641 9 N 9.344035 12.686226 13.158104 9.017565 10.158702 10 C 7.205673 5.849619 6.175502 4.056288 2.080469 11 C 6.596046 4.027254 5.230213 3.793281 1.345210 12 C 4.086758 3.010403 5.822812 2.419834 1.443745 13 C 4.032730 2.883605 4.878116 1.401506 2.494172 14 C 2.844783 3.003773 5.874995 2.437419 3.842313 15 C 3.710837 3.811115 5.597379 2.954385 5.048537 16 C 1.735305 4.222835 7.159930 2.935193 4.259127 17 C 1.713540 6.328523 9.524430 4.982119 5.916960 18 C 2.541095 6.344205 8.778615 4.078894 5.332944 19 C 8.184608 11.570369 12.258340 7.984234 9.160063 20 C 3.980309 7.628516 9.479377 4.756479 6.042562 21 C 4.696596 8.717794 10.835258 6.079332 7.038390 22 C 6.070449 9.943722 11.633531 6.966157 7.947776 23 C 6.760332 10.211926 11.217252 6.770283 7.992072 24 C 6.292370 9.304566 9.913494 5.612753 7.129381 25 C 4.977488 7.984857 8.973893 4.474662 6.105947 26 C 5.259590 2.373469 3.623335 2.356084 3.013632 27 C 6.418639 3.622647 2.346341 2.645935 3.655471 28 C 7.587572 4.076781 1.341844 4.031115 4.672959 29 C 7.832105 3.615317 2.349761 4.943490 5.146856 30 C 6.917821 2.342521 3.606841 4.794371 4.710278 31 C 5.597948 1.353466 4.065405 3.683374 3.680576 32 H 7.989761 6.924954 6.826611 4.782780 3.122469 33 H 6.783221 3.421582 5.018122 4.277768 2.135477 34 H 4.113429 4.779200 5.736795 0.976689 3.218948 35 H 2.841530 2.284626 6.221975 3.354832 4.113508 36 H 2.448566 7.238651 10.604098 6.046132 6.841662 37 H 4.420558 8.726718 11.363149 6.581369 7.290287 38 H 6.768156 10.805991 12.682159 7.988081 8.797815 39 H 7.118000 9.745899 9.754058 5.800061 7.455816 40 H 4.920555 7.365340 7.963892 3.623832 5.605666 41 H 6.557135 4.511242 2.589873 2.246186 3.767480 42 H 8.865758 4.503369 2.593421 5.987547 6.115685 43 H 7.357827 2.554247 4.506935 5.763826 5.440991 44 H 4.153080 2.307459 6.140967 3.358431 2.072644 45 H 3.495286 3.836956 6.765748 2.723790 2.041510 46 H 4.205305 4.651801 5.473742 2.616462 5.170125 47 H 3.460033 4.392967 6.572416 3.937692 5.954290 48 H 4.605908 3.474977 4.879199 3.354036 5.254884 6 7 8 9 10 6 N 0.000000 7 N 2.260997 0.000000 8 N 4.431963 6.420566 0.000000 9 N 9.168876 11.250468 7.628156 0.000000 10 C 1.320748 1.357141 5.723709 9.937409 0.000000 11 C 2.201698 1.320573 5.657226 11.327822 2.084850 12 C 2.429294 3.599035 3.369511 10.039014 3.468039 13 C 3.297208 4.405478 2.968520 10.008059 4.286776 14 C 4.604845 5.889647 2.476273 10.045867 5.721773 15 C 5.734066 6.921605 3.169989 10.357131 6.774657 16 C 4.702866 6.421837 1.303978 8.888723 5.973712 17 C 6.017211 8.031244 2.305152 7.756726 7.333470 18 C 5.229411 7.356335 1.377336 6.859259 6.533844 19 C 8.235934 10.376348 6.483408 1.162221 9.089843 20 C 5.616962 7.854089 2.460959 5.390475 6.837276 21 C 6.529148 8.783157 3.729851 4.830371 7.706310 22 C 7.253978 9.504443 4.874483 3.508736 8.322294 23 C 7.180045 9.386495 5.086291 2.591376 8.153547 24 C 6.357541 8.519383 4.248644 3.509330 7.331917 25 C 5.524041 7.714482 2.868063 4.831758 6.632922 26 C 4.030409 4.366165 4.425751 11.345496 4.657711 27 C 4.406246 4.469174 5.184427 11.516617 4.781125 28 C 5.492397 5.047138 6.533814 12.831428 5.630858 29 C 6.182678 5.508967 7.206763 13.919209 6.305582 30 C 5.921418 5.421040 6.686443 13.787889 6.211735 31 C 4.913607 4.869754 5.360736 12.566934 5.437442 32 H 2.099977 2.149908 6.342403 9.637127 1.081768 33 H 3.230443 2.148156 6.152156 12.272898 3.145076 34 H 3.231389 5.005588 1.923947 8.161461 4.364900 35 H 5.082580 6.127824 3.320515 10.942150 6.139542 36 H 6.886888 8.922290 3.348867 7.712534 8.187795 37 H 6.896505 9.107492 4.070221 5.634539 8.099368 38 H 8.084973 10.317480 5.833310 3.490074 9.122139 39 H 6.618495 8.664129 4.889099 3.491715 7.470984 40 H 5.113081 7.194743 2.520904 5.646345 6.197819 41 H 4.195166 4.530912 4.928211 10.710226 4.580896 42 H 7.130403 6.234858 8.280322 14.921594 7.131234 43 H 6.717005 6.094555 7.446709 14.699259 6.981260 44 H 3.256691 3.958760 4.082440 10.970010 4.115577 45 H 2.513019 4.184416 2.758608 9.212964 3.743675 46 H 5.631032 6.946775 2.987911 9.630674 6.654362 47 H 6.632260 7.912700 3.467197 10.534735 7.735680 48 H 6.081631 6.932349 4.177147 11.319947 6.979811 11 12 13 14 15 11 C 0.000000 12 C 2.522026 0.000000 13 C 3.374877 1.552495 0.000000 14 C 4.787365 2.542741 1.564242 0.000000 15 C 5.879988 3.914973 2.559825 1.532946 0.000000 16 C 5.443777 2.966106 2.520250 1.503113 2.478988 17 C 7.207978 4.784405 4.814167 3.912133 4.668609 18 C 6.665763 4.380719 4.267186 3.667795 4.342896 19 C 10.367260 8.962896 8.925365 8.915565 9.256807 20 C 7.379573 5.360410 5.279842 4.930219 5.473861 21 C 8.371270 6.404074 6.525152 6.142168 6.763435 22 C 9.250040 7.483495 7.591594 7.339986 7.878727 23 C 9.248837 7.673480 7.625502 7.538583 7.927641 24 C 8.360213 6.828323 6.594037 6.594447 6.867031 25 C 7.383289 5.629692 5.338484 5.232700 5.557231 26 C 3.296364 2.513740 1.523757 2.534735 2.996663 27 C 3.710872 3.580779 2.532205 3.619889 3.663085 28 C 4.374404 4.720826 3.806839 4.767489 4.657449 29 C 4.684022 5.079363 4.350438 5.122225 5.097738 30 C 4.356318 4.390937 3.848502 4.421039 4.639732 31 C 3.666568 3.107216 2.562410 3.124189 3.618064 32 H 3.129569 4.454516 5.213127 6.625665 7.625693 33 H 1.081215 2.857801 3.576090 4.860402 5.898704 34 H 4.369497 2.654202 1.922923 2.482178 3.076301 35 H 4.905293 2.737958 2.167467 1.093704 2.154584 36 H 8.128398 5.743048 5.873656 4.948436 5.667742 37 H 8.615904 6.557547 6.816830 6.308053 7.040730 38 H 10.089310 8.345806 8.554075 8.271548 8.857730 39 H 8.607575 7.285049 6.935533 7.070859 7.209829 40 H 6.830263 5.140427 4.620379 4.607797 4.785347 41 H 3.997127 3.820703 2.722942 3.859705 3.813947 42 H 5.516089 6.127187 5.434263 6.173326 6.062397 43 H 5.006327 5.071650 4.697797 5.096201 5.353490 44 H 2.725082 1.091409 2.187824 2.813582 4.224126 45 H 3.301337 1.091542 2.176876 2.731322 4.174360 46 H 6.056815 4.217380 2.780161 2.167477 1.092420 47 H 6.834335 4.709109 3.511915 2.171274 1.093028 48 H 5.861817 4.238149 2.827215 2.173248 1.092718 16 17 18 19 20 16 C 0.000000 17 C 2.431026 0.000000 18 C 2.227500 1.371056 0.000000 19 C 7.736028 6.607969 5.697044 0.000000 20 C 3.594516 2.534541 1.468888 4.228255 0.000000 21 C 4.719219 3.026853 2.501390 3.716372 1.402084 22 C 5.975175 4.403991 3.772359 2.451253 2.423249 23 C 6.323143 5.203866 4.267900 1.429156 2.799100 24 C 5.540857 4.941390 3.762186 2.451986 2.423341 25 C 4.157675 3.761545 2.484955 3.717759 1.401379 26 C 3.861399 6.241922 5.752877 10.291232 6.761170 27 C 4.870322 7.233880 6.551497 10.527612 7.369177 28 C 6.124701 8.526101 7.904062 11.863248 8.748994 29 C 6.574185 8.984112 8.549376 12.911306 9.545149 30 C 5.868785 8.212612 7.960285 12.728909 9.091563 31 C 4.527139 6.850867 6.607584 11.487210 7.762743 32 H 6.757946 7.930901 7.043267 8.883348 7.135764 33 H 5.722724 7.623276 7.214481 11.282586 8.076125 34 H 2.439363 4.187343 3.171562 7.100422 3.780825 35 H 2.118434 4.260505 4.329729 9.798217 5.699237 36 H 3.489912 1.080548 2.214682 6.603480 2.938727 37 H 4.825105 2.739121 2.727794 4.582184 2.162039 38 H 6.863316 5.068011 4.646905 2.672571 3.406947 39 H 6.183401 5.880792 4.632007 2.674329 3.406952 40 H 3.778693 4.031810 2.684906 4.592503 2.151069 41 H 4.887692 7.131674 6.273351 9.764297 6.904495 42 H 7.638737 10.051041 9.626133 13.929557 10.615855 43 H 6.513764 8.772561 8.661603 13.622100 9.867509 44 H 3.380446 5.137838 5.004885 9.877671 6.124758 45 H 2.552475 3.921208 3.531804 8.123012 4.475897 46 H 2.764645 4.794062 4.184933 8.567587 5.080387 47 H 2.688775 4.477849 4.390292 9.425559 5.575508 48 H 3.433858 5.702504 5.399425 10.235757 6.522065 21 22 23 24 25 21 C 0.000000 22 C 1.384638 0.000000 23 C 2.410374 1.401722 0.000000 24 C 2.788388 2.426178 1.400715 0.000000 25 C 2.414106 2.788623 2.410549 1.385718 0.000000 26 C 8.033403 9.075183 9.030491 7.922629 6.711513 27 C 8.700714 9.609338 9.365276 8.144033 7.058436 28 C 10.083560 10.992665 10.724765 9.481958 8.420494 29 C 10.843024 11.851729 11.710364 10.522470 9.379790 30 C 10.323787 11.432161 11.453490 10.360281 9.129012 31 C 8.969574 10.101544 10.183785 9.142634 7.879881 32 H 7.912624 8.361045 8.088989 7.322790 6.815249 33 H 9.095917 10.059137 10.114254 9.207755 8.150966 34 H 5.110470 6.003138 5.847890 4.730314 3.539169 35 H 6.799783 8.069356 8.398126 7.541462 6.166697 36 H 2.929590 4.249543 5.271765 5.284909 4.288761 37 H 1.085145 2.133101 3.388790 3.873295 3.402358 38 H 2.147316 1.084645 2.157793 3.408226 3.873235 39 H 3.873117 3.408544 2.157042 1.084740 2.148212 40 H 3.395799 3.872839 3.394285 2.143197 1.084241 41 H 8.253880 9.047919 8.672517 7.399199 6.414798 42 H 11.920573 12.918361 12.748317 11.539950 10.419055 43 H 11.053050 12.213590 12.318126 11.271016 10.007191 44 H 7.089595 8.247352 8.559174 7.781784 6.545790 45 H 5.417384 6.517481 6.814986 6.094973 4.904774 46 H 6.436096 7.422620 7.301398 6.145030 4.915227 47 H 6.771704 7.927079 8.081907 7.117968 5.806804 48 H 7.826588 8.928970 8.929056 7.817089 6.535339 26 27 28 29 30 26 C 0.000000 27 C 1.394984 0.000000 28 C 2.408746 1.386163 0.000000 29 C 2.826813 2.429092 1.385792 0.000000 30 C 2.444147 2.786307 2.382482 1.390791 0.000000 31 C 1.395978 2.380321 2.723591 2.395383 1.384870 32 H 5.630100 5.617127 6.440448 7.204726 7.215343 33 H 3.132385 3.639989 4.047505 4.048000 3.586267 34 H 3.195133 3.609767 4.994623 5.876642 5.633845 35 H 2.759690 4.037299 4.994523 5.050582 4.097934 36 H 7.296000 8.310030 9.596992 10.024193 9.207902 37 H 8.335633 9.143984 10.513481 11.159009 10.515349 38 H 10.053858 10.633492 12.018890 12.848404 12.382694 39 H 8.146464 8.183211 9.467329 10.600539 10.580147 40 H 5.891587 6.122046 7.461798 8.470426 8.311769 41 H 2.146455 1.082829 2.148423 3.405024 3.869058 42 H 3.910736 3.405240 2.147564 1.084134 2.164497 43 H 3.411359 3.870212 3.380475 2.164474 1.084444 44 H 2.736197 3.984400 4.921829 4.976979 4.042929 45 H 3.459622 4.486928 5.711254 6.133186 5.428480 46 H 3.321491 3.652129 4.735372 5.442016 5.225420 47 H 4.006334 4.724977 5.639081 5.961838 5.408987 48 H 2.664874 3.188743 3.927380 4.237952 3.852122 31 32 33 34 35 31 C 0.000000 32 H 6.477557 0.000000 33 H 3.092026 4.160954 0.000000 34 H 4.433641 4.996363 4.945672 0.000000 35 H 2.826926 7.117936 4.774611 3.484795 0.000000 36 H 7.848385 8.735377 8.549298 5.229383 5.203919 37 H 9.138135 8.371771 9.276072 5.639624 6.812545 38 H 11.036228 9.118057 10.902549 7.027207 8.938550 39 H 9.439455 7.373442 9.479427 5.017082 8.080090 40 H 7.121781 6.448594 7.558338 2.752257 5.624588 41 H 3.368620 5.273964 4.197727 3.168876 4.517972 42 H 3.389571 7.986554 4.814913 6.930586 6.057824 43 H 2.135491 8.004988 4.098465 6.555048 4.570144 44 H 2.799710 5.152344 2.687213 3.638294 2.561816 45 H 4.101740 4.592041 3.791497 2.550584 3.023790 46 H 4.248810 7.398219 6.229442 2.651851 3.061989 47 H 4.429902 8.583380 6.821859 3.886422 2.515436 48 H 3.068716 7.874858 5.719369 3.748593 2.475042 36 37 38 39 40 36 H 0.000000 37 H 2.308961 0.000000 38 H 4.710172 2.458156 0.000000 39 H 6.299260 4.957989 4.303293 0.000000 40 H 4.760532 4.298681 4.957463 2.473766 0.000000 41 H 8.208767 8.808176 10.093871 7.336380 5.433266 42 H 11.087150 12.242248 13.920267 11.576745 9.489570 43 H 9.718429 11.161162 13.132726 11.543299 9.231909 44 H 6.029524 7.101821 9.056111 8.296388 6.101685 45 H 4.827387 5.520551 7.337491 6.665911 4.590926 46 H 5.805150 6.871666 8.448121 6.372329 4.035897 47 H 5.367910 6.957376 8.856526 7.537411 5.150243 48 H 6.698649 8.105900 9.918562 8.083124 5.697419 41 42 43 44 45 41 H 0.000000 42 H 4.290079 0.000000 43 H 4.953035 2.523251 0.000000 44 H 4.470302 5.976737 4.521378 0.000000 45 H 4.562827 7.191992 6.078764 1.773214 0.000000 46 H 3.490104 6.397860 6.061348 4.761608 4.400736 47 H 4.892171 6.876637 5.989962 4.909803 4.821734 48 H 3.550364 5.135413 4.550461 4.414467 4.735375 46 47 48 46 H 0.000000 47 H 1.775787 0.000000 48 H 1.774444 1.771569 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307088 0.0723917 0.0655783 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.7388281664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.013472 0.003685 -0.003604 Rot= 1.000000 -0.000102 -0.000113 0.000338 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1281 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2123 320. Error on total polarization charges = 0.00856 SCF Done: E(RPBE1PBE) = -1793.74674422 A.U. after 9 cycles NFock= 9 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 -0.000026998 0.000129414 0.000078046 2 9 -0.000001970 -0.000019109 -0.000013454 3 9 0.000024729 -0.000009009 -0.000001803 4 8 -0.000054985 -0.000150564 0.000171604 5 7 0.000161874 0.000140346 0.000051164 6 7 0.000022801 -0.000165768 0.000115799 7 7 0.000000007 0.000063747 -0.000108236 8 7 0.000002547 0.000037926 -0.000084954 9 7 -0.000046944 -0.000068554 0.000065035 10 6 -0.000241224 -0.000024230 -0.000049695 11 6 0.000093907 0.000020879 -0.000014473 12 6 -0.000036035 -0.000052228 0.000017168 13 6 -0.000072386 0.000006212 0.000118058 14 6 -0.000056480 0.000054378 -0.000004631 15 6 0.000063089 0.000055793 -0.000018401 16 6 0.000290788 -0.000134209 -0.000068998 17 6 -0.000049460 -0.000135901 0.000004796 18 6 -0.000030038 0.000125739 0.000026084 19 6 0.000097993 0.000127787 -0.000147021 20 6 -0.000059756 0.000027274 0.000043424 21 6 -0.000005615 -0.000002606 0.000060056 22 6 -0.000053604 0.000015962 0.000016592 23 6 -0.000057090 -0.000049096 0.000059869 24 6 0.000032742 -0.000017373 -0.000049839 25 6 0.000095985 -0.000035415 -0.000008955 26 6 0.000050233 -0.000037624 0.000060961 27 6 -0.000020860 -0.000017605 -0.000000267 28 6 -0.000002154 -0.000019910 0.000022774 29 6 -0.000029837 0.000039349 0.000002918 30 6 0.000023699 -0.000000595 -0.000030219 31 6 -0.000025930 -0.000081574 0.000040222 32 1 -0.000020475 -0.000006105 -0.000003894 33 1 0.000025272 0.000030523 0.000023621 34 1 -0.000107508 0.000197899 -0.000320927 35 1 -0.000010535 -0.000019179 -0.000036245 36 1 0.000004081 -0.000012404 0.000012596 37 1 0.000005188 -0.000010100 0.000009012 38 1 -0.000022523 0.000006132 0.000002831 39 1 0.000005134 -0.000005906 -0.000017379 40 1 0.000001118 0.000006623 -0.000003376 41 1 0.000016853 -0.000007492 -0.000005809 42 1 -0.000002913 0.000001595 -0.000003476 43 1 -0.000001476 -0.000000825 0.000007794 44 1 0.000003627 -0.000011958 0.000031936 45 1 0.000010849 -0.000015322 -0.000032980 46 1 -0.000006554 -0.000003569 0.000012170 47 1 0.000006649 0.000022103 0.000006566 48 1 0.000004190 0.000004548 -0.000036061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320927 RMS 0.000071221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351670 RMS 0.000055367 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= -1.78D-06 DEPred=-4.89D-06 R= 3.65D-01 Trust test= 3.65D-01 RLast= 2.59D-02 DXMaxT set to 1.06D-01 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00245 0.00282 0.00334 0.00755 0.00934 Eigenvalues --- 0.00966 0.01174 0.01285 0.01572 0.01641 Eigenvalues --- 0.01800 0.01836 0.02033 0.02066 0.02078 Eigenvalues --- 0.02139 0.02148 0.02152 0.02183 0.02183 Eigenvalues --- 0.02196 0.02207 0.02213 0.02219 0.02235 Eigenvalues --- 0.02239 0.02248 0.02254 0.02265 0.02269 Eigenvalues --- 0.02337 0.02408 0.02477 0.02520 0.02983 Eigenvalues --- 0.03118 0.04490 0.04593 0.04998 0.05375 Eigenvalues --- 0.05530 0.05622 0.05746 0.05834 0.05991 Eigenvalues --- 0.06938 0.08000 0.08336 0.09603 0.12720 Eigenvalues --- 0.15035 0.15691 0.15931 0.15986 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16020 0.16128 0.16606 0.18157 Eigenvalues --- 0.18932 0.19560 0.20643 0.21995 0.22052 Eigenvalues --- 0.22364 0.22836 0.23252 0.23348 0.23649 Eigenvalues --- 0.23886 0.24294 0.24589 0.24938 0.24986 Eigenvalues --- 0.25006 0.25023 0.25154 0.25383 0.25860 Eigenvalues --- 0.27228 0.27506 0.29197 0.29995 0.30285 Eigenvalues --- 0.31173 0.32873 0.33597 0.34359 0.34458 Eigenvalues --- 0.34520 0.34590 0.34635 0.34793 0.35323 Eigenvalues --- 0.35418 0.35431 0.35453 0.35481 0.35494 Eigenvalues --- 0.35663 0.35819 0.35864 0.35947 0.36106 Eigenvalues --- 0.38623 0.39087 0.40918 0.41715 0.42443 Eigenvalues --- 0.42950 0.43203 0.45474 0.45750 0.46142 Eigenvalues --- 0.46754 0.46862 0.47013 0.47523 0.47716 Eigenvalues --- 0.47927 0.48112 0.48995 0.50637 0.52309 Eigenvalues --- 0.53068 0.54302 0.55116 0.57794 0.59502 Eigenvalues --- 0.63534 0.64182 1.26246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.98135079D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66754 1.22342 -0.70944 -0.36508 -0.02536 RFO-DIIS coefs: 0.39616 -0.09820 -0.05642 -0.02093 -0.01169 Iteration 1 RMS(Cart)= 0.00349005 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27925 0.00010 0.00002 0.00022 0.00025 3.27950 R2 3.23812 0.00000 0.00001 0.00002 0.00003 3.23815 R3 2.55768 -0.00001 0.00000 -0.00001 -0.00001 2.55767 R4 2.53572 0.00002 -0.00006 0.00007 0.00000 2.53572 R5 2.64846 -0.00019 0.00011 -0.00037 -0.00025 2.64821 R6 1.84567 -0.00035 0.00009 -0.00047 -0.00038 1.84529 R7 2.54801 -0.00005 -0.00008 0.00009 0.00001 2.54802 R8 2.54208 0.00007 0.00009 -0.00004 0.00005 2.54212 R9 2.72828 0.00007 -0.00000 0.00006 0.00005 2.72834 R10 2.49585 -0.00005 -0.00002 -0.00003 -0.00005 2.49581 R11 2.56463 0.00005 0.00002 0.00000 0.00002 2.56465 R12 2.49552 -0.00013 -0.00012 0.00004 -0.00008 2.49544 R13 2.46416 -0.00006 -0.00002 -0.00006 -0.00008 2.46408 R14 2.60279 0.00008 -0.00005 0.00017 0.00012 2.60290 R15 2.19628 0.00004 0.00001 -0.00000 0.00000 2.19628 R16 2.04424 -0.00002 -0.00003 0.00001 -0.00002 2.04423 R17 2.04320 -0.00002 -0.00002 -0.00001 -0.00002 2.04318 R18 2.93379 -0.00000 0.00004 -0.00006 -0.00002 2.93377 R19 2.06246 -0.00002 -0.00003 0.00003 0.00000 2.06247 R20 2.06272 -0.00003 -0.00001 -0.00004 -0.00005 2.06267 R21 2.95599 -0.00023 -0.00000 -0.00039 -0.00039 2.95560 R22 2.87948 -0.00012 0.00008 -0.00033 -0.00025 2.87924 R23 2.89685 -0.00004 0.00002 -0.00009 -0.00007 2.89678 R24 2.84047 -0.00002 -0.00016 0.00025 0.00009 2.84057 R25 2.06680 0.00000 -0.00002 0.00002 0.00001 2.06681 R26 2.06437 -0.00000 -0.00000 -0.00000 -0.00000 2.06437 R27 2.06552 -0.00002 -0.00001 -0.00001 -0.00002 2.06550 R28 2.06494 0.00004 -0.00001 0.00007 0.00006 2.06500 R29 2.59092 -0.00001 0.00003 -0.00006 -0.00004 2.59088 R30 2.04194 0.00001 -0.00001 0.00003 0.00002 2.04196 R31 2.77580 0.00002 0.00001 0.00000 0.00001 2.77581 R32 2.70071 -0.00004 -0.00003 -0.00001 -0.00004 2.70067 R33 2.64955 0.00005 0.00001 0.00004 0.00005 2.64960 R34 2.64822 0.00009 0.00002 0.00009 0.00011 2.64833 R35 2.61659 -0.00003 0.00001 -0.00006 -0.00005 2.61654 R36 2.05063 -0.00000 -0.00000 0.00001 0.00000 2.05063 R37 2.64887 0.00007 0.00001 0.00006 0.00008 2.64895 R38 2.04968 0.00001 -0.00000 0.00002 0.00002 2.04970 R39 2.64697 0.00004 0.00001 0.00004 0.00005 2.64701 R40 2.61863 -0.00004 0.00000 -0.00006 -0.00006 2.61857 R41 2.04986 0.00001 -0.00000 0.00003 0.00003 2.04989 R42 2.04892 0.00000 -0.00000 0.00001 0.00001 2.04893 R43 2.63614 0.00000 0.00000 -0.00001 -0.00001 2.63613 R44 2.63802 -0.00005 0.00002 -0.00008 -0.00006 2.63795 R45 2.61947 -0.00001 0.00000 -0.00001 -0.00000 2.61946 R46 2.04625 0.00001 0.00000 0.00002 0.00002 2.04627 R47 2.61877 0.00004 0.00002 0.00002 0.00004 2.61881 R48 2.62821 -0.00002 -0.00002 0.00001 -0.00001 2.62820 R49 2.04872 0.00000 0.00001 -0.00001 0.00000 2.04872 R50 2.61702 0.00002 0.00001 0.00001 0.00001 2.61704 R51 2.04930 -0.00000 -0.00000 0.00000 -0.00000 2.04930 A1 1.56447 0.00002 -0.00016 0.00026 0.00010 1.56457 A2 1.85952 -0.00031 0.00043 -0.00157 -0.00114 1.85838 A3 1.91374 0.00009 0.00012 0.00002 0.00014 1.91388 A4 2.11000 -0.00016 -0.00024 -0.00014 -0.00038 2.10961 A5 2.25884 0.00007 0.00012 0.00010 0.00022 2.25906 A6 1.78754 -0.00016 -0.00026 0.00002 -0.00025 1.78729 A7 1.78469 -0.00010 -0.00021 0.00008 -0.00013 1.78456 A8 1.96040 -0.00002 -0.00010 0.00014 0.00004 1.96044 A9 2.01047 0.00017 0.00030 -0.00006 0.00025 2.01072 A10 2.12151 -0.00009 -0.00016 0.00002 -0.00014 2.12137 A11 2.15117 -0.00008 -0.00014 0.00003 -0.00011 2.15106 A12 1.92832 -0.00000 0.00005 -0.00007 -0.00001 1.92831 A13 2.14566 0.00003 -0.00002 0.00013 0.00011 2.14577 A14 2.20916 -0.00003 -0.00003 -0.00007 -0.00010 2.20907 A15 1.96609 0.00004 0.00011 -0.00007 0.00004 1.96613 A16 1.90049 0.00001 0.00025 0.00008 0.00033 1.90082 A17 1.85770 -0.00002 -0.00020 -0.00009 -0.00029 1.85740 A18 1.92807 0.00002 0.00005 0.00017 0.00021 1.92829 A19 1.91293 -0.00005 -0.00018 -0.00010 -0.00027 1.91266 A20 1.89617 0.00000 -0.00004 0.00001 -0.00003 1.89614 A21 1.91810 0.00001 -0.00021 0.00036 0.00015 1.91825 A22 1.92723 -0.00006 -0.00020 -0.00030 -0.00050 1.92674 A23 1.87150 -0.00003 0.00035 -0.00073 -0.00038 1.87112 A24 1.90833 -0.00001 -0.00006 0.00018 0.00011 1.90844 A25 1.91281 0.00010 0.00011 0.00042 0.00053 1.91334 A26 1.92562 -0.00001 0.00001 0.00008 0.00009 1.92571 A27 1.94565 -0.00003 -0.00003 -0.00031 -0.00034 1.94531 A28 1.92828 -0.00016 -0.00072 0.00037 -0.00035 1.92793 A29 1.88420 0.00008 0.00038 -0.00014 0.00024 1.88444 A30 1.91063 0.00013 0.00015 0.00002 0.00017 1.91080 A31 1.90381 -0.00004 0.00016 -0.00019 -0.00003 1.90378 A32 1.89014 0.00004 0.00006 0.00026 0.00032 1.89046 A33 1.92277 -0.00000 0.00002 -0.00011 -0.00008 1.92269 A34 1.92738 -0.00003 0.00004 -0.00013 -0.00009 1.92729 A35 1.93044 0.00002 -0.00008 0.00020 0.00012 1.93055 A36 1.89703 0.00001 0.00003 -0.00003 0.00000 1.89703 A37 1.89532 0.00000 -0.00001 0.00004 0.00003 1.89535 A38 1.89004 0.00001 -0.00001 0.00003 0.00002 1.89007 A39 1.98235 -0.00001 0.00018 -0.00031 -0.00013 1.98222 A40 2.14240 -0.00003 0.00010 -0.00033 -0.00023 2.14217 A41 2.15811 0.00004 -0.00025 0.00065 0.00040 2.15851 A42 1.92759 -0.00004 0.00011 -0.00024 -0.00013 1.92746 A43 2.10695 0.00004 -0.00003 0.00021 0.00018 2.10713 A44 2.24834 0.00001 -0.00007 0.00005 -0.00001 2.24833 A45 1.98988 0.00005 -0.00003 0.00014 0.00011 1.98999 A46 2.08827 -0.00002 -0.00000 -0.00003 -0.00004 2.08823 A47 2.20494 -0.00003 0.00003 -0.00012 -0.00008 2.20486 A48 2.11526 0.00003 -0.00001 0.00006 0.00005 2.11531 A49 2.09300 -0.00004 0.00001 -0.00011 -0.00010 2.09291 A50 2.07492 0.00002 0.00000 0.00004 0.00005 2.07497 A51 2.10864 -0.00002 -0.00001 -0.00004 -0.00004 2.10860 A52 2.09803 0.00002 -0.00001 0.00007 0.00006 2.09809 A53 2.07636 -0.00000 0.00002 -0.00003 -0.00002 2.07634 A54 2.09053 -0.00001 -0.00000 -0.00002 -0.00002 2.09050 A55 2.10034 -0.00002 0.00001 -0.00006 -0.00005 2.10029 A56 2.09228 0.00003 -0.00000 0.00008 0.00008 2.09235 A57 2.09383 0.00002 0.00001 -0.00001 0.00000 2.09384 A58 2.09610 -0.00006 -0.00002 -0.00006 -0.00008 2.09602 A59 2.09325 0.00004 0.00001 0.00007 0.00008 2.09333 A60 2.09069 -0.00003 -0.00001 -0.00005 -0.00006 2.09063 A61 2.09240 0.00003 -0.00000 0.00007 0.00007 2.09247 A62 2.10009 0.00000 0.00001 -0.00001 -0.00000 2.10008 A63 2.10830 0.00000 0.00000 -0.00000 -0.00000 2.10830 A64 2.08236 -0.00000 -0.00001 0.00000 -0.00001 2.08235 A65 2.09249 0.00000 0.00001 0.00000 0.00001 2.09251 A66 2.09946 -0.00000 0.00000 0.00001 0.00001 2.09947 A67 2.14069 -0.00002 0.00002 -0.00007 -0.00005 2.14064 A68 2.04291 0.00002 -0.00002 0.00007 0.00006 2.04296 A69 2.09468 -0.00001 0.00001 -0.00004 -0.00003 2.09465 A70 2.08610 0.00002 -0.00002 0.00006 0.00005 2.08614 A71 2.10241 -0.00001 0.00000 -0.00002 -0.00002 2.10238 A72 2.07075 -0.00001 0.00002 -0.00004 -0.00002 2.07073 A73 2.07614 0.00002 0.00001 0.00002 0.00003 2.07617 A74 2.13630 -0.00001 -0.00003 0.00002 -0.00001 2.13629 A75 2.06297 -0.00001 0.00004 -0.00005 -0.00001 2.06296 A76 2.09974 0.00001 -0.00004 0.00005 0.00001 2.09974 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 0.00000 -0.00004 0.00005 0.00002 2.08235 A79 2.12000 0.00001 0.00000 0.00003 0.00004 2.12004 A80 2.08085 -0.00001 0.00003 -0.00008 -0.00005 2.08080 A81 2.08322 0.00001 -0.00001 0.00002 0.00001 2.08323 A82 2.05278 0.00000 -0.00002 0.00003 0.00002 2.05279 A83 2.14718 -0.00001 0.00003 -0.00006 -0.00003 2.14715 A84 3.14241 -0.00015 -0.00178 0.00010 -0.00168 3.14073 A85 3.14081 0.00013 0.00178 0.00093 0.00271 3.14352 D1 0.00172 -0.00006 -0.00125 -0.00057 -0.00182 -0.00010 D2 3.11705 -0.00001 -0.00003 -0.00027 -0.00031 3.11675 D3 0.00538 0.00007 0.00102 0.00111 0.00213 0.00751 D4 -3.11197 0.00002 0.00049 0.00011 0.00061 -3.11136 D5 1.25917 -0.00003 -0.00115 0.00111 -0.00004 1.25913 D6 -0.84749 0.00002 -0.00081 0.00085 0.00004 -0.84745 D7 -2.94606 0.00008 -0.00092 0.00138 0.00046 -2.94561 D8 0.00263 0.00001 0.00024 0.00011 0.00034 0.00297 D9 3.11020 0.00001 0.00015 -0.00045 -0.00029 3.10991 D10 -0.00393 -0.00000 0.00012 -0.00031 -0.00019 -0.00412 D11 -3.13673 0.00001 -0.00001 0.00009 0.00009 -3.13664 D12 -3.10774 0.00001 0.00022 0.00031 0.00053 -3.10721 D13 0.04266 0.00002 0.00009 0.00071 0.00081 0.04346 D14 -1.57256 0.00004 -0.00000 -0.00005 -0.00005 -1.57261 D15 2.56547 -0.00001 -0.00032 -0.00027 -0.00058 2.56489 D16 0.52430 -0.00001 -0.00029 -0.00027 -0.00056 0.52375 D17 1.52756 0.00004 -0.00010 -0.00072 -0.00083 1.52673 D18 -0.61760 -0.00002 -0.00042 -0.00094 -0.00136 -0.61896 D19 -2.65877 -0.00001 -0.00039 -0.00095 -0.00133 -2.66010 D20 -0.00057 -0.00002 -0.00053 0.00013 -0.00040 -0.00097 D21 3.13330 -0.00000 0.00011 -0.00022 -0.00011 3.13319 D22 -0.00168 0.00002 0.00060 -0.00031 0.00029 -0.00139 D23 -3.13540 -0.00000 -0.00006 0.00005 -0.00000 -3.13541 D24 0.00329 -0.00001 -0.00040 0.00036 -0.00005 0.00324 D25 3.13569 -0.00002 -0.00028 -0.00006 -0.00034 3.13535 D26 -0.00838 0.00003 0.00112 -0.00014 0.00098 -0.00740 D27 -3.12344 -0.00002 -0.00012 -0.00042 -0.00054 -3.12399 D28 0.01281 0.00003 -0.00031 0.00104 0.00073 0.01354 D29 3.14054 0.00000 -0.00032 0.00018 -0.00014 3.14041 D30 0.91773 -0.00001 -0.00197 -0.00056 -0.00254 0.91519 D31 3.03576 -0.00008 -0.00239 -0.00060 -0.00298 3.03277 D32 -1.13471 -0.00004 -0.00234 -0.00013 -0.00247 -1.13718 D33 3.04738 0.00004 -0.00153 -0.00039 -0.00193 3.04545 D34 -1.11778 -0.00003 -0.00195 -0.00042 -0.00237 -1.12016 D35 0.99494 0.00001 -0.00190 0.00004 -0.00186 0.99307 D36 -1.14700 0.00003 -0.00167 -0.00034 -0.00201 -1.14901 D37 0.97102 -0.00004 -0.00209 -0.00037 -0.00246 0.96857 D38 3.08375 -0.00000 -0.00204 0.00009 -0.00195 3.08180 D39 -1.04909 -0.00001 -0.00072 0.00039 -0.00033 -1.04942 D40 1.07953 0.00002 -0.00105 0.00046 -0.00059 1.07894 D41 -3.13978 0.00002 -0.00115 0.00090 -0.00025 -3.14003 D42 3.12161 0.00002 -0.00030 0.00003 -0.00028 3.12133 D43 -1.03296 0.00005 -0.00062 0.00009 -0.00053 -1.03349 D44 1.03092 0.00005 -0.00073 0.00053 -0.00020 1.03073 D45 1.01668 -0.00009 -0.00041 -0.00065 -0.00106 1.01562 D46 -3.13788 -0.00006 -0.00073 -0.00058 -0.00131 -3.13920 D47 -1.07400 -0.00006 -0.00084 -0.00014 -0.00098 -1.07498 D48 -0.01350 -0.00006 -0.00128 -0.00016 -0.00144 -0.01494 D49 -3.13742 -0.00009 -0.00139 -0.00072 -0.00211 -3.13954 D50 2.06786 -0.00001 -0.00126 0.00007 -0.00119 2.06667 D51 -1.05607 -0.00004 -0.00137 -0.00049 -0.00187 -1.05794 D52 -2.11309 0.00003 -0.00126 0.00061 -0.00066 -2.11375 D53 1.04617 0.00000 -0.00137 0.00004 -0.00133 1.04484 D54 1.00403 -0.00005 -0.00050 0.00098 0.00048 1.00451 D55 3.09974 -0.00006 -0.00042 0.00079 0.00037 3.10011 D56 -1.09150 -0.00006 -0.00046 0.00087 0.00042 -1.09108 D57 -1.13476 0.00009 0.00032 0.00071 0.00103 -1.13373 D58 0.96095 0.00008 0.00040 0.00052 0.00092 0.96187 D59 3.05290 0.00008 0.00036 0.00060 0.00097 3.05386 D60 3.08308 -0.00001 0.00005 0.00050 0.00055 3.08363 D61 -1.10439 -0.00002 0.00014 0.00031 0.00045 -1.10395 D62 0.98755 -0.00002 0.00010 0.00039 0.00049 0.98804 D63 2.36473 0.00001 0.00091 -0.00095 -0.00005 2.36468 D64 -0.80578 0.00006 0.00225 -0.00064 0.00162 -0.80417 D65 -1.76935 -0.00006 0.00050 -0.00109 -0.00059 -1.76994 D66 1.34333 -0.00001 0.00184 -0.00077 0.00107 1.34440 D67 0.30448 -0.00002 0.00082 -0.00115 -0.00033 0.30415 D68 -2.86602 0.00004 0.00217 -0.00084 0.00133 -2.86469 D69 -0.01126 -0.00007 -0.00063 -0.00144 -0.00208 -0.01334 D70 -3.13790 -0.00005 -0.00063 -0.00052 -0.00115 -3.13905 D71 3.10358 -0.00001 -0.00005 -0.00034 -0.00039 3.10319 D72 -0.02306 0.00002 -0.00005 0.00058 0.00053 -0.02253 D73 2.87068 0.00003 -0.00021 0.00086 0.00065 2.87133 D74 -0.27258 0.00003 -0.00014 0.00071 0.00057 -0.27201 D75 -0.28663 -0.00000 -0.00022 -0.00011 -0.00032 -0.28695 D76 2.85329 -0.00000 -0.00014 -0.00026 -0.00040 2.85289 D77 3.12923 -0.00000 0.00002 -0.00012 -0.00010 3.12913 D78 -0.03160 0.00000 0.00001 -0.00006 -0.00005 -0.03166 D79 -0.01071 -0.00000 -0.00005 0.00003 -0.00002 -0.01073 D80 3.11164 0.00000 -0.00006 0.00009 0.00002 3.11167 D81 -3.13238 0.00000 -0.00002 0.00013 0.00011 -3.13227 D82 0.00121 0.00000 -0.00000 0.00013 0.00013 0.00134 D83 0.00758 0.00000 0.00005 -0.00002 0.00003 0.00761 D84 3.14118 0.00000 0.00007 -0.00002 0.00005 3.14122 D85 0.00630 0.00000 0.00004 -0.00002 0.00002 0.00632 D86 3.13836 0.00000 -0.00001 0.00003 0.00002 3.13838 D87 -3.11629 -0.00000 0.00006 -0.00008 -0.00002 -3.11631 D88 0.01577 -0.00000 0.00000 -0.00003 -0.00003 0.01575 D89 3.13966 -0.00001 -0.00010 0.00005 -0.00005 3.13961 D90 0.00136 -0.00000 -0.00004 0.00000 -0.00003 0.00132 D91 0.00755 -0.00000 -0.00005 0.00001 -0.00004 0.00751 D92 -3.13075 -0.00000 0.00002 -0.00004 -0.00003 -3.13078 D93 3.14045 0.00001 0.00010 -0.00005 0.00006 3.14051 D94 0.00216 0.00000 0.00004 0.00001 0.00005 0.00221 D95 -0.00444 0.00000 0.00004 0.00001 0.00005 -0.00439 D96 3.14047 0.00000 -0.00003 0.00006 0.00004 3.14050 D97 -0.00010 -0.00000 -0.00005 0.00000 -0.00005 -0.00015 D98 -3.13365 -0.00000 -0.00007 0.00001 -0.00006 -3.13371 D99 3.13817 -0.00000 0.00002 -0.00005 -0.00004 3.13813 D100 0.00462 -0.00000 0.00000 -0.00005 -0.00005 0.00457 D101 -3.12540 -0.00001 0.00005 -0.00025 -0.00020 -3.12560 D102 0.01437 -0.00001 -0.00001 -0.00032 -0.00034 0.01403 D103 -0.00051 0.00002 0.00015 0.00028 0.00043 -0.00007 D104 3.13926 0.00001 0.00009 0.00021 0.00030 3.13956 D105 -0.01361 0.00000 -0.00012 0.00047 0.00035 -0.01326 D106 3.12521 0.00001 -0.00004 0.00019 0.00015 3.12536 D107 -3.13807 -0.00003 -0.00022 -0.00008 -0.00031 -3.13838 D108 0.00075 -0.00002 -0.00015 -0.00035 -0.00050 0.00024 D109 3.14147 -0.00001 -0.00002 -0.00014 -0.00016 3.14131 D110 -0.00005 -0.00001 -0.00007 0.00001 -0.00007 -0.00012 D111 0.00171 -0.00000 0.00004 -0.00007 -0.00003 0.00169 D112 -3.13980 0.00000 -0.00001 0.00008 0.00007 -3.13974 D113 -3.14112 -0.00001 -0.00007 -0.00009 -0.00016 -3.14128 D114 -0.00018 0.00000 -0.00004 0.00011 0.00007 -0.00011 D115 0.00040 -0.00001 -0.00001 -0.00024 -0.00025 0.00014 D116 3.14134 0.00000 0.00002 -0.00004 -0.00003 3.14131 D117 -0.00017 0.00001 0.00002 0.00017 0.00019 0.00002 D118 -3.14100 0.00001 0.00005 0.00016 0.00021 -3.14079 D119 -3.14110 -0.00000 -0.00001 -0.00003 -0.00004 -3.14114 D120 0.00125 0.00000 0.00003 -0.00004 -0.00002 0.00124 D121 3.13845 0.00001 0.00014 -0.00014 0.00000 3.13845 D122 -0.00041 0.00001 0.00007 0.00013 0.00019 -0.00022 D123 -0.00389 0.00001 0.00010 -0.00012 -0.00002 -0.00391 D124 3.14044 0.00000 0.00003 0.00014 0.00017 3.14061 Item Value Threshold Converged? Maximum Force 0.000352 0.000002 NO RMS Force 0.000055 0.000001 NO Maximum Displacement 0.018368 0.000006 NO RMS Displacement 0.003490 0.000004 NO Predicted change in Energy=-1.962564D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964789 7.970087 6.689370 2 9 0 -2.005437 10.810908 2.801044 3 9 0 2.376591 9.376236 -0.045213 4 8 0 1.081819 8.428392 4.467813 5 7 0 1.114601 11.196498 5.094789 6 7 0 2.111715 10.924475 5.960711 7 7 0 2.710543 12.599770 4.565122 8 7 0 -0.487561 7.382320 6.489962 9 7 0 3.762810 4.217387 11.977220 10 6 0 3.042312 11.790702 5.603008 11 6 0 1.489273 12.192229 4.271505 12 6 0 -0.110643 10.432984 5.112245 13 6 0 -0.056115 9.193567 4.178927 14 6 0 -1.351530 8.339501 4.375580 15 6 0 -1.361250 7.114992 3.453466 16 6 0 -1.473545 7.891433 5.805211 17 6 0 -2.184449 7.273385 8.046552 18 6 0 -0.863781 7.032587 7.767995 19 6 0 2.980024 4.698357 11.265407 20 6 0 0.124108 6.440990 8.679995 21 6 0 -0.113495 6.368135 10.059902 22 6 0 0.816925 5.795544 10.910554 23 6 0 2.015770 5.288030 10.390805 24 6 0 2.268589 5.363231 9.015124 25 6 0 1.328625 5.935123 8.172787 26 6 0 0.062915 9.648979 2.729835 27 6 0 1.179456 9.297186 1.971186 28 6 0 1.290863 9.730520 0.659221 29 6 0 0.323234 10.514630 0.051479 30 6 0 -0.795378 10.872927 0.796204 31 6 0 -0.904664 10.439121 2.106835 32 1 0 3.993333 11.843662 6.115799 33 1 0 0.848576 12.584928 3.494141 34 1 0 0.913268 7.994585 5.326259 35 1 0 -2.211859 8.972009 4.139015 36 1 0 -2.734988 7.062995 8.952228 37 1 0 -1.026515 6.778200 10.479168 38 1 0 0.626478 5.745923 11.977204 39 1 0 3.197023 4.971157 8.613904 40 1 0 1.519316 5.987618 7.106734 41 1 0 1.955678 8.686695 2.415394 42 1 0 0.445214 10.834852 -0.977077 43 1 0 -1.584994 11.484222 0.373305 44 1 0 -0.938565 11.086358 4.831488 45 1 0 -0.257041 10.108006 6.143926 46 1 0 -0.476558 6.500250 3.634542 47 1 0 -2.252319 6.508372 3.634285 48 1 0 -1.362944 7.422954 2.405009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910164 0.000000 3 F 8.709892 5.418638 0.000000 4 O 4.639008 4.240950 4.789807 0.000000 5 N 5.440023 3.891605 5.596927 2.838412 0.000000 6 N 5.918636 5.191082 6.207924 3.085426 1.348352 7 N 7.625995 5.343451 5.635413 4.479129 2.190148 8 N 2.553800 5.259970 7.408615 2.765195 4.365935 9 N 9.343698 12.686583 13.155767 9.017286 10.153268 10 C 7.201566 5.855832 6.178611 4.054298 2.080248 11 C 6.596304 4.035258 5.229838 3.790913 1.345234 12 C 4.086483 3.012428 5.822578 2.419844 1.443774 13 C 4.032321 2.883438 4.877990 1.401372 2.494215 14 C 2.844766 3.002434 5.875127 2.436719 3.842069 15 C 3.711281 3.807943 5.596913 2.953390 5.048017 16 C 1.735435 4.222708 7.159305 2.933742 4.257541 17 C 1.713553 6.329413 9.523745 4.980955 5.915019 18 C 2.540979 6.344265 8.777182 4.077356 5.328995 19 C 8.184444 11.569941 12.254664 7.982707 9.153260 20 C 3.980202 7.628447 9.477267 4.754939 6.037353 21 C 4.696447 8.718297 10.833399 6.078230 7.033751 22 C 6.070288 9.944032 11.631111 6.964982 7.942421 23 C 6.760179 10.211600 11.214013 6.768749 7.985605 24 C 6.292303 9.303724 9.909872 5.610853 7.122339 25 C 4.977450 7.984039 8.970786 4.472598 6.099339 26 C 5.259619 2.373443 3.623311 2.355539 3.015603 27 C 6.418507 3.622646 2.346326 2.645276 3.656294 28 C 7.587648 4.076793 1.341845 4.030461 4.674871 29 C 7.832458 3.615328 2.349801 4.942859 5.150357 30 C 6.918254 2.342536 3.606862 4.793781 4.714929 31 C 5.598203 1.353460 4.065423 3.682847 3.684959 32 H 7.984300 6.931048 6.830821 4.780883 3.122239 33 H 6.785868 3.431170 5.015731 4.275421 2.135551 34 H 4.110718 4.777785 5.736112 0.976487 3.216576 35 H 2.841666 2.283490 6.222945 3.354392 4.114267 36 H 2.448703 7.239901 10.603455 6.045023 6.839958 37 H 4.420415 8.727807 11.361932 6.580622 7.286788 38 H 6.767960 10.806617 12.679928 7.987110 8.792876 39 H 7.117959 9.744620 9.749776 5.797985 7.448189 40 H 4.920526 7.363897 7.960401 3.621143 5.598584 41 H 6.556782 4.511257 2.589831 2.245612 3.766388 42 H 8.866195 4.503383 2.593482 5.986914 6.119347 43 H 7.358374 2.554221 4.506986 5.763245 5.446376 44 H 4.155534 2.310150 6.139788 3.358421 2.072909 45 H 3.492866 3.837424 6.765866 2.724518 2.041300 46 H 4.205198 4.649082 5.472874 2.615456 5.169028 47 H 3.460892 4.389426 6.571922 3.936715 5.953801 48 H 4.606628 3.471005 4.878834 3.353049 5.254787 6 7 8 9 10 6 N 0.000000 7 N 2.261167 0.000000 8 N 4.425291 6.415190 0.000000 9 N 9.160214 11.238808 7.628397 0.000000 10 C 1.320724 1.357155 5.716688 9.924958 0.000000 11 C 2.201829 1.320530 5.653729 11.320119 2.084719 12 C 2.429060 3.599082 3.368489 10.038185 3.467762 13 C 3.297011 4.405197 2.967767 10.007993 4.286416 14 C 4.603129 5.889504 2.476540 10.046552 5.720421 15 C 5.732358 6.920843 3.170979 10.358884 6.773047 16 C 4.698681 6.419723 1.303934 8.888853 5.969769 17 C 6.011506 8.028180 2.305270 7.756233 7.327761 18 C 5.221747 7.350355 1.377398 6.859173 6.525672 19 C 8.225467 10.363337 6.483261 1.162223 9.075682 20 C 5.607737 7.845533 2.460993 5.390385 6.826652 21 C 6.520365 8.775025 3.730009 4.829861 7.695924 22 C 7.244540 9.494619 4.874544 3.508075 8.310495 23 C 7.169690 9.374584 5.086186 2.591358 8.140119 24 C 6.346769 8.506781 4.248473 3.509938 7.318030 25 C 5.513632 7.703405 2.867892 4.832140 6.620294 26 C 4.032744 4.368681 4.424852 11.344846 4.660355 27 C 4.408343 4.469876 5.183145 11.515154 4.783094 28 C 5.495918 5.050163 6.532562 12.829741 5.634976 29 C 6.187540 5.515435 7.205749 13.917947 6.311990 30 C 5.926717 5.429384 6.685654 13.787255 6.218966 31 C 4.917974 4.876607 5.360019 12.566613 5.443218 32 H 2.099868 2.149848 6.334191 9.621303 1.081758 33 H 3.230571 2.148055 6.150393 12.266667 3.144931 34 H 3.228477 5.001725 1.921300 8.162254 4.361184 35 H 5.081731 6.129621 3.320733 10.942602 6.139594 36 H 6.881187 8.919439 3.348978 7.711643 8.182035 37 H 6.888870 9.101220 4.070528 5.633786 8.090579 38 H 8.075984 10.308128 5.833413 3.488983 9.110762 39 H 6.607520 8.650146 4.888864 3.492875 7.456247 40 H 5.102632 7.183269 2.520546 5.647001 6.185183 41 H 4.195387 4.528058 4.926754 10.708358 4.580013 42 H 7.135695 6.242004 8.279294 14.920157 7.138353 43 H 6.722952 6.104704 7.446037 14.698869 6.989684 44 H 3.256617 3.959464 4.083361 10.970285 4.115668 45 H 2.512208 4.184263 2.757217 9.213354 3.742965 46 H 5.628852 6.944618 2.988576 9.632443 6.651780 47 H 6.630159 7.912116 3.468868 10.537311 7.733822 48 H 6.080865 6.932446 4.177893 11.321494 6.979306 11 12 13 14 15 11 C 0.000000 12 C 2.522205 0.000000 13 C 3.374725 1.552484 0.000000 14 C 4.787954 2.542665 1.564034 0.000000 15 C 5.879882 3.914670 2.559326 1.532910 0.000000 16 C 5.443104 2.966004 2.519813 1.503162 2.479149 17 C 7.207096 4.784756 4.814086 3.912338 4.668959 18 C 6.662148 4.379832 4.266564 3.668024 4.343896 19 C 10.358335 8.961002 8.924306 8.915716 9.258143 20 C 7.373954 5.359100 5.279088 4.930501 5.475142 21 C 8.366270 6.403305 6.524739 6.142518 6.764591 22 C 9.243733 7.482421 7.591019 7.340286 7.879947 23 C 9.240725 7.671726 7.624523 7.538774 7.928981 24 C 8.351315 6.826097 6.592763 6.594605 6.868511 25 C 7.375444 5.627535 5.337216 5.232881 5.558733 26 C 3.298388 2.514092 1.523626 2.534534 2.995493 27 C 3.710624 3.580592 2.532093 3.619968 3.662556 28 C 4.375840 4.720921 3.806705 4.767442 4.656447 29 C 4.688561 5.079987 4.350281 5.121901 5.095934 30 C 4.363245 4.392109 3.848321 4.420350 4.637168 31 C 3.672890 3.108536 2.562227 3.123347 3.615483 32 H 3.129414 4.454183 5.212725 6.623826 7.623641 33 H 1.081203 2.858186 3.576133 4.862207 5.899592 34 H 4.366292 2.653297 1.921882 2.480336 3.074812 35 H 4.907723 2.738016 2.167467 1.093707 2.154536 36 H 8.127890 5.743647 5.873678 4.948649 5.668002 37 H 8.612547 6.557448 6.816796 6.308492 7.041730 38 H 10.083505 8.345031 8.553672 8.271871 8.858867 39 H 8.597483 7.282432 6.934023 7.070959 7.211380 40 H 6.821775 5.137706 4.618673 4.607853 4.786961 41 H 3.993927 3.819975 2.722917 3.860116 3.814427 42 H 5.520882 6.127831 5.434107 6.173006 6.060560 43 H 5.014814 5.073103 4.697588 5.095291 5.350479 44 H 2.725973 1.091411 2.187970 2.814892 4.224850 45 H 3.301448 1.091517 2.176646 2.729938 4.173247 46 H 6.055480 4.217095 2.779763 2.167385 1.092418 47 H 6.834603 4.708898 3.511441 2.171169 1.093017 48 H 5.862162 4.237649 2.826599 2.173325 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431250 0.000000 18 C 2.227543 1.371036 0.000000 19 C 7.735874 6.607842 5.696960 0.000000 20 C 3.594532 2.534476 1.468896 4.228165 0.000000 21 C 4.719382 3.026864 2.501452 3.716350 1.402107 22 C 5.975243 4.403950 3.772363 2.451272 2.423219 23 C 6.323029 5.203748 4.267836 1.429135 2.799031 24 C 5.540660 4.941292 3.762157 2.451932 2.423361 25 C 4.157489 3.761458 2.484940 3.717662 1.401436 26 C 3.861038 6.241920 5.752159 10.289517 6.760128 27 C 4.869733 7.233374 6.550285 10.524914 7.367478 28 C 6.124166 8.525723 7.902911 11.860316 8.747293 29 C 6.573812 8.984171 8.548582 12.908902 9.543871 30 C 5.868507 8.213024 7.959822 12.727261 9.090747 31 C 4.526845 6.851275 6.607184 11.485931 7.762078 32 H 6.753024 7.923397 7.033332 8.865700 7.122841 33 H 5.723826 7.624708 7.212939 11.275355 8.072540 34 H 2.436577 4.185209 3.169451 7.100005 3.779415 35 H 2.118717 4.260858 4.329915 9.798225 5.699412 36 H 3.490167 1.080559 2.214666 6.603308 2.938611 37 H 4.825453 2.739278 2.727939 4.582169 2.162098 38 H 6.863439 5.067985 4.646914 2.672682 3.406917 39 H 6.183120 5.880679 4.631974 2.674318 3.406991 40 H 3.778318 4.031666 2.684842 4.592431 2.151117 41 H 4.887010 7.130780 6.271822 9.761088 6.902395 42 H 7.638375 10.051121 9.625330 13.926961 10.614526 43 H 6.513537 8.773210 8.661331 13.620765 9.866931 44 H 3.382585 5.140780 5.006169 9.877105 6.125334 45 H 2.551039 3.920454 3.530430 8.122343 4.474810 46 H 2.764268 4.793793 4.185542 8.568831 5.081427 47 H 2.689288 4.478610 4.392084 9.428021 5.577735 48 H 3.434106 5.703003 5.400294 10.236770 6.523115 21 22 23 24 25 21 C 0.000000 22 C 1.384612 0.000000 23 C 2.410371 1.401762 0.000000 24 C 2.788497 2.426289 1.400740 0.000000 25 C 2.414210 2.788671 2.410499 1.385686 0.000000 26 C 8.032741 9.074230 9.028952 7.920700 6.709729 27 C 8.699332 9.607561 9.362838 8.141208 7.055889 28 C 10.082195 10.990836 10.722170 9.478938 8.417846 29 C 10.842171 11.850444 11.708275 10.519898 9.377544 30 C 10.323479 11.431510 11.452074 10.358344 9.127282 31 C 8.969400 10.101096 10.182673 9.141042 7.878410 32 H 7.899581 8.346196 8.072345 7.305944 6.800199 33 H 9.093036 10.054846 10.107969 9.200576 8.144942 34 H 5.109497 6.002451 5.847271 4.729550 3.537884 35 H 6.800014 8.069523 8.398180 7.541494 6.166767 36 H 2.929505 4.249419 5.271594 5.284784 4.288656 37 H 1.085147 2.133068 3.388792 3.873406 3.402477 38 H 2.147267 1.084654 2.157883 3.408358 3.873293 39 H 3.873240 3.408678 2.157116 1.084753 2.148192 40 H 3.395889 3.872893 3.394262 2.143181 1.084246 41 H 8.252011 9.045621 8.669585 7.395928 6.411857 42 H 11.919673 12.916988 12.746083 11.537218 10.416706 43 H 11.053046 12.213268 12.317005 11.269325 10.005678 44 H 7.090746 8.248000 8.558896 7.780927 6.545200 45 H 5.416835 6.517014 6.814236 6.093888 4.903423 46 H 6.436964 7.423615 7.302620 6.146487 4.916677 47 H 6.773683 7.929216 8.084329 7.120631 5.809455 48 H 7.827589 8.929983 8.930093 7.818191 6.536471 26 27 28 29 30 26 C 0.000000 27 C 1.394981 0.000000 28 C 2.408724 1.386161 0.000000 29 C 2.826784 2.429107 1.385816 0.000000 30 C 2.444104 2.786308 2.382490 1.390785 0.000000 31 C 1.395945 2.380330 2.723608 2.395396 1.384878 32 H 5.632900 5.619632 6.445383 7.211930 7.223030 33 H 3.133883 3.638423 4.047226 4.051424 3.593383 34 H 3.193984 3.608897 4.993725 5.875548 5.632559 35 H 2.760194 4.038099 4.995335 5.051171 4.098085 36 H 7.296146 8.309599 9.596725 10.024462 9.208605 37 H 8.335489 9.143159 10.512744 11.158827 10.515703 38 H 10.053123 10.631917 12.017286 12.847390 12.382351 39 H 8.144134 8.179902 9.463718 10.597352 10.577645 40 H 5.889304 6.119035 7.458681 8.467648 8.309442 41 H 2.146489 1.082839 2.148417 3.405043 3.869069 42 H 3.910709 3.405258 2.147590 1.084135 2.164495 43 H 3.411299 3.870212 3.380499 2.164489 1.084444 44 H 2.736049 3.983526 4.921023 4.976696 4.043461 45 H 3.459637 4.486949 5.711435 6.133512 5.428908 46 H 3.320244 3.651299 4.734021 5.439968 5.222845 47 H 4.005216 4.724454 5.638030 5.959872 5.406175 48 H 2.663414 3.188220 3.926236 4.235654 3.848727 31 32 33 34 35 31 C 0.000000 32 H 6.483433 0.000000 33 H 3.098864 4.160776 0.000000 34 H 4.432304 4.992552 4.942883 0.000000 35 H 2.826824 7.117476 4.778630 3.483005 0.000000 36 H 7.849058 8.727567 8.551280 5.227359 5.204326 37 H 9.138553 8.360429 9.274948 5.638690 6.812883 38 H 11.036063 9.103527 10.898792 7.026649 8.938735 39 H 9.437394 7.355676 9.470833 5.016499 8.080065 40 H 7.119729 6.433969 7.551504 2.750509 5.624554 41 H 3.368644 5.273659 4.193517 3.168401 4.518920 42 H 3.389585 7.994731 4.818428 6.929519 6.058434 43 H 2.135466 8.013936 4.107729 6.553674 4.569984 44 H 2.800679 5.152337 2.688510 3.637739 2.563449 45 H 4.102092 4.591184 3.791951 2.550441 3.021832 46 H 4.246394 7.395175 6.228884 2.650765 3.061920 47 H 4.427196 8.580874 6.823469 3.884912 2.515134 48 H 3.065321 7.874156 5.720403 3.747213 2.475279 36 37 38 39 40 36 H 0.000000 37 H 2.309012 0.000000 38 H 4.710055 2.458067 0.000000 39 H 6.299128 4.958113 4.303459 0.000000 40 H 4.760398 4.298789 4.957525 2.473754 0.000000 41 H 8.207858 8.806831 10.091735 7.332644 5.429925 42 H 11.087456 12.242057 13.919175 11.573343 9.486694 43 H 9.719448 11.161855 13.132752 11.541022 9.229760 44 H 6.032834 7.103819 9.057089 8.294904 6.100415 45 H 4.826891 5.520328 7.337268 6.664725 4.589121 46 H 5.804737 6.872307 8.449006 6.373960 4.037625 47 H 5.368528 6.959010 8.858504 7.540222 5.153087 48 H 6.699116 8.106845 9.919534 8.084243 5.698581 41 42 43 44 45 41 H 0.000000 42 H 4.290098 0.000000 43 H 4.953044 2.523282 0.000000 44 H 4.469064 5.976414 4.522341 0.000000 45 H 4.562696 7.192367 6.079268 1.773173 0.000000 46 H 3.490362 6.395738 6.058406 4.762196 4.400124 47 H 4.892649 6.874574 5.986519 4.910927 4.820456 48 H 3.551112 5.133127 4.546540 4.414570 4.734134 46 47 48 46 H 0.000000 47 H 1.775780 0.000000 48 H 1.774490 1.771600 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306633 0.0724411 0.0656003 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9481983668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000713 -0.000591 0.000769 Rot= 1.000000 0.000017 -0.000004 -0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1398 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2791 367. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674606 A.U. after 8 cycles NFock= 8 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 -0.000065762 -0.000033399 -0.000010591 2 9 0.000017998 -0.000009080 0.000001081 3 9 0.000024466 -0.000008750 -0.000008295 4 8 0.000005608 -0.000060429 0.000110279 5 7 0.000059170 0.000073781 -0.000013030 6 7 -0.000000104 -0.000049059 0.000062424 7 7 0.000008151 0.000048453 -0.000035569 8 7 -0.000029776 -0.000013723 -0.000044881 9 7 0.000034798 0.000010566 0.000022300 10 6 -0.000086777 -0.000032936 -0.000029804 11 6 0.000028946 -0.000012689 -0.000005157 12 6 -0.000014652 -0.000038071 0.000006002 13 6 -0.000023705 0.000028437 -0.000013581 14 6 -0.000063174 0.000030078 0.000002172 15 6 0.000026625 0.000008228 -0.000007478 16 6 0.000131731 0.000029393 0.000010648 17 6 0.000011440 0.000047361 0.000011733 18 6 -0.000015395 -0.000019262 -0.000008597 19 6 -0.000062402 -0.000026412 -0.000042475 20 6 -0.000028674 0.000001724 0.000013636 21 6 -0.000010064 -0.000001883 0.000015783 22 6 -0.000008218 0.000003756 0.000025590 23 6 0.000014686 0.000016155 0.000007058 24 6 0.000024478 -0.000003361 -0.000019321 25 6 0.000046008 -0.000017418 -0.000007790 26 6 -0.000009548 0.000012856 0.000020446 27 6 0.000001336 0.000004972 -0.000007241 28 6 -0.000011190 0.000000741 0.000025913 29 6 -0.000024066 0.000011130 0.000000614 30 6 0.000009713 0.000003426 -0.000022062 31 6 0.000003103 -0.000014057 0.000026156 32 1 -0.000007349 -0.000002766 -0.000001669 33 1 0.000003685 0.000008692 0.000012151 34 1 0.000022545 0.000028911 -0.000081726 35 1 -0.000013355 -0.000032319 0.000002594 36 1 0.000008266 0.000007735 0.000005975 37 1 0.000004542 -0.000008058 0.000003609 38 1 -0.000009032 0.000003823 -0.000002260 39 1 -0.000000312 -0.000000172 -0.000006942 40 1 -0.000003184 0.000002000 0.000002412 41 1 0.000005717 -0.000003446 -0.000010260 42 1 -0.000001782 0.000002625 -0.000002612 43 1 0.000001039 0.000000786 0.000002063 44 1 0.000004198 -0.000005248 0.000007541 45 1 -0.000002155 0.000002663 -0.000013088 46 1 -0.000007505 -0.000005794 -0.000001058 47 1 0.000000691 0.000008980 0.000001092 48 1 -0.000000763 0.000001062 -0.000003785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131731 RMS 0.000028193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088512 RMS 0.000016302 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= -1.84D-06 DEPred=-1.96D-06 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 1.7838D-01 3.2326D-02 Trust test= 9.38D-01 RLast= 1.08D-02 DXMaxT set to 1.06D-01 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00255 0.00288 0.00333 0.00751 0.00931 Eigenvalues --- 0.00966 0.01165 0.01281 0.01567 0.01632 Eigenvalues --- 0.01801 0.01869 0.02038 0.02071 0.02078 Eigenvalues --- 0.02140 0.02148 0.02168 0.02183 0.02183 Eigenvalues --- 0.02191 0.02209 0.02213 0.02219 0.02236 Eigenvalues --- 0.02240 0.02249 0.02254 0.02265 0.02269 Eigenvalues --- 0.02366 0.02454 0.02503 0.02524 0.03050 Eigenvalues --- 0.03708 0.04488 0.04812 0.05037 0.05416 Eigenvalues --- 0.05597 0.05618 0.05756 0.05933 0.06172 Eigenvalues --- 0.06949 0.08149 0.08370 0.09607 0.12719 Eigenvalues --- 0.15149 0.15748 0.15957 0.15971 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16020 0.16121 0.16576 0.18182 Eigenvalues --- 0.18903 0.19652 0.20816 0.22024 0.22070 Eigenvalues --- 0.22398 0.22882 0.23217 0.23437 0.23637 Eigenvalues --- 0.23953 0.24105 0.24625 0.24955 0.24984 Eigenvalues --- 0.25003 0.25026 0.25114 0.25649 0.25876 Eigenvalues --- 0.27199 0.27591 0.29184 0.29963 0.30292 Eigenvalues --- 0.31042 0.32885 0.33543 0.34365 0.34458 Eigenvalues --- 0.34522 0.34592 0.34632 0.34799 0.35328 Eigenvalues --- 0.35418 0.35430 0.35454 0.35483 0.35493 Eigenvalues --- 0.35663 0.35818 0.35868 0.35940 0.36152 Eigenvalues --- 0.38967 0.39145 0.40947 0.41729 0.42450 Eigenvalues --- 0.42979 0.43145 0.45508 0.45735 0.46698 Eigenvalues --- 0.46736 0.46905 0.47021 0.47539 0.47736 Eigenvalues --- 0.47960 0.48142 0.48727 0.51016 0.52316 Eigenvalues --- 0.52774 0.54215 0.54520 0.57036 0.59491 Eigenvalues --- 0.63471 0.63982 1.26353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.22016801D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01755 0.00474 0.52433 -0.22557 -0.26812 RFO-DIIS coefs: -0.04707 0.03126 -0.02774 -0.00410 -0.00529 Iteration 1 RMS(Cart)= 0.00093998 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27950 0.00004 -0.00002 0.00014 0.00012 3.27962 R2 3.23815 0.00000 -0.00003 0.00004 0.00001 3.23815 R3 2.55767 -0.00002 0.00002 -0.00002 0.00000 2.55767 R4 2.53572 0.00003 -0.00006 0.00004 -0.00002 2.53570 R5 2.64821 0.00005 0.00004 -0.00001 0.00003 2.64824 R6 1.84529 -0.00009 0.00003 -0.00020 -0.00017 1.84512 R7 2.54802 -0.00002 -0.00003 -0.00002 -0.00005 2.54797 R8 2.54212 0.00001 0.00007 0.00001 0.00008 2.54220 R9 2.72834 0.00002 0.00002 0.00003 0.00005 2.72839 R10 2.49581 -0.00002 0.00001 -0.00003 -0.00002 2.49578 R11 2.56465 0.00003 0.00002 0.00003 0.00005 2.56470 R12 2.49544 -0.00003 -0.00003 -0.00005 -0.00008 2.49536 R13 2.46408 -0.00004 0.00004 -0.00006 -0.00003 2.46405 R14 2.60290 0.00002 -0.00003 0.00006 0.00003 2.60293 R15 2.19628 0.00003 0.00001 0.00001 0.00003 2.19631 R16 2.04423 -0.00001 -0.00000 -0.00002 -0.00002 2.04421 R17 2.04318 -0.00001 -0.00001 -0.00001 -0.00003 2.04315 R18 2.93377 -0.00002 0.00012 -0.00008 0.00004 2.93381 R19 2.06247 -0.00001 -0.00003 -0.00001 -0.00004 2.06243 R20 2.06267 -0.00001 -0.00001 -0.00003 -0.00005 2.06262 R21 2.95560 -0.00000 0.00024 -0.00014 0.00010 2.95570 R22 2.87924 -0.00002 0.00017 -0.00014 0.00003 2.87926 R23 2.89678 -0.00000 0.00001 -0.00002 -0.00001 2.89677 R24 2.84057 -0.00002 -0.00003 -0.00000 -0.00003 2.84054 R25 2.06681 -0.00001 -0.00005 -0.00001 -0.00005 2.06675 R26 2.06437 -0.00000 0.00000 -0.00001 -0.00000 2.06437 R27 2.06550 -0.00000 -0.00003 -0.00001 -0.00004 2.06546 R28 2.06500 0.00000 -0.00000 0.00003 0.00002 2.06502 R29 2.59088 0.00000 0.00003 -0.00001 0.00001 2.59089 R30 2.04196 -0.00000 0.00000 0.00000 0.00001 2.04197 R31 2.77581 0.00002 0.00001 0.00004 0.00004 2.77586 R32 2.70067 -0.00002 -0.00005 -0.00004 -0.00009 2.70058 R33 2.64960 0.00002 0.00005 0.00003 0.00008 2.64968 R34 2.64833 0.00004 0.00005 0.00009 0.00014 2.64847 R35 2.61654 -0.00000 -0.00002 -0.00003 -0.00005 2.61649 R36 2.05063 -0.00001 -0.00001 -0.00001 -0.00002 2.05061 R37 2.64895 0.00002 0.00006 0.00005 0.00011 2.64905 R38 2.04970 -0.00000 0.00000 0.00001 0.00001 2.04971 R39 2.64701 0.00002 0.00003 0.00004 0.00006 2.64708 R40 2.61857 -0.00001 -0.00002 -0.00003 -0.00005 2.61852 R41 2.04989 0.00000 0.00001 0.00001 0.00002 2.04991 R42 2.04893 -0.00000 -0.00001 -0.00000 -0.00001 2.04892 R43 2.63613 0.00001 0.00002 0.00001 0.00002 2.63616 R44 2.63795 -0.00003 0.00002 -0.00007 -0.00005 2.63791 R45 2.61946 -0.00001 0.00003 -0.00001 0.00002 2.61949 R46 2.04627 0.00000 0.00000 0.00001 0.00001 2.04628 R47 2.61881 0.00002 0.00002 0.00004 0.00006 2.61887 R48 2.62820 -0.00001 -0.00003 -0.00002 -0.00004 2.62816 R49 2.04872 0.00000 0.00001 0.00000 0.00002 2.04873 R50 2.61704 0.00001 -0.00000 0.00002 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0.00059 -1.10336 D62 0.98804 0.00000 0.00003 0.00050 0.00054 0.98858 D63 2.36468 0.00001 -0.00097 -0.00014 -0.00111 2.36357 D64 -0.80417 0.00000 -0.00063 -0.00029 -0.00091 -0.80508 D65 -1.76994 -0.00001 -0.00094 -0.00044 -0.00137 -1.77131 D66 1.34440 -0.00001 -0.00059 -0.00058 -0.00118 1.34323 D67 0.30415 -0.00001 -0.00097 -0.00038 -0.00135 0.30280 D68 -2.86469 -0.00001 -0.00062 -0.00053 -0.00115 -2.86584 D69 -0.01334 0.00003 -0.00010 0.00083 0.00073 -0.01261 D70 -3.13905 0.00002 -0.00009 0.00052 0.00043 -3.13862 D71 3.10319 0.00001 -0.00005 0.00030 0.00025 3.10344 D72 -0.02253 -0.00000 -0.00004 -0.00000 -0.00005 -0.02257 D73 2.87133 0.00000 0.00033 0.00039 0.00073 2.87206 D74 -0.27201 0.00001 0.00034 0.00045 0.00079 -0.27122 D75 -0.28695 0.00001 0.00032 0.00072 0.00104 -0.28591 D76 2.85289 0.00001 0.00033 0.00077 0.00110 2.85399 D77 3.12913 0.00000 -0.00000 0.00003 0.00003 3.12916 D78 -0.03166 0.00000 0.00005 0.00008 0.00013 -0.03153 D79 -0.01073 -0.00000 -0.00001 -0.00003 -0.00003 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-3.13371 0.00000 0.00001 -0.00001 0.00000 -3.13371 D99 3.13813 -0.00000 0.00000 -0.00004 -0.00004 3.13810 D100 0.00457 -0.00000 0.00001 -0.00006 -0.00005 0.00452 D101 -3.12560 -0.00000 -0.00004 -0.00012 -0.00015 -3.12576 D102 0.01403 0.00000 -0.00000 -0.00009 -0.00009 0.01395 D103 -0.00007 0.00000 0.00007 0.00008 0.00015 0.00007 D104 3.13956 0.00000 0.00010 0.00011 0.00021 3.13977 D105 -0.01326 0.00000 0.00012 0.00016 0.00027 -0.01299 D106 3.12536 0.00000 0.00000 0.00012 0.00012 3.12549 D107 -3.13838 0.00000 0.00001 -0.00005 -0.00004 -3.13841 D108 0.00024 0.00000 -0.00010 -0.00008 -0.00019 0.00006 D109 3.14131 0.00000 0.00000 -0.00002 -0.00002 3.14129 D110 -0.00012 -0.00000 -0.00001 -0.00003 -0.00003 -0.00015 D111 0.00169 -0.00000 -0.00003 -0.00005 -0.00008 0.00160 D112 -3.13974 -0.00000 -0.00004 -0.00006 -0.00010 -3.13984 D113 -3.14128 0.00000 -0.00004 -0.00003 -0.00007 -3.14134 D114 -0.00011 -0.00000 -0.00002 0.00002 -0.00001 -0.00012 D115 0.00014 0.00000 -0.00003 -0.00002 -0.00005 0.00009 D116 3.14131 0.00000 -0.00001 0.00002 0.00001 3.14132 D117 0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00004 D118 -3.14079 -0.00000 0.00000 0.00003 0.00003 -3.14076 D119 -3.14114 -0.00000 -0.00002 -0.00002 -0.00004 -3.14118 D120 0.00124 -0.00000 -0.00001 -0.00002 -0.00003 0.00121 D121 3.13845 0.00000 -0.00004 -0.00000 -0.00004 3.13841 D122 -0.00022 0.00000 0.00007 0.00003 0.00011 -0.00011 D123 -0.00391 0.00000 -0.00005 -0.00001 -0.00006 -0.00396 D124 3.14061 0.00000 0.00007 0.00003 0.00009 3.14070 Item Value Threshold Converged? Maximum Force 0.000089 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.006928 0.000006 NO RMS Displacement 0.000940 0.000004 NO Predicted change in Energy=-2.547650D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964438 7.971306 6.689480 2 9 0 -2.005797 10.809992 2.800888 3 9 0 2.376689 9.376895 -0.045401 4 8 0 1.081767 8.428249 4.467816 5 7 0 1.114308 11.196145 5.095318 6 7 0 2.111047 10.923337 5.961384 7 7 0 2.710521 12.599618 4.567001 8 7 0 -0.487645 7.381631 6.489388 9 7 0 3.762995 4.217705 11.976787 10 6 0 3.041777 11.789709 5.604427 11 6 0 1.489310 12.192450 4.272813 12 6 0 -0.111053 10.432749 5.112081 13 6 0 -0.056189 9.193345 4.178733 14 6 0 -1.351562 8.339055 4.375128 15 6 0 -1.360604 7.114505 3.453069 16 6 0 -1.473477 7.891277 5.804842 17 6 0 -2.183828 7.275659 8.047051 18 6 0 -0.863595 7.033176 7.767866 19 6 0 2.979915 4.698093 11.264881 20 6 0 0.124223 6.441348 8.679830 21 6 0 -0.113137 6.368920 10.059845 22 6 0 0.817225 5.796148 10.910398 23 6 0 2.015773 5.288025 10.390408 24 6 0 2.268416 5.362810 9.014638 25 6 0 1.328491 5.934881 8.172421 26 6 0 0.062949 9.648901 2.729681 27 6 0 1.179591 9.297448 1.970999 28 6 0 1.290861 9.730836 0.659029 29 6 0 0.322936 10.514660 0.051314 30 6 0 -0.795800 10.872526 0.796016 31 6 0 -0.904917 10.438606 2.106631 32 1 0 3.992658 11.842145 6.117511 33 1 0 0.848828 12.585811 3.495628 34 1 0 0.913183 7.994280 5.326068 35 1 0 -2.212140 8.971103 4.138370 36 1 0 -2.734001 7.066661 8.953276 37 1 0 -1.025911 6.779356 10.479262 38 1 0 0.626921 5.746820 11.977092 39 1 0 3.196595 4.970263 8.613258 40 1 0 1.518958 5.987093 7.106318 41 1 0 1.955986 8.687124 2.415146 42 1 0 0.444806 10.834933 -0.977248 43 1 0 -1.585643 11.483545 0.373145 44 1 0 -0.938852 11.086129 4.831051 45 1 0 -0.258032 10.107658 6.143616 46 1 0 -0.475995 6.499808 3.634695 47 1 0 -2.251738 6.507885 3.633439 48 1 0 -1.361739 7.422394 2.404576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909000 0.000000 3 F 8.709876 5.418608 0.000000 4 O 4.638573 4.240801 4.790186 0.000000 5 N 5.438484 3.892117 5.597345 2.838321 0.000000 6 N 5.916515 5.191337 6.208343 3.084741 1.348326 7 N 7.624392 5.344677 5.636634 4.479174 2.190149 8 N 2.553871 5.259609 7.408709 2.764999 4.365799 9 N 9.343633 12.685990 13.155687 9.016780 10.152280 10 C 7.199455 5.856422 6.179367 4.053756 2.080060 11 C 6.595013 4.036524 5.230847 3.791217 1.345275 12 C 4.085180 3.012305 5.822655 2.419900 1.443801 13 C 4.031766 2.883223 4.878104 1.401387 2.494273 14 C 2.844791 3.001963 5.875206 2.436726 3.842154 15 C 3.712243 3.807656 5.596880 2.953101 5.047965 16 C 1.735498 4.222085 7.159342 2.933470 4.257018 17 C 1.713556 6.328146 9.523722 4.980311 5.912752 18 C 2.540973 6.343488 8.777221 4.076885 5.327751 19 C 8.184348 11.569434 12.254695 7.982301 9.152523 20 C 3.980212 7.627843 9.477378 4.754549 6.036315 21 C 4.696479 8.717669 10.833428 6.077781 7.032443 22 C 6.070291 9.943452 11.631132 6.964539 7.941246 23 C 6.760130 10.211070 11.214064 6.768344 7.984767 24 C 6.292326 9.303299 9.910041 5.610584 7.121856 25 C 4.977487 7.983580 8.970997 4.472344 6.098798 26 C 5.259221 2.373376 3.623322 2.355651 3.015884 27 C 6.418387 3.622596 2.346322 2.645594 3.656594 28 C 7.587480 4.076774 1.341834 4.030795 4.675356 29 C 7.832032 3.615297 2.349843 4.943119 5.150987 30 C 6.917585 2.342544 3.606880 4.793940 4.715637 31 C 5.597473 1.353461 4.065392 3.682885 3.685564 32 H 7.981962 6.931578 6.831566 4.780111 3.122033 33 H 6.784935 3.432940 5.017011 4.276065 2.135570 34 H 4.110397 4.777574 5.736389 0.976395 3.216463 35 H 2.841428 2.283188 6.223018 3.354556 4.114828 36 H 2.448725 7.238418 10.603421 6.044284 6.837102 37 H 4.420529 8.727178 11.361929 6.580170 7.285288 38 H 6.767942 10.806000 12.679885 7.986625 8.791559 39 H 7.117971 9.744279 9.750027 5.797832 7.448049 40 H 4.920538 7.363490 7.960751 3.621060 5.598400 41 H 6.556897 4.511218 2.589801 2.246047 3.766554 42 H 8.865778 4.503375 2.593527 5.987200 6.120029 43 H 7.357512 2.554239 4.507020 5.763353 5.447132 44 H 4.154381 2.310019 6.139551 3.358447 2.073018 45 H 3.490931 3.836898 6.766071 2.724662 2.041335 46 H 4.205872 4.649002 5.473440 2.615262 5.168952 47 H 3.462503 4.388821 6.571714 3.936526 5.953749 48 H 4.607640 3.470979 4.878351 3.352524 5.254721 6 7 8 9 10 6 N 0.000000 7 N 2.261326 0.000000 8 N 4.424440 6.414923 0.000000 9 N 9.158576 11.236953 7.628231 0.000000 10 C 1.320711 1.357180 5.715866 9.922821 0.000000 11 C 2.201925 1.320488 5.653807 11.318896 2.084598 12 C 2.428933 3.599127 3.368697 10.037889 3.467576 13 C 3.296608 4.405467 2.967758 10.007637 4.286153 14 C 4.602649 5.889799 2.476512 10.046365 5.720107 15 C 5.731597 6.921082 3.170592 10.358402 6.772506 16 C 4.697521 6.419234 1.303920 8.888683 5.968706 17 C 6.008453 8.025581 2.305337 7.756198 7.324616 18 C 5.219696 7.348818 1.377412 6.859098 6.523574 19 C 8.224091 10.361866 6.483107 1.162238 9.073896 20 C 5.605858 7.844017 2.461005 5.390285 6.824602 21 C 6.518212 8.773026 3.730148 4.829781 7.693451 22 C 7.242568 9.492654 4.874604 3.508023 8.308113 23 C 7.168129 9.373054 5.086083 2.591325 8.138194 24 C 6.345596 8.505783 4.248340 3.509894 7.316602 25 C 5.512329 7.702454 2.867758 4.832050 6.618834 26 C 4.032715 4.369453 4.424824 11.344478 4.660541 27 C 4.408434 4.470716 5.183230 11.514927 4.783399 28 C 5.496338 5.051494 6.532606 12.829564 5.635745 29 C 6.188157 5.517159 7.205673 13.917707 6.313075 30 C 5.927340 5.431156 6.685491 13.786910 6.220051 31 C 4.918345 4.877990 5.359830 12.566184 5.443937 32 H 2.099772 2.149819 6.333055 9.618521 1.081748 33 H 3.230630 2.148007 6.150793 12.265710 3.144812 34 H 3.227674 5.001575 1.921190 8.161863 4.360468 35 H 5.081785 6.130452 3.320782 10.942478 6.139830 36 H 6.877489 8.916045 3.349040 7.711623 8.178117 37 H 6.886530 9.098968 4.070818 5.633671 8.087876 38 H 8.073890 10.305906 5.833503 3.489005 9.108178 39 H 6.606810 8.649597 4.888675 3.492919 7.455325 40 H 5.101759 7.182858 2.520276 5.646937 6.184255 41 H 4.195294 4.528511 4.926976 10.708220 4.580010 42 H 7.136441 6.243899 8.279216 14.919957 7.139629 43 H 6.723672 6.106642 7.445786 14.698465 6.990927 44 H 3.256690 3.959583 4.083746 10.970148 4.115646 45 H 2.512185 4.184243 2.757445 9.213364 3.742828 46 H 5.627955 6.944838 2.987812 9.631590 6.651137 47 H 6.629437 7.912318 3.468703 10.537238 7.733289 48 H 6.080109 6.932751 4.177486 11.320784 6.978785 11 12 13 14 15 11 C 0.000000 12 C 2.522316 0.000000 13 C 3.375211 1.552505 0.000000 14 C 4.788494 2.542738 1.564089 0.000000 15 C 5.880435 3.914645 2.559231 1.532905 0.000000 16 C 5.442913 2.965670 2.519586 1.503147 2.479304 17 C 7.204973 4.783060 4.813340 3.912352 4.669940 18 C 6.661056 4.379111 4.266158 3.667984 4.344088 19 C 10.357427 8.960877 8.924052 8.915548 9.257622 20 C 7.372953 5.358682 5.278817 4.930486 5.475115 21 C 8.364872 6.402741 6.524423 6.142568 6.764729 22 C 9.242398 7.481996 7.590726 7.340284 7.879896 23 C 9.239762 7.671526 7.624268 7.538656 7.928595 24 C 8.350802 6.826134 6.592630 6.594493 6.867989 25 C 7.374956 5.627503 5.337085 5.232798 5.558329 26 C 3.299303 2.514065 1.523639 2.534567 2.995489 27 C 3.711510 3.580652 2.532209 3.620095 3.662562 28 C 4.377026 4.720987 3.806804 4.767478 4.656406 29 C 4.690039 5.080002 4.350311 5.121774 5.095812 30 C 4.364864 4.392118 3.848304 4.420112 4.636988 31 C 3.674321 3.108534 2.562152 3.123089 3.615272 32 H 3.129277 4.453956 5.212308 6.623309 7.622810 33 H 1.081188 2.858315 3.576942 4.863144 5.900728 34 H 4.366451 2.653485 1.921931 2.480368 3.074449 35 H 4.908755 2.738447 2.167751 1.093679 2.154463 36 H 8.125073 5.741532 5.872795 4.948694 5.669285 37 H 8.610919 6.556743 6.816477 6.308658 7.042140 38 H 10.081953 8.344514 8.553337 8.271876 8.858882 39 H 8.597340 7.282687 6.933977 7.070802 7.210644 40 H 6.821736 5.137877 4.618647 4.607712 4.786352 41 H 3.994499 3.820120 2.723114 3.860382 3.814470 42 H 5.522407 6.127859 5.434147 6.172866 6.060429 43 H 5.016502 5.073076 4.697525 5.094946 5.350242 44 H 2.726086 1.091391 2.187977 2.815069 4.224987 45 H 3.301434 1.091491 2.176574 2.729710 4.172970 46 H 6.056054 4.217094 2.779812 2.167415 1.092416 47 H 6.835094 4.708872 3.511335 2.171083 1.092996 48 H 5.862783 4.237574 2.826369 2.173349 1.092764 16 17 18 19 20 16 C 0.000000 17 C 2.431273 0.000000 18 C 2.227500 1.371042 0.000000 19 C 7.735706 6.607762 5.696868 0.000000 20 C 3.594509 2.534479 1.468919 4.228050 0.000000 21 C 4.719444 3.026760 2.501518 3.716281 1.402151 22 C 5.975248 4.403865 3.772387 2.451247 2.423215 23 C 6.322911 5.203716 4.267791 1.429088 2.798963 24 C 5.540550 4.941426 3.762188 2.451871 2.423408 25 C 4.157396 3.761621 2.484987 3.717547 1.401512 26 C 3.860888 6.241370 5.751852 10.289257 6.759913 27 C 4.869747 7.233161 6.550206 10.524802 7.367464 28 C 6.124127 8.525504 7.902823 11.860249 8.747287 29 C 6.573608 8.983697 8.548319 12.908760 9.543723 30 C 5.868170 8.212282 7.959390 12.727010 9.090451 31 C 4.526467 6.850433 6.606681 11.485597 7.761710 32 H 6.751721 7.919905 7.030864 8.863325 7.120314 33 H 5.724004 7.623002 7.212224 11.274703 8.071892 34 H 2.436386 4.184691 3.169075 7.099699 3.779123 35 H 2.118673 4.260648 4.329824 9.798123 5.699396 36 H 3.490208 1.080563 2.214664 6.603217 2.938577 37 H 4.825649 2.739113 2.728084 4.582084 2.162178 38 H 6.863457 5.067828 4.646928 2.672762 3.406907 39 H 6.182968 5.880850 4.632002 2.674347 3.407051 40 H 3.778151 4.031873 2.684864 4.592337 2.151179 41 H 4.887189 7.130823 6.271937 9.761076 6.902545 42 H 7.638171 10.050678 9.625086 13.926855 10.614402 43 H 6.513087 8.772284 8.660775 13.620447 9.866530 44 H 3.382480 5.139290 5.005694 9.877140 6.125130 45 H 2.550376 3.918159 3.529495 8.122502 4.474408 46 H 2.764180 4.794530 4.185428 8.567918 5.081049 47 H 2.689694 4.480408 4.392761 9.427855 5.578143 48 H 3.434260 5.703935 5.400417 10.236053 6.522985 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410366 1.401819 0.000000 24 C 2.788639 2.426447 1.400773 0.000000 25 C 2.414343 2.788756 2.410445 1.385660 0.000000 26 C 8.032471 9.073961 9.028704 7.920564 6.709617 27 C 8.699244 9.607459 9.362751 8.141238 7.055966 28 C 10.082115 10.990754 10.722118 9.479002 8.417942 29 C 10.841957 11.850249 11.708129 10.519868 9.377521 30 C 10.323131 11.431194 11.451810 10.358192 9.127119 31 C 8.968995 10.100718 10.182331 9.140805 7.878163 32 H 7.896565 8.343214 8.069833 7.303981 6.798250 33 H 9.091978 10.053823 10.107296 9.200351 8.144774 34 H 5.109185 6.002144 5.846970 4.729359 3.537701 35 H 6.800077 8.069558 8.398113 7.541429 6.166708 36 H 2.929209 4.249204 5.271551 5.284983 4.288882 37 H 1.085138 2.133008 3.388776 3.873540 3.402626 38 H 2.147214 1.084659 2.158002 3.408534 3.873382 39 H 3.873394 3.408862 2.157215 1.084765 2.148171 40 H 3.396004 3.872972 3.394225 2.143152 1.084241 41 H 8.252076 9.045652 8.669616 7.396078 6.412083 42 H 11.919480 12.916818 12.745969 11.537221 10.416710 43 H 11.052594 12.212861 12.316664 11.269098 10.005426 44 H 7.090427 8.247798 8.558871 7.781089 6.545300 45 H 5.416272 6.516710 6.814271 6.094201 4.903588 46 H 6.436719 7.423167 7.301848 6.145595 4.915920 47 H 6.774335 7.929643 8.084326 7.120413 5.809366 48 H 7.827640 8.929813 8.929536 7.817469 6.535906 26 27 28 29 30 26 C 0.000000 27 C 1.394994 0.000000 28 C 2.408751 1.386172 0.000000 29 C 2.826798 2.429127 1.385848 0.000000 30 C 2.444130 2.786329 2.382514 1.390763 0.000000 31 C 1.395919 2.380297 2.723587 2.395357 1.384884 32 H 5.632967 5.619821 6.446111 7.213031 7.224112 33 H 3.135239 3.639675 4.048774 4.053336 3.595560 34 H 3.194040 3.609115 4.993949 5.875691 5.632610 35 H 2.760406 4.038296 4.995400 5.051060 4.097896 36 H 7.295480 8.309321 9.596451 10.023896 9.207721 37 H 8.335221 9.143061 10.512642 11.158584 10.515334 38 H 10.052806 10.631759 12.017144 12.847136 12.381981 39 H 8.144069 8.180002 9.463860 10.597412 10.577580 40 H 5.889291 6.119242 7.458899 8.467728 8.309361 41 H 2.146517 1.082843 2.148412 3.405061 3.869094 42 H 3.910730 3.405280 2.147613 1.084143 2.164482 43 H 3.411310 3.870230 3.380531 2.164483 1.084443 44 H 2.735870 3.983350 4.920793 4.976402 4.043216 45 H 3.459543 4.487085 5.711546 6.133460 5.428724 46 H 3.320587 3.651800 4.734545 5.440400 5.223125 47 H 4.005064 4.724340 5.637778 5.959431 5.405628 48 H 2.663224 3.187817 3.925828 4.235338 3.848528 31 32 33 34 35 31 C 0.000000 32 H 6.484082 0.000000 33 H 3.100875 4.160646 0.000000 34 H 4.432267 4.991554 4.943361 0.000000 35 H 2.826722 7.117541 4.780037 3.483167 0.000000 36 H 7.848064 8.723231 8.548895 5.226764 5.204091 37 H 9.138145 8.357196 9.273657 5.638398 6.813062 38 H 11.035642 9.100322 10.897535 7.026318 8.938783 39 H 9.437233 7.354266 9.470941 5.016400 8.079961 40 H 7.119551 6.432617 7.551771 2.750464 5.624422 41 H 3.368625 5.273490 4.194402 3.168744 4.519227 42 H 3.389563 7.996082 4.820314 6.929681 6.058281 43 H 2.135476 8.015221 4.109932 6.553667 4.569658 44 H 2.800519 5.152312 2.688531 3.637940 2.564061 45 H 4.101858 4.591022 3.791863 2.550783 3.021806 46 H 4.246538 7.394173 6.230083 2.650284 3.061893 47 H 4.426696 8.580059 6.824492 3.884725 2.514750 48 H 3.065125 7.873350 5.721702 3.746657 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.308409 0.000000 38 H 4.709696 2.457942 0.000000 39 H 6.299402 4.958260 4.303678 0.000000 40 H 4.760712 4.298928 4.957610 2.473717 0.000000 41 H 8.207864 8.806886 10.091710 7.332855 5.430309 42 H 11.086930 12.241827 13.918944 11.573440 9.486801 43 H 9.718346 11.161375 13.132290 11.540888 9.229580 44 H 6.030873 7.103391 9.056808 8.295229 6.100643 45 H 4.824135 5.519516 7.336858 6.665314 4.589504 46 H 5.805791 6.872310 8.448609 6.372873 4.036692 47 H 5.370798 6.960003 8.859032 7.539709 5.152695 48 H 6.700382 8.107208 9.919444 8.083259 5.697796 41 42 43 44 45 41 H 0.000000 42 H 4.290115 0.000000 43 H 4.953067 2.523288 0.000000 44 H 4.468994 5.976115 4.522080 0.000000 45 H 4.563034 7.192331 6.078977 1.773062 0.000000 46 H 3.490871 6.396187 6.058602 4.762336 4.399861 47 H 4.892674 6.874092 5.985849 4.911035 4.820189 48 H 3.550627 5.132813 4.546404 4.414700 4.733839 46 47 48 46 H 0.000000 47 H 1.775762 0.000000 48 H 1.774514 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306726 0.0724460 0.0656088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9981722251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000217 0.000227 -0.000213 Rot= 1.000000 -0.000007 -0.000003 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3128 1504. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674624 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000022041 0.000028672 0.000005153 2 9 0.000009629 -0.000002502 -0.000007721 3 9 0.000026984 -0.000007755 -0.000014244 4 8 0.000012857 -0.000001229 0.000001614 5 7 -0.000042339 0.000055197 -0.000033316 6 7 0.000017463 0.000013486 0.000001438 7 7 0.000020569 0.000008799 0.000014972 8 7 -0.000044854 0.000009632 -0.000005035 9 7 0.000000936 -0.000009794 -0.000002254 10 6 0.000018387 -0.000013341 0.000012238 11 6 -0.000027057 -0.000059344 0.000003282 12 6 -0.000002731 -0.000051162 -0.000008360 13 6 -0.000030406 0.000052496 -0.000023201 14 6 -0.000015106 -0.000007159 0.000001845 15 6 0.000020704 0.000004510 -0.000000486 16 6 0.000068308 -0.000023709 -0.000011293 17 6 0.000001484 -0.000011654 -0.000022137 18 6 0.000012468 -0.000002854 0.000024885 19 6 0.000007275 0.000010933 0.000011922 20 6 0.000001843 0.000001250 0.000006680 21 6 0.000000179 -0.000002508 -0.000034271 22 6 0.000032003 -0.000016508 -0.000002149 23 6 -0.000019398 0.000000618 -0.000001080 24 6 0.000002805 -0.000006985 0.000017011 25 6 -0.000018626 0.000013009 0.000007178 26 6 0.000001630 -0.000020498 0.000015549 27 6 0.000004126 0.000004398 -0.000002581 28 6 -0.000036540 0.000012649 0.000039480 29 6 0.000006868 -0.000007040 -0.000012781 30 6 0.000004566 -0.000001374 -0.000006542 31 6 -0.000003408 0.000017810 0.000033340 32 1 0.000004310 0.000003309 0.000000842 33 1 -0.000006770 0.000004965 0.000001147 34 1 0.000000698 -0.000001960 -0.000012525 35 1 -0.000002917 -0.000004343 -0.000000155 36 1 0.000005478 -0.000000452 -0.000003149 37 1 -0.000000243 -0.000003285 -0.000001229 38 1 0.000004157 -0.000002140 -0.000005426 39 1 -0.000006324 0.000001413 0.000006232 40 1 -0.000007437 0.000003963 -0.000000568 41 1 0.000005921 -0.000001014 -0.000006469 42 1 -0.000001677 0.000001869 0.000002622 43 1 0.000000896 0.000000800 0.000001590 44 1 0.000005198 0.000009632 -0.000004532 45 1 0.000007081 0.000005138 0.000009196 46 1 -0.000007166 -0.000002722 -0.000003892 47 1 -0.000009415 -0.000004428 0.000000734 48 1 -0.000000368 0.000001214 0.000006447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068308 RMS 0.000017124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041814 RMS 0.000009436 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.81D-07 DEPred=-2.55D-07 R= 7.10D-01 Trust test= 7.10D-01 RLast= 5.01D-03 DXMaxT set to 1.06D-01 ITU= 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00239 0.00310 0.00341 0.00742 0.00914 Eigenvalues --- 0.00967 0.01113 0.01301 0.01597 0.01633 Eigenvalues --- 0.01801 0.01872 0.02042 0.02072 0.02078 Eigenvalues --- 0.02140 0.02147 0.02169 0.02183 0.02183 Eigenvalues --- 0.02191 0.02212 0.02214 0.02219 0.02236 Eigenvalues --- 0.02243 0.02254 0.02263 0.02267 0.02269 Eigenvalues --- 0.02395 0.02467 0.02496 0.02536 0.03076 Eigenvalues --- 0.04284 0.04485 0.04826 0.05151 0.05440 Eigenvalues --- 0.05582 0.05622 0.05754 0.05957 0.06416 Eigenvalues --- 0.06938 0.08172 0.08450 0.09637 0.12716 Eigenvalues --- 0.15273 0.15715 0.15752 0.15973 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16006 0.16022 0.16175 0.16661 0.18186 Eigenvalues --- 0.18899 0.19611 0.20719 0.21957 0.22061 Eigenvalues --- 0.22326 0.22805 0.22902 0.23368 0.23648 Eigenvalues --- 0.23951 0.24605 0.24851 0.24918 0.24981 Eigenvalues --- 0.24996 0.25038 0.25278 0.25641 0.25900 Eigenvalues --- 0.27151 0.27750 0.29230 0.30115 0.30737 Eigenvalues --- 0.31217 0.32588 0.33416 0.34365 0.34460 Eigenvalues --- 0.34528 0.34585 0.34725 0.34789 0.35325 Eigenvalues --- 0.35419 0.35452 0.35476 0.35482 0.35504 Eigenvalues --- 0.35658 0.35831 0.35866 0.35979 0.36093 Eigenvalues --- 0.39082 0.39508 0.41019 0.41716 0.42445 Eigenvalues --- 0.42976 0.43232 0.45503 0.46351 0.46699 Eigenvalues --- 0.46865 0.46963 0.47088 0.47541 0.47696 Eigenvalues --- 0.47997 0.48143 0.50467 0.51098 0.52178 Eigenvalues --- 0.53207 0.53899 0.54386 0.56749 0.59923 Eigenvalues --- 0.63398 0.65289 1.26335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.72098067D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00018 0.26773 -0.13272 -0.35199 0.17435 RFO-DIIS coefs: 0.20852 -0.06005 -0.12140 -0.00537 0.02073 Iteration 1 RMS(Cart)= 0.00115760 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00002 0.00004 0.00004 0.00009 3.27970 R2 3.23815 0.00000 0.00002 -0.00001 0.00002 3.23817 R3 2.55767 -0.00001 0.00004 -0.00006 -0.00002 2.55765 R4 2.53570 0.00003 -0.00006 0.00012 0.00006 2.53576 R5 2.64824 0.00001 -0.00019 0.00022 0.00004 2.64828 R6 1.84512 -0.00001 -0.00017 0.00006 -0.00011 1.84501 R7 2.54797 0.00003 0.00002 0.00001 0.00003 2.54800 R8 2.54220 -0.00004 0.00003 -0.00007 -0.00005 2.54215 R9 2.72839 -0.00001 -0.00008 0.00009 0.00001 2.72840 R10 2.49578 -0.00000 0.00000 -0.00001 -0.00001 2.49577 R11 2.56470 0.00000 -0.00002 0.00003 0.00001 2.56471 R12 2.49536 0.00004 -0.00002 0.00005 0.00003 2.49539 R13 2.46405 -0.00002 -0.00002 -0.00003 -0.00005 2.46400 R14 2.60293 0.00001 0.00002 -0.00000 0.00002 2.60295 R15 2.19631 0.00000 -0.00002 0.00003 0.00001 2.19632 R16 2.04421 0.00000 0.00001 -0.00000 0.00000 2.04421 R17 2.04315 0.00001 0.00001 -0.00001 0.00001 2.04316 R18 2.93381 -0.00002 -0.00002 -0.00006 -0.00008 2.93372 R19 2.06243 0.00000 0.00003 -0.00003 -0.00000 2.06243 R20 2.06262 0.00001 0.00002 -0.00002 0.00001 2.06262 R21 2.95570 0.00000 -0.00011 0.00009 -0.00002 2.95568 R22 2.87926 -0.00004 -0.00004 -0.00008 -0.00011 2.87915 R23 2.89677 -0.00000 -0.00002 0.00002 -0.00000 2.89677 R24 2.84054 -0.00000 0.00005 -0.00008 -0.00004 2.84050 R25 2.06675 -0.00000 0.00003 -0.00002 0.00000 2.06675 R26 2.06437 -0.00000 -0.00000 -0.00001 -0.00001 2.06435 R27 2.06546 0.00001 0.00000 0.00002 0.00002 2.06548 R28 2.06502 -0.00001 0.00002 -0.00003 -0.00001 2.06502 R29 2.59089 -0.00001 -0.00001 0.00001 -0.00000 2.59089 R30 2.04197 -0.00001 0.00001 -0.00002 -0.00001 2.04196 R31 2.77586 0.00001 -0.00001 0.00003 0.00002 2.77588 R32 2.70058 0.00001 0.00002 -0.00001 0.00001 2.70059 R33 2.64968 -0.00002 -0.00001 -0.00001 -0.00002 2.64966 R34 2.64847 -0.00002 -0.00001 -0.00001 -0.00001 2.64846 R35 2.61649 0.00002 -0.00003 0.00005 0.00003 2.61652 R36 2.05061 -0.00000 0.00001 -0.00002 -0.00001 2.05061 R37 2.64905 -0.00003 0.00001 -0.00004 -0.00004 2.64902 R38 2.04971 -0.00001 0.00001 -0.00002 -0.00001 2.04970 R39 2.64708 -0.00001 -0.00001 -0.00000 -0.00001 2.64706 R40 2.61852 0.00002 -0.00002 0.00004 0.00002 2.61854 R41 2.04991 -0.00001 0.00001 -0.00003 -0.00001 2.04989 R42 2.04892 -0.00000 0.00000 -0.00001 -0.00000 2.04891 R43 2.63616 -0.00000 -0.00001 0.00001 0.00000 2.63616 R44 2.63791 -0.00001 -0.00002 -0.00001 -0.00003 2.63788 R45 2.61949 -0.00002 0.00002 -0.00005 -0.00003 2.61945 R46 2.04628 0.00000 -0.00000 0.00001 0.00000 2.04628 R47 2.61887 -0.00000 0.00000 -0.00000 0.00000 2.61888 R48 2.62816 0.00000 0.00001 -0.00001 -0.00000 2.62816 R49 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R50 2.61705 0.00001 -0.00002 0.00004 0.00002 2.61707 R51 2.04930 -0.00000 0.00000 -0.00001 -0.00000 2.04930 A1 1.56455 -0.00001 0.00007 -0.00012 -0.00004 1.56451 A2 1.85853 0.00000 -0.00028 0.00037 0.00009 1.85862 A3 1.91399 -0.00001 -0.00006 0.00007 0.00001 1.91401 A4 2.10943 0.00000 0.00005 -0.00010 -0.00005 2.10938 A5 2.25914 0.00000 0.00001 0.00001 0.00003 2.25917 A6 1.78710 0.00002 0.00010 -0.00012 -0.00002 1.78709 A7 1.78443 0.00001 0.00011 -0.00013 -0.00002 1.78442 A8 1.96038 0.00002 0.00004 -0.00001 0.00003 1.96041 A9 2.01093 -0.00002 -0.00012 0.00014 0.00002 2.01095 A10 2.12124 0.00001 0.00006 -0.00006 0.00000 2.12125 A11 2.15099 0.00001 0.00006 -0.00008 -0.00002 2.15097 A12 1.92831 0.00000 -0.00003 0.00004 0.00001 1.92832 A13 2.14576 -0.00000 0.00003 -0.00001 0.00002 2.14578 A14 2.20907 0.00000 0.00001 -0.00003 -0.00002 2.20905 A15 1.96615 -0.00001 -0.00004 -0.00001 -0.00005 1.96610 A16 1.90096 -0.00001 0.00000 -0.00012 -0.00012 1.90084 A17 1.85744 0.00000 0.00005 -0.00003 0.00002 1.85746 A18 1.92829 0.00000 -0.00006 0.00006 0.00000 1.92830 A19 1.91256 0.00001 0.00003 0.00007 0.00011 1.91267 A20 1.89602 0.00000 0.00002 0.00003 0.00005 1.89607 A21 1.91828 0.00001 0.00015 -0.00014 0.00001 1.91829 A22 1.92668 -0.00000 -0.00008 0.00009 0.00001 1.92668 A23 1.87122 -0.00001 -0.00017 0.00008 -0.00010 1.87112 A24 1.90846 -0.00000 0.00005 -0.00001 0.00004 1.90849 A25 1.91328 -0.00001 0.00005 -0.00004 0.00001 1.91329 A26 1.92568 0.00002 0.00001 0.00003 0.00004 1.92572 A27 1.94516 0.00001 -0.00009 0.00012 0.00003 1.94518 A28 1.92763 0.00000 0.00012 -0.00017 -0.00005 1.92758 A29 1.88478 -0.00000 -0.00008 0.00013 0.00004 1.88482 A30 1.91100 -0.00000 -0.00004 0.00006 0.00002 1.91102 A31 1.90372 -0.00000 -0.00000 -0.00004 -0.00004 1.90367 A32 1.89045 -0.00000 0.00011 -0.00010 0.00000 1.89046 A33 1.92274 0.00001 -0.00009 0.00018 0.00009 1.92283 A34 1.92720 -0.00000 0.00001 -0.00007 -0.00006 1.92714 A35 1.93058 -0.00001 0.00007 -0.00007 -0.00001 1.93057 A36 1.89703 -0.00000 -0.00000 -0.00003 -0.00003 1.89701 A37 1.89537 -0.00000 -0.00002 0.00004 0.00001 1.89539 A38 1.89006 0.00000 0.00004 -0.00005 -0.00001 1.89005 A39 1.98225 -0.00000 -0.00008 0.00009 0.00001 1.98226 A40 2.14215 -0.00003 -0.00002 -0.00012 -0.00014 2.14201 A41 2.15851 0.00004 0.00010 0.00003 0.00013 2.15864 A42 1.92745 0.00001 -0.00008 0.00013 0.00005 1.92750 A43 2.10715 -0.00000 0.00006 -0.00006 0.00001 2.10716 A44 2.24831 -0.00001 0.00002 -0.00007 -0.00005 2.24826 A45 1.99006 -0.00002 0.00005 -0.00009 -0.00004 1.99002 A46 2.08820 0.00001 -0.00003 0.00005 0.00001 2.08822 A47 2.20482 0.00001 -0.00002 0.00004 0.00002 2.20485 A48 2.11532 0.00002 0.00004 0.00003 0.00007 2.11539 A49 2.09285 -0.00000 -0.00003 0.00001 -0.00003 2.09282 A50 2.07501 -0.00001 -0.00000 -0.00004 -0.00004 2.07497 A51 2.10857 0.00001 -0.00000 0.00002 0.00002 2.10859 A52 2.09817 -0.00000 -0.00000 0.00001 0.00001 2.09818 A53 2.07629 -0.00000 0.00000 -0.00003 -0.00003 2.07627 A54 2.09046 0.00001 0.00002 -0.00001 0.00001 2.09047 A55 2.10023 0.00000 0.00001 -0.00002 -0.00001 2.10023 A56 2.09246 -0.00001 -0.00004 0.00003 -0.00001 2.09245 A57 2.09379 0.00001 0.00003 -0.00001 0.00002 2.09381 A58 2.09595 0.00001 0.00001 -0.00001 0.00000 2.09595 A59 2.09344 -0.00001 -0.00004 0.00002 -0.00002 2.09342 A60 2.09054 0.00001 0.00003 -0.00003 0.00000 2.09055 A61 2.09257 -0.00001 -0.00004 0.00003 -0.00001 2.09256 A62 2.10007 0.00000 0.00001 0.00000 0.00001 2.10008 A63 2.10830 0.00001 -0.00001 0.00004 0.00003 2.10833 A64 2.08235 -0.00001 -0.00003 -0.00004 -0.00007 2.08228 A65 2.09251 0.00001 0.00004 0.00001 0.00004 2.09255 A66 2.09960 -0.00001 -0.00001 0.00003 0.00003 2.09963 A67 2.14054 0.00000 -0.00002 -0.00002 -0.00004 2.14050 A68 2.04293 0.00001 0.00002 -0.00001 0.00001 2.04294 A69 2.09466 -0.00000 -0.00000 -0.00001 -0.00002 2.09465 A70 2.08617 0.00001 -0.00003 0.00011 0.00007 2.08624 A71 2.10235 -0.00001 0.00003 -0.00009 -0.00006 2.10230 A72 2.07072 -0.00001 0.00002 -0.00006 -0.00003 2.07069 A73 2.07620 -0.00000 -0.00000 0.00001 0.00000 2.07620 A74 2.13626 0.00001 -0.00002 0.00005 0.00003 2.13630 A75 2.06298 -0.00001 0.00001 -0.00004 -0.00003 2.06295 A76 2.09972 0.00001 -0.00003 0.00006 0.00003 2.09975 A77 2.12048 0.00000 0.00003 -0.00003 -0.00000 2.12048 A78 2.08232 0.00000 0.00001 0.00000 0.00001 2.08233 A79 2.12006 -0.00000 0.00003 -0.00003 0.00001 2.12007 A80 2.08080 -0.00000 -0.00005 0.00003 -0.00002 2.08079 A81 2.08317 0.00001 0.00002 -0.00002 0.00000 2.08317 A82 2.05280 0.00000 0.00000 0.00001 0.00001 2.05280 A83 2.14722 -0.00001 -0.00002 0.00001 -0.00001 2.14721 A84 3.14068 0.00001 -0.00062 0.00066 0.00004 3.14071 A85 3.14256 0.00001 0.00001 0.00026 0.00027 3.14283 D1 0.00070 -0.00001 -0.00006 -0.00024 -0.00029 0.00041 D2 3.11773 -0.00001 0.00008 -0.00018 -0.00011 3.11762 D3 0.00668 0.00001 0.00016 0.00013 0.00030 0.00698 D4 -3.11176 0.00000 0.00003 -0.00002 0.00001 -3.11175 D5 1.25926 0.00001 0.00006 0.00037 0.00043 1.25968 D6 -0.84733 0.00001 -0.00005 0.00042 0.00037 -0.84696 D7 -2.94548 -0.00000 0.00010 0.00028 0.00038 -2.94510 D8 0.00290 0.00000 -0.00002 0.00009 0.00006 0.00297 D9 3.10998 -0.00001 0.00003 -0.00026 -0.00023 3.10975 D10 -0.00405 -0.00000 -0.00002 -0.00008 -0.00011 -0.00416 D11 -3.13651 0.00000 -0.00015 0.00020 0.00005 -3.13646 D12 -3.10728 0.00000 -0.00009 0.00031 0.00022 -3.10706 D13 0.04345 0.00001 -0.00022 0.00060 0.00038 0.04383 D14 -1.57200 -0.00001 0.00007 -0.00002 0.00005 -1.57195 D15 2.56537 0.00000 0.00017 -0.00000 0.00017 2.56554 D16 0.52428 0.00000 0.00012 0.00004 0.00016 0.52444 D17 1.52751 -0.00001 0.00014 -0.00045 -0.00031 1.52720 D18 -0.61831 -0.00000 0.00024 -0.00043 -0.00019 -0.61850 D19 -2.65940 -0.00000 0.00019 -0.00038 -0.00020 -2.65960 D20 -0.00093 0.00000 0.00007 -0.00007 -0.00000 -0.00093 D21 3.13324 -0.00000 -0.00005 0.00002 -0.00003 3.13321 D22 -0.00139 -0.00000 -0.00008 0.00002 -0.00006 -0.00145 D23 -3.13542 -0.00000 0.00004 -0.00007 -0.00003 -3.13545 D24 0.00320 0.00000 0.00006 0.00004 0.00010 0.00330 D25 3.13524 -0.00000 0.00019 -0.00026 -0.00007 3.13517 D26 -0.00794 0.00001 -0.00007 0.00027 0.00020 -0.00774 D27 -3.12470 0.00001 -0.00020 0.00022 0.00001 -3.12468 D28 0.01340 0.00000 0.00020 -0.00017 0.00004 0.01344 D29 3.14055 -0.00000 0.00000 -0.00008 -0.00008 3.14047 D30 0.91480 0.00000 0.00027 0.00050 0.00077 0.91558 D31 3.03234 0.00000 0.00029 0.00051 0.00081 3.03315 D32 -1.13768 0.00002 0.00037 0.00051 0.00088 -1.13680 D33 3.04526 -0.00001 0.00021 0.00038 0.00058 3.04584 D34 -1.12039 -0.00001 0.00023 0.00039 0.00062 -1.11977 D35 0.99278 0.00000 0.00030 0.00039 0.00069 0.99347 D36 -1.14940 0.00000 0.00022 0.00049 0.00071 -1.14869 D37 0.96813 0.00000 0.00024 0.00051 0.00075 0.96888 D38 3.08130 0.00002 0.00032 0.00051 0.00082 3.08212 D39 -1.04924 0.00001 0.00036 -0.00023 0.00014 -1.04910 D40 1.07907 0.00001 0.00033 -0.00019 0.00014 1.07921 D41 -3.13988 0.00001 0.00048 -0.00033 0.00015 -3.13974 D42 3.12151 -0.00000 0.00020 -0.00010 0.00010 3.12160 D43 -1.03338 -0.00000 0.00017 -0.00006 0.00011 -1.03327 D44 1.03086 -0.00000 0.00032 -0.00021 0.00011 1.03097 D45 1.01588 -0.00000 0.00010 -0.00006 0.00004 1.01592 D46 -3.13900 0.00000 0.00007 -0.00002 0.00005 -3.13895 D47 -1.07476 -0.00000 0.00022 -0.00016 0.00005 -1.07471 D48 -0.01499 0.00000 -0.00004 0.00014 0.00010 -0.01489 D49 -3.13991 0.00001 -0.00012 0.00029 0.00017 -3.13975 D50 2.06667 0.00000 0.00006 -0.00000 0.00006 2.06673 D51 -1.05825 0.00001 -0.00002 0.00014 0.00012 -1.05812 D52 -2.11378 0.00000 0.00016 -0.00003 0.00013 -2.11365 D53 1.04449 0.00001 0.00008 0.00012 0.00020 1.04468 D54 1.00484 0.00000 0.00009 0.00031 0.00039 1.00524 D55 3.10042 0.00000 0.00003 0.00035 0.00038 3.10080 D56 -1.09083 -0.00000 0.00013 0.00019 0.00032 -1.09051 D57 -1.13305 -0.00000 0.00003 0.00039 0.00042 -1.13263 D58 0.96253 0.00000 -0.00003 0.00043 0.00041 0.96294 D59 3.05446 -0.00000 0.00007 0.00028 0.00035 3.05481 D60 3.08425 0.00000 -0.00008 0.00051 0.00043 3.08468 D61 -1.10336 0.00000 -0.00013 0.00055 0.00042 -1.10294 D62 0.98858 -0.00000 -0.00003 0.00039 0.00036 0.98894 D63 2.36357 -0.00001 -0.00099 -0.00005 -0.00104 2.36253 D64 -0.80508 -0.00001 -0.00085 0.00001 -0.00083 -0.80591 D65 -1.77131 -0.00000 -0.00106 0.00003 -0.00102 -1.77233 D66 1.34323 0.00000 -0.00091 0.00010 -0.00082 1.34241 D67 0.30280 -0.00000 -0.00102 -0.00004 -0.00106 0.30174 D68 -2.86584 -0.00000 -0.00088 0.00002 -0.00086 -2.86670 D69 -0.01261 -0.00001 -0.00024 -0.00002 -0.00026 -0.01287 D70 -3.13862 -0.00001 -0.00002 -0.00011 -0.00013 -3.13875 D71 3.10344 0.00000 -0.00010 0.00016 0.00006 3.10350 D72 -0.02257 0.00000 0.00012 0.00006 0.00019 -0.02238 D73 2.87206 0.00001 0.00041 0.00046 0.00087 2.87293 D74 -0.27122 0.00001 0.00034 0.00051 0.00085 -0.27037 D75 -0.28591 0.00001 0.00018 0.00056 0.00074 -0.28517 D76 2.85399 0.00000 0.00011 0.00061 0.00072 2.85472 D77 3.12916 0.00000 -0.00007 0.00009 0.00003 3.12918 D78 -0.03153 0.00000 -0.00008 0.00013 0.00005 -0.03147 D79 -0.01076 0.00000 -0.00000 0.00004 0.00004 -0.01072 D80 3.11173 0.00000 -0.00001 0.00008 0.00007 3.11180 D81 -3.13231 -0.00000 0.00007 -0.00007 -0.00000 -3.13231 D82 0.00131 0.00000 0.00008 -0.00005 0.00003 0.00135 D83 0.00764 -0.00000 0.00000 -0.00002 -0.00002 0.00762 D84 3.14126 -0.00000 0.00002 -0.00000 0.00002 3.14128 D85 0.00633 -0.00000 -0.00001 -0.00002 -0.00003 0.00630 D86 3.13845 -0.00000 0.00001 -0.00003 -0.00002 3.13843 D87 -3.11641 -0.00000 -0.00000 -0.00006 -0.00006 -3.11647 D88 0.01571 -0.00000 0.00002 -0.00007 -0.00005 0.01566 D89 3.13968 -0.00000 0.00006 -0.00007 -0.00002 3.13967 D90 0.00135 -0.00000 0.00002 -0.00003 -0.00000 0.00135 D91 0.00752 -0.00000 0.00004 -0.00006 -0.00003 0.00749 D92 -3.13081 -0.00000 0.00001 -0.00002 -0.00001 -3.13082 D93 3.14043 0.00000 -0.00005 0.00010 0.00004 3.14047 D94 0.00218 0.00000 -0.00005 0.00006 0.00002 0.00220 D95 -0.00443 0.00000 -0.00002 0.00005 0.00003 -0.00441 D96 3.14051 0.00000 -0.00001 0.00002 0.00000 3.14051 D97 -0.00013 -0.00000 0.00001 -0.00003 -0.00002 -0.00015 D98 -3.13371 -0.00000 -0.00001 -0.00004 -0.00005 -3.13376 D99 3.13810 0.00000 0.00000 0.00001 0.00001 3.13810 D100 0.00452 0.00000 -0.00002 -0.00001 -0.00002 0.00449 D101 -3.12576 0.00000 -0.00006 0.00004 -0.00002 -3.12578 D102 0.01395 0.00000 -0.00014 0.00015 0.00001 0.01395 D103 0.00007 -0.00000 0.00002 -0.00010 -0.00009 -0.00001 D104 3.13977 -0.00000 -0.00006 0.00001 -0.00006 3.13972 D105 -0.01299 -0.00000 0.00008 -0.00018 -0.00011 -0.01310 D106 3.12549 0.00000 0.00004 0.00005 0.00009 3.12557 D107 -3.13841 0.00000 -0.00000 -0.00004 -0.00005 -3.13846 D108 0.00006 0.00001 -0.00004 0.00019 0.00015 0.00021 D109 3.14129 0.00000 -0.00001 0.00002 0.00001 3.14130 D110 -0.00015 -0.00000 0.00004 -0.00008 -0.00004 -0.00019 D111 0.00160 -0.00000 0.00007 -0.00009 -0.00002 0.00158 D112 -3.13984 -0.00000 0.00012 -0.00019 -0.00007 -3.13991 D113 -3.14134 0.00000 -0.00002 0.00007 0.00006 -3.14128 D114 -0.00012 -0.00000 0.00003 -0.00003 -0.00000 -0.00013 D115 0.00009 0.00000 -0.00007 0.00017 0.00011 0.00020 D116 3.14132 0.00000 -0.00003 0.00007 0.00005 3.14136 D117 0.00004 -0.00000 0.00004 -0.00009 -0.00005 -0.00001 D118 -3.14076 -0.00000 0.00005 -0.00009 -0.00004 -3.14080 D119 -3.14118 0.00000 0.00000 0.00001 0.00002 -3.14117 D120 0.00121 0.00000 0.00001 0.00001 0.00002 0.00123 D121 3.13841 0.00000 -0.00003 0.00014 0.00011 3.13852 D122 -0.00011 -0.00000 0.00001 -0.00009 -0.00008 -0.00020 D123 -0.00396 0.00000 -0.00003 0.00014 0.00011 -0.00386 D124 3.14070 -0.00000 0.00000 -0.00009 -0.00009 3.14061 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.005860 0.000006 NO RMS Displacement 0.001158 0.000004 NO Predicted change in Energy=-8.504165D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963783 7.972918 6.690085 2 9 0 -2.005563 10.809906 2.801046 3 9 0 2.377030 9.376811 -0.045081 4 8 0 1.082205 8.428686 4.468097 5 7 0 1.113912 11.197161 5.094456 6 7 0 2.111403 10.925005 5.959888 7 7 0 2.709134 12.601183 4.564615 8 7 0 -0.487423 7.381409 6.489733 9 7 0 3.761970 4.215149 11.976791 10 6 0 3.041485 11.791687 5.602020 11 6 0 1.487903 12.193339 4.271377 12 6 0 -0.110976 10.433018 5.112167 13 6 0 -0.055916 9.193560 4.178975 14 6 0 -1.351120 8.339048 4.375427 15 6 0 -1.359891 7.114329 3.453593 16 6 0 -1.472982 7.891539 5.805209 17 6 0 -2.183509 7.276667 8.047550 18 6 0 -0.863438 7.033370 7.768316 19 6 0 2.979146 4.696179 11.265032 20 6 0 0.124099 6.440987 8.680246 21 6 0 -0.113498 6.367929 10.060175 22 6 0 0.816653 5.794653 10.910642 23 6 0 2.015214 5.286610 10.390657 24 6 0 2.268091 5.361977 9.014969 25 6 0 1.328388 5.934576 8.172848 26 6 0 0.063241 9.648953 2.729938 27 6 0 1.179919 9.297510 1.971301 28 6 0 1.291139 9.730768 0.659302 29 6 0 0.323142 10.514404 0.051459 30 6 0 -0.795581 10.872318 0.796154 31 6 0 -0.904636 10.438587 2.106848 32 1 0 3.992709 11.844702 6.114410 33 1 0 0.846682 12.586247 3.494567 34 1 0 0.913657 7.994449 5.326157 35 1 0 -2.211837 8.970845 4.138503 36 1 0 -2.733683 7.068171 8.953884 37 1 0 -1.026306 6.778237 10.479636 38 1 0 0.626149 5.744868 11.977274 39 1 0 3.196283 4.969489 8.613581 40 1 0 1.519019 5.987301 7.106802 41 1 0 1.956391 8.687279 2.415444 42 1 0 0.444958 10.834546 -0.977148 43 1 0 -1.585479 11.483228 0.373232 44 1 0 -0.939265 11.085919 4.831470 45 1 0 -0.257133 10.108081 6.143871 46 1 0 -0.475418 6.499559 3.635587 47 1 0 -2.251145 6.507821 3.633809 48 1 0 -1.360698 7.422029 2.405050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908290 0.000000 3 F 8.709630 5.418608 0.000000 4 O 4.638423 4.240705 4.790019 0.000000 5 N 5.437773 3.891121 5.596783 2.838624 0.000000 6 N 5.916546 5.190466 6.207021 3.084850 1.348343 7 N 7.623677 5.342960 5.635261 4.479503 2.190146 8 N 2.553896 5.259824 7.408812 2.765417 4.367040 9 N 9.343760 12.686590 13.156224 9.017512 10.155158 10 C 7.199314 5.855087 6.177611 4.053928 2.080053 11 C 6.593907 4.034856 5.230219 3.791557 1.345250 12 C 4.084167 3.012107 5.822624 2.419887 1.443808 13 C 4.031293 2.883121 4.878059 1.401407 2.494197 14 C 2.844709 3.002018 5.875112 2.436738 3.842161 15 C 3.712752 3.807887 5.596795 2.953063 5.047936 16 C 1.735544 4.222026 7.159226 2.933492 4.257268 17 C 1.713566 6.327816 9.523644 4.980414 5.913039 18 C 2.541020 6.343536 8.777330 4.077239 5.328846 19 C 8.184471 11.569963 12.255183 7.983002 9.155210 20 C 3.980273 7.628100 9.477663 4.755115 6.038114 21 C 4.696554 8.718143 10.833849 6.078467 7.034656 22 C 6.070391 9.944005 11.631617 6.965274 7.943770 23 C 6.760244 10.211545 11.214512 6.769037 7.987284 24 C 6.292425 9.303596 9.910362 5.611157 7.124039 25 C 4.977565 7.983754 8.971231 4.472848 6.100599 26 C 5.258777 2.373356 3.623315 2.355533 3.015262 27 C 6.418078 3.622584 2.346308 2.645447 3.656108 28 C 7.587143 4.076745 1.341864 4.030631 4.674645 29 C 7.831627 3.615303 2.349871 4.942984 5.150077 30 C 6.917083 2.342550 3.606893 4.793806 4.714561 31 C 5.596933 1.353451 4.065402 3.682761 3.684532 32 H 7.982161 6.930256 6.829366 4.780225 3.122033 33 H 6.783346 3.430985 5.017126 4.276511 2.135560 34 H 4.110390 4.777534 5.736077 0.976338 3.217321 35 H 2.841100 2.283306 6.222932 3.354591 4.114722 36 H 2.448735 7.237967 10.603329 6.044360 6.837232 37 H 4.420608 8.727774 11.362435 6.580912 7.287495 38 H 6.768027 10.806650 12.680442 7.987403 8.794237 39 H 7.118064 9.744498 9.750286 5.798311 7.450128 40 H 4.920553 7.363405 7.960803 3.621316 5.599669 41 H 6.556751 4.511243 2.589705 2.245987 3.766482 42 H 8.865376 4.503378 2.593577 5.987064 6.119099 43 H 7.356944 2.554234 4.507045 5.763218 5.445962 44 H 4.152577 2.309935 6.140001 3.358462 2.072938 45 H 3.490448 3.837193 6.765848 2.724411 2.041356 46 H 4.206269 4.649398 5.473788 2.615491 5.169308 47 H 3.463407 4.388821 6.571555 3.936621 5.953740 48 H 4.608132 3.471366 4.878004 3.352208 5.254354 6 7 8 9 10 6 N 0.000000 7 N 2.261337 0.000000 8 N 4.426251 6.416393 0.000000 9 N 9.162404 11.241636 7.628260 0.000000 10 C 1.320704 1.357185 5.717672 9.927776 0.000000 11 C 2.201930 1.320504 5.654881 11.322381 2.084599 12 C 2.428920 3.599136 3.369230 10.039156 3.467557 13 C 3.296486 4.405237 2.968112 10.008335 4.285932 14 C 4.602907 5.889588 2.476556 10.046441 5.720159 15 C 5.731723 6.920759 3.170280 10.357780 6.772409 16 C 4.698261 6.419495 1.303891 8.888701 5.969326 17 C 6.009573 8.026162 2.305315 7.756323 7.325748 18 C 5.221581 7.350341 1.377423 6.859157 6.525553 19 C 8.227746 10.366175 6.483135 1.162241 9.078536 20 C 5.608577 7.846582 2.461037 5.390331 6.827635 21 C 6.521462 8.776211 3.730284 4.829817 7.697156 22 C 7.246162 9.496442 4.874716 3.508048 8.312386 23 C 7.171643 9.376954 5.086117 2.591333 8.142500 24 C 6.348650 8.509188 4.248268 3.509883 7.320351 25 C 5.514951 7.705158 2.867642 4.832053 6.621903 26 C 4.031855 4.368347 4.425048 11.345093 4.659410 27 C 4.407406 4.469679 5.183405 11.515520 4.782098 28 C 5.495020 5.049897 6.532740 12.830145 5.633964 29 C 6.186761 5.515087 7.205834 13.918323 6.311067 30 C 5.926000 5.428932 6.685674 13.787524 6.218091 31 C 4.917216 4.876144 5.360044 12.566788 5.442332 32 H 2.099770 2.149812 6.335096 9.624491 1.081749 33 H 3.230643 2.148012 6.151519 12.268753 3.144812 34 H 3.228678 5.002567 1.921654 8.162532 4.361509 35 H 5.081987 6.129999 3.320872 10.942659 6.139741 36 H 6.878520 8.916511 3.349007 7.711758 8.179191 37 H 6.889777 9.102070 4.071061 5.633692 8.091523 38 H 8.077668 10.309966 5.833645 3.489043 9.112723 39 H 6.609630 8.652987 4.888535 3.492880 7.458944 40 H 5.103650 7.184881 2.519944 5.646959 6.186531 41 H 4.194583 4.528157 4.927205 10.708848 4.579197 42 H 7.134963 6.241686 8.279360 14.920574 7.137473 43 H 6.722297 6.104197 7.445953 14.699074 6.988860 44 H 3.256654 3.959552 4.083796 10.971085 4.115607 45 H 2.512206 4.184298 2.758151 9.214271 3.742861 46 H 5.628374 6.945091 2.987298 9.630663 6.651472 47 H 6.629780 7.912006 3.468454 10.536568 7.733371 48 H 6.079737 6.931876 4.177188 11.320073 6.978091 11 12 13 14 15 11 C 0.000000 12 C 2.522315 0.000000 13 C 3.374994 1.552460 0.000000 14 C 4.788156 2.542725 1.564077 0.000000 15 C 5.880055 3.914633 2.559244 1.532903 0.000000 16 C 5.442882 2.965549 2.519518 1.503127 2.479303 17 C 7.205027 4.782721 4.813211 3.912290 4.670026 18 C 6.662032 4.379375 4.266366 3.668014 4.343945 19 C 10.360619 8.962026 8.924698 8.915624 9.257066 20 C 7.374798 5.359361 5.279252 4.930555 5.474807 21 C 8.367202 6.403728 6.525030 6.142749 6.764431 22 C 9.245194 7.483130 7.591396 7.340451 7.879497 23 C 9.242648 7.672591 7.624882 7.538738 7.928098 24 C 8.353315 6.826953 6.593093 6.594467 6.867452 25 C 7.376926 5.628100 5.337442 5.232748 5.557879 26 C 3.298423 2.513986 1.523579 2.534542 2.995547 27 C 3.710934 3.580618 2.532177 3.620032 3.662527 28 C 4.376078 4.720920 3.806737 4.767390 4.656369 29 C 4.688625 5.079946 4.350254 5.121722 5.095844 30 C 4.363091 4.391997 3.848222 4.420099 4.637123 31 C 3.672681 3.108355 2.562055 3.123117 3.615476 32 H 3.129277 4.453940 5.212085 6.623457 7.622775 33 H 1.081191 2.858345 3.576789 4.862607 5.900214 34 H 4.367264 2.653730 1.921969 2.480293 3.074106 35 H 4.908177 2.738538 2.167772 1.093679 2.154430 36 H 8.124962 5.741043 5.872603 4.948624 5.669448 37 H 8.613191 6.557817 6.817167 6.308961 7.041982 38 H 10.084951 8.345765 8.554072 8.272088 8.858494 39 H 8.599843 7.283406 6.934356 7.070696 7.210030 40 H 6.823160 5.138078 4.618732 4.607474 4.785838 41 H 3.994550 3.820200 2.723187 3.860367 3.814401 42 H 5.520966 6.127810 5.434089 6.172801 6.060443 43 H 5.014525 5.072929 4.697427 5.094935 5.350401 44 H 2.726027 1.091391 2.187939 2.814765 4.224808 45 H 3.301467 1.091494 2.176615 2.730143 4.173275 46 H 6.056236 4.217251 2.780089 2.167473 1.092408 47 H 6.834624 4.708826 3.511330 2.171045 1.093007 48 H 5.862006 4.237493 2.826233 2.173340 1.092759 16 17 18 19 20 16 C 0.000000 17 C 2.431257 0.000000 18 C 2.227507 1.371041 0.000000 19 C 7.735725 6.607882 5.696923 0.000000 20 C 3.594525 2.534505 1.468932 4.228093 0.000000 21 C 4.719568 3.026781 2.501567 3.716299 1.402139 22 C 5.975351 4.403934 3.772445 2.451247 2.423231 23 C 6.322935 5.203820 4.267842 1.429093 2.799001 24 C 5.540476 4.941526 3.762203 2.451870 2.423429 25 C 4.157294 3.761692 2.484973 3.717557 1.401506 26 C 3.860800 6.241205 5.751979 10.289816 6.760246 27 C 4.869649 7.233067 6.550345 10.525345 7.367796 28 C 6.124009 8.525374 7.902926 11.860774 8.747582 29 C 6.573517 8.983525 8.548418 12.909312 9.544020 30 C 5.868095 8.212052 7.959470 12.727555 9.090732 31 C 4.526405 6.850197 6.606770 11.486137 7.762001 32 H 6.752547 7.921468 7.033242 8.868912 7.123889 33 H 5.723652 7.622556 7.212758 11.277442 8.073265 34 H 2.436418 4.184929 3.169524 7.100357 3.779757 35 H 2.118659 4.260480 4.329842 9.798290 5.699492 36 H 3.490195 1.080557 2.214633 6.603345 2.938563 37 H 4.825891 2.739086 2.728163 4.582080 2.162168 38 H 6.863595 5.067870 4.646981 2.672758 3.406909 39 H 6.182828 5.880954 4.631998 2.674329 3.407061 40 H 3.777874 4.031895 2.684764 4.592368 2.151130 41 H 4.887158 7.130864 6.272168 9.761665 6.902961 42 H 7.638073 10.050499 9.625175 13.927406 10.614687 43 H 6.513007 8.771998 8.660822 13.620981 9.866779 44 H 3.381876 5.138260 5.005394 9.877927 6.125293 45 H 2.550694 3.918141 3.529912 8.123329 4.475055 46 H 2.764055 4.794464 4.185088 8.567066 5.080495 47 H 2.689831 4.480716 4.392731 9.427278 5.577883 48 H 3.434258 5.704030 5.400273 10.235419 6.522665 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410370 1.401799 0.000000 24 C 2.788613 2.426408 1.400765 0.000000 25 C 2.414298 2.788722 2.410450 1.385670 0.000000 26 C 8.032978 9.074535 9.029223 7.920932 6.709878 27 C 8.699727 9.608007 9.363257 8.141609 7.056242 28 C 10.082564 10.991274 10.722597 9.479343 8.418184 29 C 10.842431 11.850801 11.708628 10.520212 9.377756 30 C 10.323605 11.431747 11.452300 10.358517 9.127329 31 C 8.969479 10.101275 10.182822 9.141132 7.878379 32 H 7.900952 8.348310 8.074983 7.308439 6.801865 33 H 9.093768 10.056084 10.109709 9.202463 8.146354 34 H 5.109945 6.002915 5.847648 4.729877 3.538181 35 H 6.800323 8.069809 8.398272 7.541460 6.166690 36 H 2.929093 4.249192 5.271650 5.285127 4.288994 37 H 1.085135 2.133003 3.388762 3.873511 3.402590 38 H 2.147219 1.084653 2.157975 3.408494 3.873343 39 H 3.873360 3.408816 2.157195 1.084758 2.148178 40 H 3.395939 3.872936 3.394242 2.143185 1.084239 41 H 8.252620 9.046253 8.670181 7.396521 6.412446 42 H 11.919943 12.917362 12.746462 11.537558 10.416937 43 H 11.053048 12.213400 12.317137 11.269398 10.005607 44 H 7.090887 8.248459 8.559526 7.781537 6.545486 45 H 5.417269 6.517729 6.815081 6.094708 4.903954 46 H 6.436120 7.422450 7.301059 6.144810 4.915247 47 H 6.774016 7.929206 8.083822 7.119926 5.809005 48 H 7.827361 8.929408 8.928982 7.816839 6.535380 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408726 1.386154 0.000000 29 C 2.826801 2.429135 1.385850 0.000000 30 C 2.444118 2.786322 2.382492 1.390760 0.000000 31 C 1.395904 2.380294 2.723569 2.395373 1.384895 32 H 5.631757 5.618303 6.444020 7.210742 7.221987 33 H 3.134666 3.639667 4.048460 4.052360 3.593885 34 H 3.193892 3.608867 4.993679 5.875485 5.632455 35 H 2.760411 4.038252 4.995314 5.051002 4.097887 36 H 7.295254 8.309194 9.596286 10.023666 9.207406 37 H 8.335823 9.143627 10.513179 11.159159 10.515919 38 H 10.053456 10.632376 12.017741 12.847776 12.382628 39 H 8.144360 8.180304 9.464137 10.597687 10.577832 40 H 5.889306 6.119300 7.458936 8.467742 8.309334 41 H 2.146565 1.082845 2.148363 3.405043 3.869088 42 H 3.910732 3.405290 2.147631 1.084141 2.164478 43 H 3.411290 3.870222 3.380516 2.164484 1.084442 44 H 2.736116 3.983706 4.921191 4.976827 4.043519 45 H 3.459535 4.486924 5.711393 6.133458 5.428817 46 H 3.321000 3.652194 4.734946 5.440833 5.223592 47 H 4.005007 4.724246 5.637629 5.959270 5.405533 48 H 2.663147 3.187523 3.925577 4.235268 3.848688 31 32 33 34 35 31 C 0.000000 32 H 6.482415 0.000000 33 H 3.099246 4.160643 0.000000 34 H 4.432149 4.992630 4.944068 0.000000 35 H 2.826776 7.117560 4.779155 3.483186 0.000000 36 H 7.847740 8.724805 8.548235 5.226996 5.203882 37 H 9.138738 8.361506 9.275357 5.639235 6.813441 38 H 11.036285 9.105761 10.899973 7.027136 8.939095 39 H 9.437486 7.358581 9.473116 5.016764 8.079909 40 H 7.119521 6.435304 7.552904 2.750600 5.624199 41 H 3.368648 5.272406 4.194987 3.168526 4.519234 42 H 3.389575 7.993569 4.819344 6.929465 6.058204 43 H 2.135474 8.012987 4.107893 6.553528 4.569645 44 H 2.800679 5.152286 2.688475 3.638025 2.563822 45 H 4.101957 4.591065 3.791903 2.550852 3.022528 46 H 4.247024 7.394544 6.230218 2.649954 3.061917 47 H 4.426694 8.580292 6.823722 3.884596 2.514508 48 H 3.065378 7.872634 5.720903 3.746095 2.475506 36 37 38 39 40 36 H 0.000000 37 H 2.308054 0.000000 38 H 4.709616 2.457921 0.000000 39 H 6.299584 4.958224 4.303630 0.000000 40 H 4.760826 4.298868 4.957569 2.473770 0.000000 41 H 8.207893 8.807503 10.092369 7.333225 5.430471 42 H 11.086692 12.242392 13.919580 11.573710 9.486814 43 H 9.717957 11.161945 13.132930 11.541117 9.229522 44 H 6.029638 7.103906 9.057586 8.295651 6.100508 45 H 4.823953 5.520720 7.338011 6.665634 4.589420 46 H 5.805804 6.871836 8.447884 6.372042 4.036027 47 H 5.371224 6.959792 8.858574 7.539169 5.152355 48 H 6.700563 8.107110 9.919068 8.082505 5.697165 41 42 43 44 45 41 H 0.000000 42 H 4.290090 0.000000 43 H 4.953060 2.523290 0.000000 44 H 4.469394 5.976563 4.522315 0.000000 45 H 4.562843 7.192329 6.079129 1.773095 0.000000 46 H 3.491213 6.396604 6.059056 4.762352 4.400065 47 H 4.892629 6.873896 5.985745 4.910643 4.820620 48 H 3.550218 5.132732 4.546664 4.414660 4.734081 46 47 48 46 H 0.000000 47 H 1.775747 0.000000 48 H 1.774513 1.771587 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307089 0.0724293 0.0656034 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9855905836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.001638 0.000270 -0.000079 Rot= 1.000000 -0.000003 -0.000015 0.000041 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1835. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2270 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1835. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3130 1505. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674633 A.U. after 7 cycles NFock= 7 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 -0.000007303 -0.000005833 0.000003094 2 9 0.000005776 0.000004029 -0.000004021 3 9 0.000008034 -0.000000605 -0.000005504 4 8 0.000010467 0.000007853 -0.000014024 5 7 -0.000029853 0.000017981 -0.000008101 6 7 0.000010822 0.000019191 -0.000006283 7 7 0.000010839 -0.000005701 0.000010717 8 7 -0.000017069 0.000002255 -0.000012147 9 7 -0.000001492 0.000003414 -0.000005430 10 6 0.000025991 -0.000001744 0.000013576 11 6 -0.000015708 -0.000025409 0.000005379 12 6 0.000003037 -0.000020814 -0.000013244 13 6 -0.000014539 0.000028142 -0.000014635 14 6 0.000001585 -0.000013468 -0.000001441 15 6 0.000005762 0.000000109 0.000004058 16 6 0.000021792 0.000002342 0.000006269 17 6 0.000002569 0.000012743 -0.000007841 18 6 0.000003624 -0.000013527 0.000013350 19 6 0.000003397 -0.000010265 0.000011125 20 6 0.000002629 0.000000766 -0.000003781 21 6 -0.000000829 -0.000003411 -0.000017858 22 6 0.000012624 -0.000005562 -0.000004977 23 6 -0.000006292 0.000004490 -0.000000821 24 6 -0.000003323 0.000000399 0.000005281 25 6 -0.000009097 0.000007710 0.000005246 26 6 0.000000888 -0.000008980 -0.000000591 27 6 0.000003843 0.000001919 -0.000000961 28 6 -0.000016387 0.000004918 0.000013369 29 6 0.000008965 -0.000000882 -0.000004410 30 6 0.000000280 0.000000887 -0.000000570 31 6 -0.000011041 0.000004154 0.000004386 32 1 0.000003390 0.000002721 0.000001250 33 1 -0.000003092 0.000003190 0.000001805 34 1 -0.000006520 -0.000014323 0.000022951 35 1 0.000002228 -0.000000734 0.000001666 36 1 0.000000530 0.000001086 -0.000000193 37 1 -0.000000937 -0.000002778 0.000000630 38 1 0.000001590 -0.000001748 -0.000001823 39 1 -0.000002051 0.000000346 0.000002281 40 1 -0.000001807 -0.000000619 -0.000000685 41 1 0.000000178 0.000001344 -0.000002310 42 1 -0.000000425 0.000001131 0.000001812 43 1 0.000000352 0.000000907 -0.000000275 44 1 -0.000003284 0.000003110 -0.000001245 45 1 0.000004731 -0.000000447 0.000004419 46 1 -0.000001582 0.000000067 -0.000002447 47 1 -0.000003550 -0.000002600 -0.000000681 48 1 0.000000260 0.000002244 0.000003632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029853 RMS 0.000008762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027735 RMS 0.000005338 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -9.33D-08 DEPred=-8.50D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.03D-03 DXMaxT set to 1.06D-01 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00227 0.00298 0.00343 0.00711 0.00849 Eigenvalues --- 0.00950 0.01078 0.01306 0.01582 0.01618 Eigenvalues --- 0.01801 0.01880 0.02045 0.02069 0.02078 Eigenvalues --- 0.02140 0.02147 0.02175 0.02183 0.02183 Eigenvalues --- 0.02190 0.02212 0.02216 0.02218 0.02236 Eigenvalues --- 0.02241 0.02249 0.02258 0.02268 0.02270 Eigenvalues --- 0.02388 0.02468 0.02498 0.02552 0.03118 Eigenvalues --- 0.04434 0.04625 0.04822 0.05141 0.05460 Eigenvalues --- 0.05579 0.05626 0.05704 0.05962 0.06580 Eigenvalues --- 0.07090 0.08318 0.08430 0.09618 0.12695 Eigenvalues --- 0.15265 0.15606 0.15787 0.15976 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16017 0.16036 0.16135 0.16728 0.18237 Eigenvalues --- 0.18852 0.19664 0.20555 0.21970 0.22103 Eigenvalues --- 0.22544 0.22765 0.22915 0.23376 0.23682 Eigenvalues --- 0.23950 0.24595 0.24876 0.24975 0.24998 Eigenvalues --- 0.25035 0.25075 0.25250 0.25865 0.26266 Eigenvalues --- 0.27196 0.27649 0.29236 0.30166 0.30830 Eigenvalues --- 0.30925 0.33032 0.34031 0.34394 0.34463 Eigenvalues --- 0.34526 0.34587 0.34690 0.34790 0.35324 Eigenvalues --- 0.35419 0.35446 0.35453 0.35482 0.35497 Eigenvalues --- 0.35661 0.35836 0.35890 0.35968 0.36413 Eigenvalues --- 0.39198 0.39766 0.41045 0.41734 0.42443 Eigenvalues --- 0.43041 0.43467 0.45508 0.46523 0.46579 Eigenvalues --- 0.46810 0.46914 0.47016 0.47552 0.47718 Eigenvalues --- 0.47968 0.48134 0.50059 0.51058 0.52240 Eigenvalues --- 0.53615 0.54368 0.55767 0.56475 0.59752 Eigenvalues --- 0.63395 0.66153 1.26453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.85235097D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25436 0.02685 -0.13687 -0.08102 -0.22613 RFO-DIIS coefs: 0.01268 0.10993 0.02727 -0.01004 0.02296 Iteration 1 RMS(Cart)= 0.00043878 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27970 0.00000 0.00009 -0.00003 0.00006 3.27976 R2 3.23817 -0.00000 0.00001 -0.00001 0.00000 3.23817 R3 2.55765 -0.00001 -0.00001 -0.00000 -0.00001 2.55764 R4 2.53576 0.00001 0.00004 -0.00001 0.00003 2.53579 R5 2.64828 0.00001 -0.00000 0.00003 0.00003 2.64831 R6 1.84501 0.00003 -0.00016 0.00013 -0.00003 1.84499 R7 2.54800 0.00002 0.00000 0.00004 0.00004 2.54804 R8 2.54215 -0.00002 0.00000 -0.00004 -0.00004 2.54212 R9 2.72840 0.00001 0.00003 -0.00001 0.00003 2.72843 R10 2.49577 0.00000 -0.00002 0.00001 -0.00001 2.49576 R11 2.56471 -0.00000 0.00001 -0.00001 -0.00000 2.56471 R12 2.49539 0.00003 -0.00001 0.00005 0.00004 2.49543 R13 2.46400 -0.00002 -0.00004 -0.00000 -0.00005 2.46395 R14 2.60295 0.00000 0.00003 -0.00001 0.00002 2.60297 R15 2.19632 -0.00001 0.00001 -0.00001 -0.00000 2.19632 R16 2.04421 0.00000 -0.00001 0.00001 0.00001 2.04422 R17 2.04316 0.00000 -0.00000 0.00001 0.00000 2.04316 R18 2.93372 -0.00001 -0.00004 -0.00000 -0.00005 2.93368 R19 2.06243 0.00000 0.00001 0.00000 0.00001 2.06244 R20 2.06262 0.00000 -0.00001 0.00001 0.00000 2.06263 R21 2.95568 0.00000 -0.00006 0.00006 -0.00000 2.95568 R22 2.87915 0.00000 -0.00009 0.00005 -0.00003 2.87911 R23 2.89677 -0.00000 -0.00001 0.00000 -0.00001 2.89676 R24 2.84050 -0.00000 -0.00001 -0.00001 -0.00002 2.84048 R25 2.06675 -0.00000 -0.00000 -0.00001 -0.00001 2.06675 R26 2.06435 -0.00000 -0.00001 -0.00000 -0.00001 2.06434 R27 2.06548 0.00000 0.00000 0.00001 0.00001 2.06550 R28 2.06502 -0.00000 0.00001 -0.00001 -0.00001 2.06501 R29 2.59089 -0.00000 -0.00000 0.00000 -0.00000 2.59089 R30 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04195 R31 2.77588 -0.00001 0.00002 -0.00002 -0.00000 2.77588 R32 2.70059 0.00001 -0.00000 0.00002 0.00001 2.70061 R33 2.64966 -0.00001 0.00000 -0.00002 -0.00002 2.64964 R34 2.64846 -0.00001 0.00002 -0.00003 -0.00001 2.64845 R35 2.61652 0.00001 0.00000 0.00001 0.00001 2.61653 R36 2.05061 0.00000 -0.00000 0.00000 -0.00000 2.05061 R37 2.64902 -0.00001 -0.00000 -0.00003 -0.00003 2.64899 R38 2.04970 -0.00000 -0.00000 -0.00000 -0.00001 2.04969 R39 2.64706 -0.00001 0.00000 -0.00001 -0.00001 2.64705 R40 2.61854 0.00000 -0.00000 0.00001 0.00001 2.61854 R41 2.04989 -0.00000 -0.00000 -0.00001 -0.00001 2.04989 R42 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R43 2.63616 -0.00000 0.00000 -0.00000 0.00000 2.63616 R44 2.63788 0.00001 -0.00003 0.00003 0.00000 2.63788 R45 2.61945 -0.00001 -0.00002 -0.00000 -0.00002 2.61943 R46 2.04628 -0.00000 0.00000 -0.00001 -0.00000 2.04628 R47 2.61888 -0.00001 0.00001 -0.00001 -0.00001 2.61887 R48 2.62816 0.00000 -0.00000 0.00000 -0.00000 2.62815 R49 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R50 2.61707 0.00000 0.00001 0.00000 0.00001 2.61709 R51 2.04930 0.00000 -0.00000 0.00000 0.00000 2.04930 A1 1.56451 -0.00000 -0.00000 -0.00002 -0.00002 1.56448 A2 1.85862 -0.00000 -0.00005 0.00009 0.00003 1.85865 A3 1.91401 -0.00002 0.00007 -0.00010 -0.00003 1.91397 A4 2.10938 0.00001 -0.00011 0.00010 -0.00001 2.10937 A5 2.25917 0.00001 0.00004 -0.00000 0.00004 2.25921 A6 1.78709 0.00002 -0.00012 0.00016 0.00005 1.78713 A7 1.78442 0.00001 -0.00008 0.00010 0.00002 1.78444 A8 1.96041 0.00000 0.00001 0.00001 0.00002 1.96043 A9 2.01095 -0.00002 0.00012 -0.00017 -0.00004 2.01090 A10 2.12125 0.00001 -0.00006 0.00010 0.00004 2.12128 A11 2.15097 0.00001 -0.00006 0.00007 0.00001 2.15097 A12 1.92832 0.00000 0.00000 0.00001 0.00001 1.92833 A13 2.14578 -0.00000 0.00005 -0.00004 0.00001 2.14579 A14 2.20905 -0.00000 -0.00006 0.00004 -0.00002 2.20903 A15 1.96610 0.00001 0.00001 0.00002 0.00004 1.96613 A16 1.90084 -0.00000 -0.00002 0.00000 -0.00002 1.90082 A17 1.85746 -0.00001 -0.00003 -0.00003 -0.00006 1.85740 A18 1.92830 -0.00000 0.00005 -0.00004 0.00000 1.92830 A19 1.91267 0.00000 -0.00002 0.00004 0.00001 1.91268 A20 1.89607 0.00000 0.00002 0.00000 0.00002 1.89609 A21 1.91829 -0.00000 0.00002 -0.00007 -0.00004 1.91824 A22 1.92668 -0.00001 -0.00002 -0.00004 -0.00006 1.92662 A23 1.87112 0.00000 -0.00012 0.00011 -0.00001 1.87112 A24 1.90849 0.00000 0.00003 -0.00001 0.00001 1.90851 A25 1.91329 0.00000 0.00007 -0.00001 0.00006 1.91335 A26 1.92572 0.00000 0.00001 0.00003 0.00004 1.92576 A27 1.94518 0.00001 -0.00002 0.00004 0.00002 1.94521 A28 1.92758 -0.00000 0.00000 -0.00004 -0.00004 1.92754 A29 1.88482 -0.00000 0.00004 -0.00002 0.00002 1.88484 A30 1.91102 -0.00000 -0.00001 0.00002 0.00001 1.91103 A31 1.90367 -0.00000 -0.00005 0.00004 -0.00002 1.90366 A32 1.89046 0.00000 0.00004 -0.00004 -0.00000 1.89045 A33 1.92283 0.00000 0.00005 0.00001 0.00006 1.92288 A34 1.92714 0.00000 -0.00007 0.00004 -0.00003 1.92712 A35 1.93057 -0.00001 0.00003 -0.00005 -0.00002 1.93055 A36 1.89701 -0.00000 -0.00003 0.00002 -0.00001 1.89700 A37 1.89539 0.00000 0.00001 -0.00001 0.00000 1.89539 A38 1.89005 0.00000 -0.00000 -0.00000 -0.00000 1.89004 A39 1.98226 0.00000 -0.00001 0.00002 0.00000 1.98226 A40 2.14201 -0.00000 -0.00014 0.00008 -0.00006 2.14196 A41 2.15864 0.00000 0.00015 -0.00009 0.00005 2.15869 A42 1.92750 0.00000 -0.00000 0.00003 0.00003 1.92752 A43 2.10716 -0.00000 0.00003 -0.00003 0.00000 2.10716 A44 2.24826 -0.00000 -0.00002 -0.00000 -0.00003 2.24823 A45 1.99002 -0.00001 0.00001 -0.00003 -0.00002 1.98999 A46 2.08822 -0.00000 -0.00000 -0.00000 -0.00000 2.08822 A47 2.20485 0.00001 -0.00001 0.00003 0.00002 2.20487 A48 2.11539 0.00000 0.00004 -0.00001 0.00003 2.11542 A49 2.09282 0.00000 -0.00003 0.00003 -0.00001 2.09282 A50 2.07497 -0.00000 -0.00001 -0.00001 -0.00003 2.07494 A51 2.10859 0.00000 0.00000 0.00001 0.00001 2.10860 A52 2.09818 -0.00000 0.00002 -0.00000 0.00001 2.09819 A53 2.07627 -0.00000 -0.00002 -0.00001 -0.00003 2.07624 A54 2.09047 0.00000 -0.00000 0.00001 0.00001 2.09048 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0.00023 -1.10270 D62 0.98894 0.00000 0.00029 -0.00009 0.00020 0.98914 D63 2.36253 -0.00000 -0.00068 0.00001 -0.00067 2.36186 D64 -0.80591 -0.00000 -0.00067 -0.00001 -0.00068 -0.80659 D65 -1.77233 0.00000 -0.00071 0.00005 -0.00066 -1.77299 D66 1.34241 -0.00000 -0.00070 0.00003 -0.00067 1.34174 D67 0.30174 0.00000 -0.00075 0.00008 -0.00067 0.30107 D68 -2.86670 -0.00000 -0.00075 0.00007 -0.00068 -2.86738 D69 -0.01287 0.00000 -0.00000 0.00008 0.00008 -0.01279 D70 -3.13875 0.00000 0.00006 -0.00002 0.00004 -3.13871 D71 3.10350 0.00000 0.00007 0.00004 0.00011 3.10361 D72 -0.02238 -0.00000 0.00014 -0.00006 0.00008 -0.02231 D73 2.87293 0.00000 0.00051 0.00024 0.00075 2.87368 D74 -0.27037 0.00000 0.00049 0.00025 0.00075 -0.26962 D75 -0.28517 0.00001 0.00044 0.00035 0.00079 -0.28439 D76 2.85472 0.00001 0.00042 0.00036 0.00078 2.85550 D77 3.12918 0.00000 -0.00001 0.00004 0.00004 3.12922 D78 -0.03147 0.00000 0.00003 0.00004 0.00007 -0.03141 D79 -0.01072 0.00000 0.00001 0.00003 0.00004 -0.01068 D80 3.11180 0.00000 0.00004 0.00003 0.00007 3.11188 D81 -3.13231 -0.00000 0.00001 -0.00004 -0.00003 -3.13233 D82 0.00135 -0.00000 0.00004 -0.00005 -0.00001 0.00134 D83 0.00762 -0.00000 -0.00000 -0.00003 -0.00003 0.00759 D84 3.14128 -0.00000 0.00002 -0.00004 -0.00002 3.14126 D85 0.00630 -0.00000 -0.00001 -0.00001 -0.00003 0.00627 D86 3.13843 -0.00000 0.00000 -0.00001 -0.00001 3.13842 D87 -3.11647 -0.00000 -0.00005 -0.00001 -0.00005 -3.11652 D88 0.01566 -0.00000 -0.00003 -0.00001 -0.00004 0.01563 D89 3.13967 0.00000 0.00001 -0.00001 0.00000 3.13967 D90 0.00135 -0.00000 0.00001 -0.00001 -0.00000 0.00135 D91 0.00749 -0.00000 -0.00001 -0.00001 -0.00002 0.00748 D92 -3.13082 -0.00000 -0.00001 -0.00001 -0.00002 -3.13084 D93 3.14047 0.00000 -0.00000 0.00001 0.00001 3.14048 D94 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00441 0.00000 0.00000 0.00002 0.00002 -0.00439 D96 3.14051 0.00000 0.00000 0.00000 0.00001 3.14052 D97 -0.00015 0.00000 -0.00000 0.00001 0.00000 -0.00015 D98 -3.13376 0.00000 -0.00003 0.00001 -0.00001 -3.13377 D99 3.13810 0.00000 -0.00001 0.00002 0.00001 3.13811 D100 0.00449 0.00000 -0.00003 0.00003 -0.00001 0.00449 D101 -3.12578 0.00000 -0.00006 0.00008 0.00001 -3.12577 D102 0.01395 0.00000 -0.00005 0.00007 0.00002 0.01397 D103 -0.00001 -0.00000 0.00001 -0.00004 -0.00003 -0.00005 D104 3.13972 -0.00000 0.00002 -0.00005 -0.00002 3.13969 D105 -0.01310 0.00000 0.00011 -0.00009 0.00002 -0.01307 D106 3.12557 -0.00000 0.00008 -0.00007 0.00000 3.12557 D107 -3.13846 0.00000 0.00003 0.00003 0.00007 -3.13839 D108 0.00021 0.00000 0.00000 0.00004 0.00005 0.00026 D109 3.14130 -0.00000 -0.00001 0.00000 -0.00001 3.14129 D110 -0.00019 0.00000 -0.00002 0.00002 -0.00001 -0.00020 D111 0.00158 -0.00000 -0.00002 0.00001 -0.00001 0.00157 D112 -3.13991 0.00000 -0.00003 0.00002 -0.00001 -3.13992 D113 -3.14128 0.00000 0.00001 0.00002 0.00003 -3.14126 D114 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D115 0.00020 0.00000 0.00002 0.00000 0.00003 0.00023 D116 3.14136 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Maximum Force 0.000028 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002788 0.000006 NO RMS Displacement 0.000439 0.000004 NO Predicted change in Energy=-3.136968D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963425 7.973929 6.690391 2 9 0 -2.005638 10.809916 2.800804 3 9 0 2.376988 9.376654 -0.045174 4 8 0 1.082279 8.429070 4.468131 5 7 0 1.113658 11.197450 5.094462 6 7 0 2.111027 10.925335 5.960083 7 7 0 2.709114 12.601247 4.564698 8 7 0 -0.487340 7.381319 6.489756 9 7 0 3.761833 4.214318 11.976551 10 6 0 3.041257 11.791875 5.602266 11 6 0 1.487870 12.193473 4.271330 12 6 0 -0.111208 10.433238 5.111973 13 6 0 -0.055962 9.193746 4.178878 14 6 0 -1.350987 8.338991 4.375440 15 6 0 -1.359493 7.114093 3.453847 16 6 0 -1.472758 7.891756 5.805304 17 6 0 -2.183203 7.277649 8.047873 18 6 0 -0.863293 7.033671 7.768474 19 6 0 2.979003 4.695487 11.264891 20 6 0 0.124136 6.441013 8.680340 21 6 0 -0.113597 6.367474 10.060209 22 6 0 0.816496 5.793972 10.910599 23 6 0 2.015128 5.286151 10.390600 24 6 0 2.268133 5.361962 9.014966 25 6 0 1.328493 5.934796 8.172926 26 6 0 0.063173 9.648964 2.729803 27 6 0 1.179870 9.297503 1.971202 28 6 0 1.291055 9.730631 0.659168 29 6 0 0.323027 10.514142 0.051218 30 6 0 -0.795701 10.872091 0.795886 31 6 0 -0.904729 10.438510 2.106639 32 1 0 3.992409 11.844896 6.114796 33 1 0 0.846793 12.586393 3.494405 34 1 0 0.913689 7.994686 5.326092 35 1 0 -2.211844 8.970541 4.138382 36 1 0 -2.733288 7.069646 8.954372 37 1 0 -1.026483 6.777552 10.479723 38 1 0 0.625872 5.743832 11.977189 39 1 0 3.196379 4.969639 8.613554 40 1 0 1.519217 5.987884 7.106916 41 1 0 1.956397 8.687359 2.415367 42 1 0 0.444820 10.834176 -0.977423 43 1 0 -1.585624 11.482932 0.372910 44 1 0 -0.939469 11.086108 4.831100 45 1 0 -0.257493 10.108373 6.143683 46 1 0 -0.475027 6.499393 3.636079 47 1 0 -2.250749 6.507566 3.634036 48 1 0 -1.360164 7.421607 2.405252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908061 0.000000 3 F 8.709506 5.418602 0.000000 4 O 4.638245 4.240712 4.790001 0.000000 5 N 5.436974 3.891152 5.597067 2.838521 0.000000 6 N 5.915591 5.190500 6.207436 3.084734 1.348365 7 N 7.622883 5.343133 5.635533 4.479171 2.190154 8 N 2.553907 5.260121 7.408850 2.765584 4.367252 9 N 9.343836 12.687000 13.156344 9.017789 10.155792 10 C 7.198399 5.855219 6.178036 4.053680 2.080107 11 C 6.593212 4.035006 5.230411 3.791301 1.345230 12 C 4.083473 3.012018 5.822685 2.419842 1.443822 13 C 4.031004 2.883112 4.878045 1.401424 2.494220 14 C 2.844684 3.002252 5.875064 2.436697 3.842169 15 C 3.713103 3.808291 5.596751 2.952996 5.047960 16 C 1.735575 4.222161 7.159159 2.933419 4.257048 17 C 1.713566 6.327730 9.523580 4.980331 5.912425 18 C 2.541044 6.343716 8.777363 4.077334 5.328764 19 C 8.184540 11.570379 12.255339 7.983305 9.155831 20 C 3.980298 7.628382 9.477760 4.755325 6.038325 21 C 4.696583 8.718605 10.834064 6.078785 7.035159 22 C 6.070434 9.944491 11.631840 6.965613 7.944389 23 C 6.760303 10.211932 11.214658 6.769328 7.987815 24 C 6.292473 9.303823 9.910385 5.611337 7.124330 25 C 4.977604 7.983917 8.971226 4.472978 6.100706 26 C 5.258545 2.373359 3.623313 2.355526 3.015450 27 C 6.417904 3.622582 2.346301 2.645440 3.656356 28 C 7.586979 4.076721 1.341882 4.030614 4.674918 29 C 7.831480 3.615300 2.349878 4.942986 5.150371 30 C 6.916904 2.342544 3.606892 4.793803 4.714793 31 C 5.596710 1.353443 4.065404 3.682756 3.684693 32 H 7.981186 6.930390 6.829864 4.779983 3.122095 33 H 6.782840 3.431226 5.017224 4.276322 2.135548 34 H 4.110202 4.777560 5.735990 0.976325 3.217349 35 H 2.840926 2.283623 6.222897 3.354574 4.114872 36 H 2.448734 7.237782 10.603256 6.044248 6.836421 37 H 4.420645 8.728373 11.362764 6.581308 7.288123 38 H 6.768059 10.807224 12.680734 7.987788 8.794987 39 H 7.118111 9.744634 9.750219 5.798415 7.450326 40 H 4.920564 7.363369 7.960648 3.621255 5.599466 41 H 6.556635 4.511268 2.589650 2.246027 3.766738 42 H 8.865243 4.503370 2.593595 5.987065 6.119404 43 H 7.356766 2.554219 4.507050 5.763212 5.446162 44 H 4.151990 2.309784 6.139965 3.358431 2.072942 45 H 3.489529 3.837058 6.765934 2.724430 2.041326 46 H 4.206567 4.649846 5.473961 2.615562 5.169385 47 H 3.464019 4.389143 6.571470 3.936619 5.953746 48 H 4.608461 3.471850 4.877817 3.352011 5.254391 6 7 8 9 10 6 N 0.000000 7 N 2.261301 0.000000 8 N 4.426298 6.416448 0.000000 9 N 9.163013 11.242079 7.628255 0.000000 10 C 1.320701 1.357184 5.717660 9.928248 0.000000 11 C 2.201905 1.320523 5.655059 11.322909 2.084630 12 C 2.428946 3.599164 3.369566 10.039814 3.467610 13 C 3.296503 4.405174 2.968356 10.008694 4.285916 14 C 4.602805 5.889573 2.476562 10.046430 5.720081 15 C 5.731605 6.920723 3.169986 10.357276 6.772293 16 C 4.697880 6.419226 1.303867 8.888689 5.968960 17 C 6.008735 8.025457 2.305304 7.756415 7.324904 18 C 5.221294 7.350113 1.377432 6.859187 6.525218 19 C 8.228329 10.366604 6.483143 1.162241 9.078983 20 C 5.608626 7.846598 2.461044 5.390363 6.827581 21 C 6.521816 8.776574 3.730375 4.829846 7.697434 22 C 7.246675 9.496917 4.874783 3.508072 8.312809 23 C 7.172105 9.377280 5.086125 2.591340 8.142821 24 C 6.348867 8.509206 4.248189 3.509874 7.320384 25 C 5.514936 7.704997 2.867532 4.832054 6.621724 26 C 4.032064 4.368503 4.425215 11.345387 4.659625 27 C 4.407727 4.469847 5.183501 11.515742 4.782393 28 C 5.495396 5.050198 6.532818 12.830339 5.634373 29 C 6.187141 5.515517 7.205974 13.918575 6.311539 30 C 5.926283 5.429333 6.685861 13.787833 6.218484 31 C 4.917399 4.876407 5.360256 12.567121 5.442593 32 H 2.099793 2.149818 6.335003 9.624918 1.081753 33 H 3.230630 2.148020 6.151816 12.269307 3.144839 34 H 3.228664 5.002367 1.921774 8.162824 4.361361 35 H 5.082029 6.130219 3.320919 10.942731 6.139866 36 H 6.877462 8.915580 3.348993 7.711878 8.178107 37 H 6.890226 9.102616 4.071246 5.633705 8.091942 38 H 8.078318 10.310628 5.833740 3.489079 9.113317 39 H 6.609783 8.652867 4.888405 3.492849 7.458876 40 H 5.103321 7.184378 2.519686 5.646965 6.186024 41 H 4.194933 4.528215 4.927296 10.709059 4.579440 42 H 7.135373 6.242169 8.279488 14.920809 7.137996 43 H 6.722547 6.104629 7.446158 14.699406 6.989252 44 H 3.256681 3.959642 4.084241 10.971837 4.115699 45 H 2.512175 4.184300 2.758517 9.215053 3.742869 46 H 5.628289 6.945049 2.986875 9.629955 6.651355 47 H 6.629651 7.911973 3.468169 10.536019 7.733252 48 H 6.079646 6.931875 4.176915 11.319510 6.978012 11 12 13 14 15 11 C 0.000000 12 C 2.522332 0.000000 13 C 3.374956 1.552436 0.000000 14 C 4.788213 2.542717 1.564076 0.000000 15 C 5.880124 3.914629 2.559262 1.532899 0.000000 16 C 5.442717 2.965411 2.519474 1.503116 2.479302 17 C 7.204469 4.782302 4.813076 3.912262 4.670152 18 C 6.661947 4.379462 4.266486 3.668023 4.343811 19 C 10.361138 8.962679 8.925073 8.915632 9.256599 20 C 7.374954 5.359711 5.279502 4.930566 5.474525 21 C 8.367681 6.404333 6.525426 6.142850 6.764149 22 C 9.245769 7.483815 7.591818 7.340532 7.879137 23 C 9.243083 7.673183 7.625235 7.538748 7.927673 24 C 8.353468 6.827332 6.593309 6.594386 6.866999 25 C 7.376916 5.628335 5.337592 5.232654 5.557492 26 C 3.298574 2.514006 1.523560 2.534561 2.995628 27 C 3.711077 3.580673 2.532169 3.619992 3.662496 28 C 4.376305 4.720961 3.806713 4.767360 4.656383 29 C 4.688961 5.079995 4.350248 5.121768 5.095988 30 C 4.363422 4.392007 3.848207 4.420198 4.637367 31 C 3.672916 3.108333 2.562034 3.123233 3.615733 32 H 3.129312 4.453999 5.212071 6.623340 7.622599 33 H 1.081193 2.858385 3.576804 4.862807 5.900458 34 H 4.367153 2.653828 1.921996 2.480131 3.073777 35 H 4.908446 2.738619 2.167784 1.093676 2.154412 36 H 8.124202 5.740478 5.872411 4.948597 5.669662 37 H 8.613844 6.558545 6.817664 6.309173 7.041810 38 H 10.085691 8.346557 8.554557 8.272207 8.858140 39 H 8.599866 7.283689 6.934490 7.070551 7.209524 40 H 6.822819 5.138021 4.618673 4.607248 4.785419 41 H 3.994615 3.820311 2.723232 3.860316 3.814280 42 H 5.521327 6.127860 5.434081 6.172845 6.060588 43 H 5.014869 5.072916 4.697407 5.095063 5.350707 44 H 2.726091 1.091395 2.187924 2.814894 4.224944 45 H 3.301461 1.091496 2.176606 2.730042 4.173168 46 H 6.056324 4.217318 2.780249 2.167506 1.092404 47 H 6.834688 4.708804 3.511340 2.171029 1.093015 48 H 5.862102 4.237469 2.826158 2.173319 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431250 0.000000 18 C 2.227509 1.371040 0.000000 19 C 7.735723 6.607961 5.696954 0.000000 20 C 3.594519 2.534520 1.468932 4.228124 0.000000 21 C 4.719636 3.026745 2.501581 3.716313 1.402128 22 C 5.975401 4.403941 3.772465 2.451251 2.423237 23 C 6.322932 5.203886 4.267866 1.429099 2.799026 24 C 5.540401 4.941611 3.762204 2.451875 2.423436 25 C 4.157203 3.761769 2.484962 3.717569 1.401499 26 C 3.860773 6.241090 5.752070 10.290128 6.760441 27 C 4.869589 7.232980 6.550406 10.525592 7.367947 28 C 6.123956 8.525289 7.902977 11.860996 8.747714 29 C 6.573527 8.983461 8.548514 12.909587 9.544197 30 C 5.868141 8.211972 7.959587 12.727879 9.090940 31 C 4.526448 6.850094 6.606892 11.486483 7.762223 32 H 6.752123 7.920525 7.032807 8.869302 7.123729 33 H 5.723652 7.622185 7.212821 11.277996 8.073529 34 H 2.436261 4.184850 3.169613 7.100674 3.779983 35 H 2.118645 4.260378 4.329853 9.798374 5.699536 36 H 3.490190 1.080555 2.214617 6.603439 2.938562 37 H 4.826055 2.738977 2.728204 4.582074 2.162165 38 H 6.863672 5.067842 4.646996 2.672756 3.406906 39 H 6.182708 5.881055 4.631990 2.674322 3.407063 40 H 3.777676 4.031973 2.684713 4.592388 2.151102 41 H 4.887102 7.130827 6.272248 9.761909 6.903126 42 H 7.638084 10.050441 9.625265 13.927666 10.614854 43 H 6.513078 8.771919 8.660950 13.621325 9.866997 44 H 3.381916 5.137982 5.005618 9.878671 6.125751 45 H 2.550443 3.917562 3.529976 8.124101 4.475466 46 H 2.763997 4.794525 4.184842 8.566399 5.080057 47 H 2.689917 4.481020 4.392653 9.426765 5.577607 48 H 3.434249 5.704146 5.400141 10.234906 6.522380 21 22 23 24 25 21 C 0.000000 22 C 1.384609 0.000000 23 C 2.410372 1.401784 0.000000 24 C 2.788589 2.426377 1.400761 0.000000 25 C 2.414264 2.788696 2.410454 1.385674 0.000000 26 C 8.033323 9.074904 9.029512 7.921080 6.709968 27 C 8.700009 9.608308 9.363486 8.141707 7.056293 28 C 10.082829 10.991557 10.722801 9.479415 8.418214 29 C 10.842758 11.851146 11.708883 10.520322 9.377820 30 C 10.323978 11.432143 11.452600 10.358662 9.127420 31 C 8.969866 10.101686 10.183142 9.141300 7.878487 32 H 7.901122 8.348642 8.075226 7.308389 6.801590 33 H 9.094344 10.056731 10.110196 9.202674 8.146431 34 H 5.110283 6.003274 5.847954 4.730067 3.538314 35 H 6.800488 8.069966 8.398349 7.541426 6.166627 36 H 2.928942 4.249134 5.271724 5.285269 4.289127 37 H 1.085134 2.132992 3.388749 3.873486 3.402567 38 H 2.147221 1.084650 2.157955 3.408462 3.873314 39 H 3.873331 3.408780 2.157180 1.084753 2.148180 40 H 3.395896 3.872909 3.394251 2.143200 1.084238 41 H 8.252900 9.046548 8.670411 7.396631 6.412515 42 H 11.920259 12.917696 12.746702 11.537653 10.416991 43 H 11.053440 12.213817 12.317453 11.269554 10.005706 44 H 7.091625 8.249268 8.560210 7.781985 6.545798 45 H 5.417951 6.518511 6.815786 6.095200 4.904276 46 H 6.435641 7.421879 7.300438 6.144192 4.914716 47 H 6.773680 7.928781 8.083361 7.119488 5.808663 48 H 7.827099 8.929051 8.928525 7.816328 6.534948 26 27 28 29 30 26 C 0.000000 27 C 1.394996 0.000000 28 C 2.408712 1.386144 0.000000 29 C 2.826814 2.429142 1.385847 0.000000 30 C 2.444123 2.786320 2.382472 1.390759 0.000000 31 C 1.395905 2.380294 2.723552 2.395384 1.384902 32 H 5.631980 5.618627 6.444480 7.211260 7.222407 33 H 3.134831 3.639765 4.048619 4.052665 3.594248 34 H 3.193859 3.608805 4.993605 5.875444 5.632428 35 H 2.760444 4.038230 4.995294 5.051058 4.098004 36 H 7.295089 8.309080 9.596175 10.023561 9.207265 37 H 8.336283 9.144018 10.513560 11.159615 10.516426 38 H 10.053896 10.632745 12.018096 12.848205 12.383111 39 H 8.144421 8.180315 9.464120 10.597702 10.577882 40 H 5.889201 6.119174 7.458798 8.467630 8.309237 41 H 2.146591 1.082844 2.148332 3.405031 3.869084 42 H 3.910743 3.405298 2.147640 1.084139 2.164475 43 H 3.411292 3.870219 3.380501 2.164484 1.084442 44 H 2.736078 3.983682 4.921135 4.976778 4.043442 45 H 3.459547 4.486995 5.711445 6.133498 5.428800 46 H 3.321264 3.652385 4.735181 5.441170 5.223985 47 H 4.005029 4.724184 5.637585 5.959326 5.405677 48 H 2.663144 3.187343 3.925476 4.235373 3.848963 31 32 33 34 35 31 C 0.000000 32 H 6.482686 0.000000 33 H 3.099536 4.160670 0.000000 34 H 4.432133 4.992464 4.944020 0.000000 35 H 2.826917 7.117646 4.779576 3.483089 0.000000 36 H 7.847567 8.723601 8.547673 5.226907 5.203755 37 H 9.139254 8.361808 9.276123 5.639644 6.813728 38 H 11.036779 9.106273 10.900783 7.027536 8.939305 39 H 9.437563 7.358439 9.473183 5.016870 8.079806 40 H 7.119435 6.434716 7.552662 2.750499 5.623989 41 H 3.368663 5.272681 4.194998 3.168495 4.519204 42 H 3.389584 7.994156 4.819657 6.929420 6.058256 43 H 2.135475 8.013410 4.108285 6.553507 4.569796 44 H 2.800585 5.152384 2.688557 3.638146 2.564063 45 H 4.101906 4.591080 3.791927 2.551038 3.022479 46 H 4.247408 7.394352 6.230478 2.649638 3.061930 47 H 4.426854 8.580111 6.823958 3.884360 2.514384 48 H 3.065664 7.872499 5.721182 3.745682 2.475539 36 37 38 39 40 36 H 0.000000 37 H 2.307640 0.000000 38 H 4.709476 2.457896 0.000000 39 H 6.299773 4.958195 4.303594 0.000000 40 H 4.760998 4.298836 4.957538 2.473794 0.000000 41 H 8.207846 8.807881 10.092725 7.333248 5.430371 42 H 11.086596 12.242840 13.919999 11.573709 9.486697 43 H 9.717804 11.162478 13.133441 11.541177 9.229433 44 H 6.029189 7.104799 9.058520 8.295987 6.100521 45 H 4.823213 5.521499 7.338892 6.666039 4.589438 46 H 5.805960 6.871458 8.447305 6.371391 4.035512 47 H 5.371662 6.959536 8.858128 7.538702 5.152049 48 H 6.700769 8.106986 9.918731 8.081908 5.696669 41 42 43 44 45 41 H 0.000000 42 H 4.290072 0.000000 43 H 4.953057 2.523289 0.000000 44 H 4.469430 5.976510 4.522217 0.000000 45 H 4.562996 7.192371 6.079077 1.773114 0.000000 46 H 3.491297 6.396942 6.059485 4.762535 4.400016 47 H 4.892518 6.873952 5.985951 4.910750 4.820499 48 H 3.549902 5.132844 4.547044 4.414781 4.733969 46 47 48 46 H 0.000000 47 H 1.775743 0.000000 48 H 1.774508 1.771588 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307175 0.0724242 0.0656034 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9752136045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.001057 0.000165 -0.000042 Rot= 1.000000 -0.000002 -0.000013 0.000024 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1110 585. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674636 A.U. after 6 cycles NFock= 6 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 0.000006055 -0.000004523 0.000005476 2 9 0.000001591 -0.000000884 -0.000000109 3 9 -0.000002045 0.000002459 0.000000133 4 8 0.000009454 0.000010468 -0.000024065 5 7 -0.000006508 0.000003164 0.000004966 6 7 0.000000102 0.000001392 0.000002196 7 7 -0.000001943 0.000000945 0.000003416 8 7 0.000002106 0.000001036 -0.000006044 9 7 -0.000003714 0.000001629 -0.000004759 10 6 0.000001832 -0.000001024 -0.000000470 11 6 0.000003408 -0.000007127 -0.000003050 12 6 0.000004517 0.000002175 -0.000003839 13 6 0.000003880 0.000007137 -0.000005507 14 6 0.000005690 -0.000011630 -0.000004371 15 6 -0.000002258 -0.000000375 0.000003552 16 6 -0.000016699 0.000000910 0.000005594 17 6 -0.000000583 0.000007499 -0.000006011 18 6 0.000002010 -0.000007021 0.000007681 19 6 0.000003912 -0.000004818 0.000006591 20 6 0.000003073 0.000001256 -0.000008062 21 6 -0.000000934 -0.000003444 -0.000003773 22 6 -0.000000750 0.000000498 -0.000003764 23 6 0.000000485 -0.000000855 -0.000001170 24 6 -0.000004657 0.000001509 -0.000000774 25 6 -0.000002427 0.000004468 0.000002210 26 6 0.000000582 0.000000395 -0.000002209 27 6 0.000002116 -0.000000217 0.000000414 28 6 -0.000000374 0.000001183 -0.000002933 29 6 0.000005560 -0.000000055 0.000000602 30 6 -0.000001494 0.000000936 0.000003789 31 6 -0.000006408 0.000005315 -0.000004763 32 1 -0.000000221 0.000000589 0.000000860 33 1 -0.000001215 0.000000538 0.000000490 34 1 -0.000004754 -0.000016489 0.000031321 35 1 0.000001012 0.000004242 0.000000945 36 1 -0.000002648 0.000000146 -0.000000805 37 1 -0.000000365 -0.000002650 0.000001375 38 1 -0.000000203 -0.000001598 0.000000057 39 1 0.000000324 -0.000000374 -0.000000355 40 1 0.000001486 -0.000002486 -0.000000135 41 1 -0.000001520 0.000001234 0.000001286 42 1 0.000000678 0.000000812 0.000000852 43 1 0.000000294 0.000000808 -0.000000347 44 1 -0.000002141 0.000000827 0.000002795 45 1 0.000001262 -0.000001398 0.000002242 46 1 0.000001422 0.000001658 -0.000000834 47 1 0.000000680 -0.000000187 -0.000001310 48 1 0.000000331 0.000001925 0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031321 RMS 0.000005124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035749 RMS 0.000003063 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= -2.93D-08 DEPred=-3.14D-08 R= 9.35D-01 Trust test= 9.35D-01 RLast= 2.59D-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 --- 0.00196 0.00322 0.00350 0.00597 0.00793 Eigenvalues --- 0.00954 0.01063 0.01314 0.01609 0.01617 Eigenvalues --- 0.01801 0.01876 0.02043 0.02064 0.02078 Eigenvalues --- 0.02139 0.02147 0.02182 0.02183 0.02184 Eigenvalues --- 0.02191 0.02211 0.02218 0.02219 0.02236 Eigenvalues --- 0.02244 0.02257 0.02266 0.02269 0.02286 Eigenvalues --- 0.02388 0.02467 0.02507 0.02603 0.03144 Eigenvalues --- 0.04439 0.04711 0.04855 0.05167 0.05481 Eigenvalues --- 0.05588 0.05624 0.05866 0.05969 0.06585 Eigenvalues --- 0.07032 0.08315 0.08455 0.09613 0.12706 Eigenvalues --- 0.15277 0.15725 0.15887 0.15981 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16005 Eigenvalues --- 0.16018 0.16059 0.16251 0.16720 0.18269 Eigenvalues --- 0.19006 0.19735 0.20816 0.22039 0.22374 Eigenvalues --- 0.22682 0.22920 0.23367 0.23481 0.23956 Eigenvalues --- 0.24149 0.24632 0.24805 0.24957 0.24993 Eigenvalues --- 0.25015 0.25137 0.25377 0.25843 0.26431 Eigenvalues --- 0.27382 0.27875 0.29266 0.30290 0.30829 Eigenvalues --- 0.31561 0.33237 0.33998 0.34447 0.34468 Eigenvalues --- 0.34531 0.34587 0.34697 0.34797 0.35325 Eigenvalues --- 0.35419 0.35453 0.35469 0.35483 0.35497 Eigenvalues --- 0.35662 0.35834 0.35934 0.36005 0.36400 Eigenvalues --- 0.39619 0.39917 0.41022 0.41732 0.42452 Eigenvalues --- 0.43042 0.43409 0.45515 0.46391 0.46601 Eigenvalues --- 0.46768 0.46908 0.47047 0.47580 0.47741 Eigenvalues --- 0.48013 0.48184 0.49729 0.51177 0.52494 Eigenvalues --- 0.53344 0.54324 0.55416 0.58424 0.59940 Eigenvalues --- 0.63214 0.66510 1.26511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.94136765D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.45192 -0.32463 -0.20205 0.07477 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029827 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27976 -0.00000 0.00003 -0.00001 0.00002 3.27978 R2 3.23817 -0.00001 0.00000 -0.00002 -0.00002 3.23815 R3 2.55764 -0.00000 -0.00001 -0.00000 -0.00001 2.55763 R4 2.53579 -0.00000 0.00002 -0.00001 0.00001 2.53580 R5 2.64831 0.00001 0.00002 0.00001 0.00003 2.64833 R6 1.84499 0.00004 -0.00001 0.00005 0.00004 1.84503 R7 2.54804 0.00000 0.00003 -0.00001 0.00001 2.54806 R8 2.54212 -0.00000 -0.00003 0.00001 -0.00002 2.54210 R9 2.72843 -0.00000 0.00001 -0.00001 -0.00000 2.72843 R10 2.49576 0.00000 -0.00000 -0.00000 -0.00000 2.49576 R11 2.56471 -0.00000 -0.00000 0.00000 0.00000 2.56471 R12 2.49543 -0.00000 0.00003 -0.00002 0.00001 2.49543 R13 2.46395 -0.00000 -0.00003 0.00000 -0.00002 2.46393 R14 2.60297 -0.00000 0.00001 0.00000 0.00001 2.60298 R15 2.19632 -0.00001 -0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 0.00000 2.04316 R18 2.93368 0.00000 -0.00003 0.00002 -0.00001 2.93367 R19 2.06244 0.00000 0.00001 -0.00000 0.00001 2.06244 R20 2.06263 0.00000 0.00001 -0.00000 0.00001 2.06263 R21 2.95568 0.00001 -0.00001 0.00003 0.00002 2.95569 R22 2.87911 0.00001 -0.00003 0.00003 -0.00000 2.87911 R23 2.89676 -0.00000 -0.00000 -0.00001 -0.00002 2.89674 R24 2.84048 0.00000 -0.00001 0.00001 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 -0.00001 0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00001 -0.00001 0.00000 2.06550 R28 2.06501 -0.00000 -0.00001 0.00000 -0.00000 2.06501 R29 2.59089 0.00000 -0.00000 0.00001 0.00000 2.59089 R30 2.04195 0.00000 -0.00000 0.00000 0.00000 2.04195 R31 2.77588 -0.00001 -0.00000 -0.00001 -0.00001 2.77587 R32 2.70061 0.00000 0.00001 -0.00001 0.00001 2.70061 R33 2.64964 -0.00000 -0.00002 0.00001 -0.00001 2.64963 R34 2.64845 -0.00000 -0.00002 0.00001 -0.00001 2.64844 R35 2.61653 -0.00000 0.00001 -0.00001 0.00000 2.61653 R36 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 -0.00003 0.00001 -0.00001 2.64898 R38 2.04969 0.00000 -0.00000 0.00000 -0.00000 2.04969 R39 2.64705 -0.00000 -0.00001 0.00001 -0.00000 2.64705 R40 2.61854 -0.00000 0.00001 -0.00001 -0.00000 2.61854 R41 2.04989 0.00000 -0.00001 0.00001 -0.00000 2.04988 R42 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R43 2.63616 0.00000 -0.00000 0.00000 0.00000 2.63616 R44 2.63788 0.00001 0.00000 0.00001 0.00001 2.63789 R45 2.61943 0.00000 -0.00001 0.00001 -0.00000 2.61943 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61887 -0.00000 -0.00001 -0.00000 -0.00001 2.61886 R48 2.62815 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R50 2.61709 -0.00000 0.00001 -0.00001 0.00000 2.61709 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56448 0.00000 -0.00002 0.00001 -0.00001 1.56447 A2 1.85865 0.00000 0.00002 -0.00001 0.00001 1.85866 A3 1.91397 0.00000 -0.00002 0.00002 0.00000 1.91397 A4 2.10937 0.00000 0.00000 -0.00002 -0.00001 2.10936 A5 2.25921 -0.00000 0.00001 -0.00001 0.00000 2.25921 A6 1.78713 -0.00000 0.00003 -0.00004 -0.00001 1.78713 A7 1.78444 0.00000 0.00002 -0.00002 -0.00000 1.78443 A8 1.96043 -0.00000 0.00002 -0.00001 0.00001 1.96044 A9 2.01090 -0.00000 -0.00003 0.00004 0.00000 2.01091 A10 2.12128 0.00000 0.00003 -0.00002 0.00001 2.12129 A11 2.15097 0.00000 0.00001 -0.00001 -0.00001 2.15096 A12 1.92833 0.00000 0.00001 -0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00001 -0.00001 0.00000 2.14579 A14 2.20903 0.00000 -0.00001 0.00001 -0.00001 2.20902 A15 1.96613 -0.00000 0.00001 -0.00001 -0.00000 1.96613 A16 1.90082 0.00000 -0.00003 0.00003 -0.00000 1.90082 A17 1.85740 -0.00000 -0.00003 0.00000 -0.00003 1.85738 A18 1.92830 -0.00000 0.00000 0.00000 0.00000 1.92830 A19 1.91268 0.00000 0.00003 -0.00001 0.00002 1.91270 A20 1.89609 -0.00000 0.00002 -0.00002 0.00000 1.89610 A21 1.91824 -0.00000 -0.00002 0.00001 -0.00001 1.91823 A22 1.92662 -0.00000 -0.00002 -0.00001 -0.00003 1.92659 A23 1.87112 0.00000 -0.00002 0.00004 0.00002 1.87114 A24 1.90851 0.00000 0.00001 -0.00001 -0.00000 1.90850 A25 1.91335 -0.00000 0.00003 -0.00002 0.00002 1.91337 A26 1.92576 -0.00000 0.00002 -0.00002 0.00001 1.92577 A27 1.94521 0.00000 0.00003 -0.00002 0.00000 1.94521 A28 1.92754 0.00000 -0.00000 -0.00001 -0.00001 1.92753 A29 1.88484 -0.00000 -0.00001 0.00000 -0.00001 1.88483 A30 1.91103 -0.00000 -0.00001 0.00002 0.00002 1.91104 A31 1.90366 0.00000 -0.00001 0.00002 0.00001 1.90367 A32 1.89045 -0.00000 -0.00000 -0.00001 -0.00001 1.89044 A33 1.92288 -0.00000 0.00003 -0.00002 0.00001 1.92290 A34 1.92712 0.00000 -0.00001 0.00002 0.00000 1.92712 A35 1.93055 -0.00000 -0.00001 -0.00001 -0.00003 1.93053 A36 1.89700 0.00000 -0.00001 0.00001 0.00001 1.89700 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89004 0.00000 -0.00000 0.00000 0.00000 1.89004 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14196 0.00001 -0.00004 0.00005 0.00001 2.14197 A41 2.15869 -0.00001 0.00004 -0.00005 -0.00001 2.15868 A42 1.92752 0.00000 0.00002 -0.00000 0.00001 1.92754 A43 2.10716 -0.00000 -0.00000 -0.00001 -0.00002 2.10715 A44 2.24823 0.00000 -0.00002 0.00002 0.00000 2.24823 A45 1.98999 -0.00000 -0.00002 0.00001 -0.00002 1.98998 A46 2.08822 -0.00000 0.00000 -0.00002 -0.00001 2.08820 A47 2.20487 0.00001 0.00002 0.00001 0.00003 2.20490 A48 2.11542 -0.00000 0.00002 -0.00002 0.00001 2.11543 A49 2.09282 0.00000 -0.00000 0.00001 0.00001 2.09282 A50 2.07494 -0.00000 -0.00002 0.00001 -0.00001 2.07493 A51 2.10860 0.00000 0.00001 -0.00000 0.00001 2.10861 A52 2.09819 0.00000 0.00000 0.00002 0.00002 2.09821 A53 2.07624 -0.00000 -0.00001 -0.00001 -0.00003 2.07622 A54 2.09048 0.00000 0.00001 -0.00000 0.00001 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 -0.00001 0.00001 -0.00000 2.09244 A57 2.09382 0.00000 0.00001 -0.00001 0.00001 2.09383 A58 2.09596 0.00000 0.00001 -0.00000 0.00001 2.09596 A59 2.09340 -0.00000 -0.00002 0.00001 -0.00001 2.09339 A60 2.09055 0.00000 0.00001 -0.00000 0.00001 2.09056 A61 2.09254 -0.00000 -0.00001 0.00001 -0.00001 2.09254 A62 2.10008 -0.00000 0.00000 -0.00001 -0.00000 2.10008 A63 2.10834 -0.00000 0.00001 -0.00000 0.00001 2.10835 A64 2.08224 0.00000 -0.00002 0.00003 0.00000 2.08225 A65 2.09257 -0.00000 0.00001 -0.00002 -0.00001 2.09256 A66 2.09964 -0.00000 -0.00000 0.00000 0.00000 2.09964 A67 2.14049 0.00000 -0.00000 -0.00000 -0.00001 2.14049 A68 2.04294 -0.00000 0.00000 -0.00000 0.00000 2.04294 A69 2.09464 -0.00000 -0.00001 0.00000 -0.00000 2.09464 A70 2.08628 -0.00000 0.00003 -0.00002 0.00001 2.08629 A71 2.10226 0.00000 -0.00002 0.00002 -0.00000 2.10226 A72 2.07067 0.00000 -0.00001 0.00001 -0.00000 2.07067 A73 2.07619 -0.00000 -0.00001 -0.00000 -0.00001 2.07618 A74 2.13632 0.00000 0.00002 -0.00001 0.00001 2.13634 A75 2.06293 0.00000 -0.00002 0.00001 -0.00000 2.06292 A76 2.09977 -0.00000 0.00002 -0.00001 0.00000 2.09978 A77 2.12048 -0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 -0.00000 0.00001 -0.00001 0.00000 2.08234 A79 2.12007 -0.00000 -0.00000 -0.00000 -0.00000 2.12007 A80 2.08078 0.00000 -0.00001 0.00001 -0.00000 2.08078 A81 2.08318 -0.00000 0.00001 -0.00001 -0.00000 2.08318 A82 2.05280 0.00000 -0.00000 0.00001 0.00000 2.05280 A83 2.14720 -0.00000 -0.00001 0.00000 -0.00000 2.14720 A84 3.14075 0.00000 0.00003 -0.00001 0.00002 3.14077 A85 3.14276 -0.00000 0.00008 -0.00012 -0.00005 3.14272 D1 0.00047 -0.00000 -0.00007 0.00006 -0.00001 0.00046 D2 3.11767 0.00000 -0.00006 0.00010 0.00004 3.11771 D3 0.00691 -0.00000 0.00007 -0.00008 -0.00001 0.00689 D4 -3.11185 -0.00000 -0.00001 -0.00002 -0.00004 -3.11189 D5 1.25994 -0.00000 0.00016 -0.00008 0.00009 1.26003 D6 -0.84664 0.00000 0.00018 -0.00006 0.00011 -0.84653 D7 -2.94479 0.00000 0.00018 -0.00007 0.00011 -2.94468 D8 0.00297 0.00000 0.00001 0.00003 0.00005 0.00301 D9 3.10957 -0.00000 -0.00012 0.00000 -0.00011 3.10946 D10 -0.00415 -0.00000 -0.00001 -0.00008 -0.00009 -0.00425 D11 -3.13639 -0.00000 0.00003 -0.00001 0.00001 -3.13637 D12 -3.10685 -0.00000 0.00013 -0.00005 0.00008 -3.10677 D13 0.04410 0.00000 0.00017 0.00002 0.00019 0.04429 D14 -1.57190 -0.00000 -0.00002 -0.00014 -0.00016 -1.57206 D15 2.56557 -0.00000 -0.00000 -0.00016 -0.00016 2.56541 D16 0.52448 -0.00000 0.00000 -0.00015 -0.00015 0.52433 D17 1.52702 -0.00000 -0.00018 -0.00017 -0.00035 1.52667 D18 -0.61870 -0.00000 -0.00016 -0.00019 -0.00035 -0.61905 D19 -2.65978 -0.00000 -0.00016 -0.00018 -0.00034 -2.66012 D20 -0.00093 0.00000 -0.00001 0.00002 0.00001 -0.00092 D21 3.13319 -0.00000 -0.00002 -0.00003 -0.00004 3.13315 D22 -0.00144 -0.00000 -0.00000 -0.00007 -0.00007 -0.00151 D23 -3.13543 -0.00000 0.00001 -0.00002 -0.00001 -3.13544 D24 0.00329 0.00000 0.00001 0.00008 0.00009 0.00338 D25 3.13510 0.00000 -0.00003 0.00002 -0.00002 3.13508 D26 -0.00776 0.00000 0.00005 -0.00003 0.00003 -0.00774 D27 -3.12470 0.00000 0.00005 -0.00006 -0.00002 -3.12472 D28 0.01341 -0.00000 0.00000 -0.00004 -0.00004 0.01337 D29 3.14047 -0.00000 -0.00002 0.00001 -0.00001 3.14046 D30 0.91540 0.00000 0.00005 0.00002 0.00006 0.91546 D31 3.03287 -0.00000 0.00001 0.00001 0.00002 3.03288 D32 -1.13698 -0.00000 0.00007 -0.00003 0.00003 -1.13694 D33 3.04567 0.00000 0.00001 0.00005 0.00006 3.04573 D34 -1.12004 0.00000 -0.00003 0.00004 0.00002 -1.12003 D35 0.99329 -0.00000 0.00003 0.00001 0.00004 0.99333 D36 -1.14883 0.00000 0.00006 0.00002 0.00008 -1.14874 D37 0.96864 0.00000 0.00002 0.00001 0.00004 0.96868 D38 3.08198 -0.00000 0.00008 -0.00002 0.00005 3.08204 D39 -1.04904 -0.00000 0.00003 -0.00002 0.00001 -1.04903 D40 1.07928 -0.00000 0.00004 -0.00001 0.00003 1.07930 D41 -3.13969 -0.00000 0.00003 -0.00002 0.00001 -3.13968 D42 3.12175 0.00000 0.00007 -0.00002 0.00005 3.12180 D43 -1.03312 0.00000 0.00007 -0.00001 0.00006 -1.03305 D44 1.03111 -0.00000 0.00007 -0.00003 0.00004 1.03115 D45 1.01596 0.00000 0.00000 0.00002 0.00002 1.01599 D46 -3.13891 0.00000 0.00001 0.00003 0.00004 -3.13887 D47 -1.07468 0.00000 0.00000 0.00001 0.00002 -1.07467 D48 -0.01480 -0.00000 0.00006 -0.00009 -0.00003 -0.01483 D49 -3.13961 -0.00000 0.00011 -0.00012 -0.00001 -3.13961 D50 2.06680 -0.00000 0.00004 -0.00006 -0.00002 2.06678 D51 -1.05801 0.00000 0.00009 -0.00009 0.00000 -1.05800 D52 -2.11350 -0.00000 0.00009 -0.00009 -0.00001 -2.11351 D53 1.04488 -0.00000 0.00014 -0.00013 0.00001 1.04490 D54 1.00543 -0.00000 0.00011 -0.00011 0.00001 1.00544 D55 3.10100 0.00000 0.00012 -0.00009 0.00003 3.10103 D56 -1.09034 0.00000 0.00010 -0.00008 0.00001 -1.09032 D57 -1.13241 -0.00000 0.00010 -0.00010 0.00001 -1.13240 D58 0.96316 -0.00000 0.00011 -0.00008 0.00003 0.96319 D59 3.05501 0.00000 0.00009 -0.00007 0.00002 3.05502 D60 3.08491 -0.00000 0.00011 -0.00011 0.00000 3.08492 D61 -1.10270 -0.00000 0.00012 -0.00009 0.00002 -1.10268 D62 0.98914 -0.00000 0.00010 -0.00009 0.00001 0.98915 D63 2.36186 -0.00000 -0.00035 0.00010 -0.00025 2.36161 D64 -0.80659 -0.00000 -0.00034 0.00014 -0.00020 -0.80680 D65 -1.77299 -0.00000 -0.00033 0.00008 -0.00024 -1.77323 D66 1.34174 0.00000 -0.00032 0.00012 -0.00019 1.34155 D67 0.30107 0.00000 -0.00034 0.00011 -0.00023 0.30084 D68 -2.86738 0.00000 -0.00033 0.00015 -0.00018 -2.86756 D69 -0.01279 0.00000 -0.00005 0.00008 0.00003 -0.01276 D70 -3.13871 0.00000 -0.00003 0.00003 -0.00000 -3.13871 D71 3.10361 0.00000 0.00004 0.00002 0.00006 3.10367 D72 -0.02231 -0.00000 0.00006 -0.00004 0.00003 -0.02228 D73 2.87368 0.00000 0.00040 0.00021 0.00061 2.87429 D74 -0.26962 0.00000 0.00039 0.00021 0.00060 -0.26902 D75 -0.28439 0.00000 0.00037 0.00027 0.00064 -0.28374 D76 2.85550 0.00000 0.00036 0.00027 0.00064 2.85613 D77 3.12922 0.00000 0.00002 0.00002 0.00003 3.12926 D78 -0.03141 0.00000 0.00003 0.00003 0.00006 -0.03135 D79 -0.01068 0.00000 0.00003 0.00001 0.00004 -0.01064 D80 3.11188 0.00000 0.00004 0.00003 0.00007 3.11194 D81 -3.13233 -0.00000 -0.00001 -0.00002 -0.00003 -3.13236 D82 0.00134 -0.00000 0.00000 -0.00003 -0.00003 0.00130 D83 0.00759 -0.00000 -0.00002 -0.00002 -0.00004 0.00755 D84 3.14126 -0.00000 -0.00001 -0.00003 -0.00004 3.14122 D85 0.00627 -0.00000 -0.00002 -0.00000 -0.00002 0.00625 D86 3.13842 0.00000 -0.00001 0.00001 -0.00000 3.13842 D87 -3.11652 -0.00000 -0.00003 -0.00002 -0.00005 -3.11657 D88 0.01563 -0.00000 -0.00002 -0.00001 -0.00003 0.01560 D89 3.13967 0.00000 -0.00001 0.00001 0.00000 3.13967 D90 0.00135 -0.00000 -0.00000 -0.00001 -0.00001 0.00134 D91 0.00748 -0.00000 -0.00001 -0.00001 -0.00002 0.00746 D92 -3.13084 -0.00000 -0.00001 -0.00002 -0.00003 -3.13087 D93 3.14048 -0.00000 0.00002 -0.00001 0.00000 3.14048 D94 0.00220 -0.00000 0.00001 -0.00000 0.00000 0.00220 D95 -0.00439 0.00000 0.00001 0.00000 0.00002 -0.00437 D96 3.14052 0.00000 0.00000 0.00001 0.00001 3.14053 D97 -0.00015 0.00000 -0.00000 0.00001 0.00001 -0.00014 D98 -3.13377 0.00000 -0.00001 0.00002 0.00001 -3.13376 D99 3.13811 0.00000 0.00001 0.00000 0.00001 3.13812 D100 0.00449 0.00000 -0.00000 0.00002 0.00001 0.00450 D101 -3.12577 0.00000 0.00002 0.00001 0.00003 -3.12574 D102 0.01397 0.00000 0.00002 0.00001 0.00002 0.01400 D103 -0.00005 0.00000 -0.00004 0.00004 0.00001 -0.00004 D104 3.13969 0.00000 -0.00003 0.00004 0.00000 3.13970 D105 -0.01307 -0.00000 -0.00002 0.00001 -0.00002 -0.01309 D106 3.12557 -0.00000 0.00000 -0.00003 -0.00003 3.12555 D107 -3.13839 -0.00000 0.00003 -0.00003 0.00000 -3.13839 D108 0.00026 -0.00000 0.00006 -0.00006 -0.00001 0.00025 D109 3.14129 -0.00000 -0.00000 -0.00001 -0.00001 3.14128 D110 -0.00020 0.00000 -0.00001 0.00001 0.00001 -0.00019 D111 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00156 D112 -3.13992 0.00000 -0.00001 0.00002 0.00001 -3.13991 D113 -3.14126 -0.00000 0.00003 -0.00003 -0.00000 -3.14126 D114 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00011 D115 0.00023 -0.00000 0.00003 -0.00005 -0.00002 0.00021 D116 3.14137 -0.00000 0.00001 -0.00001 -0.00000 3.14137 D117 -0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00001 D118 -3.14083 0.00000 -0.00002 0.00003 0.00001 -3.14082 D119 -3.14116 -0.00000 0.00001 -0.00001 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00121 D121 3.13847 0.00000 -0.00000 -0.00001 -0.00001 3.13846 D122 -0.00023 0.00000 -0.00003 0.00003 -0.00000 -0.00023 D123 -0.00388 -0.00000 0.00000 -0.00001 -0.00001 -0.00389 D124 3.14060 0.00000 -0.00002 0.00002 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001858 0.000006 NO RMS Displacement 0.000298 0.000004 NO Predicted change in Energy=-9.654572D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963346 7.974386 6.690581 2 9 0 -2.005660 10.809864 2.800768 3 9 0 2.377017 9.376640 -0.045150 4 8 0 1.082277 8.429088 4.468196 5 7 0 1.113621 11.197514 5.094406 6 7 0 2.110946 10.925546 5.960134 7 7 0 2.709159 12.601122 4.564399 8 7 0 -0.487384 7.381307 6.489797 9 7 0 3.761852 4.214102 11.976397 10 6 0 3.041229 11.791959 5.602154 11 6 0 1.487933 12.193286 4.271029 12 6 0 -0.111223 10.433269 5.111962 13 6 0 -0.055965 9.193768 4.178892 14 6 0 -1.350980 8.338989 4.375487 15 6 0 -1.359450 7.114045 3.453972 16 6 0 -1.472753 7.891858 5.805382 17 6 0 -2.183143 7.278075 8.048047 18 6 0 -0.863301 7.033806 7.768571 19 6 0 2.978986 4.695291 11.264794 20 6 0 0.124104 6.441039 8.680381 21 6 0 -0.113820 6.366967 10.060184 22 6 0 0.816279 5.793398 10.910525 23 6 0 2.015104 5.286025 10.390551 24 6 0 2.268283 5.362342 9.014978 25 6 0 1.328642 5.935242 8.172986 26 6 0 0.063168 9.648941 2.729804 27 6 0 1.179879 9.297486 1.971218 28 6 0 1.291065 9.730603 0.659183 29 6 0 0.323044 10.514101 0.051212 30 6 0 -0.795703 10.872035 0.795861 31 6 0 -0.904745 10.438465 2.106619 32 1 0 3.992351 11.845084 6.114730 33 1 0 0.846905 12.586063 3.493989 34 1 0 0.913633 7.994645 5.326142 35 1 0 -2.211842 8.970518 4.138389 36 1 0 -2.733197 7.070286 8.954615 37 1 0 -1.026873 6.776649 10.479717 38 1 0 0.625495 5.742849 11.977067 39 1 0 3.196673 4.970355 8.613574 40 1 0 1.519511 5.988703 7.107022 41 1 0 1.956413 8.687359 2.415390 42 1 0 0.444846 10.834126 -0.977430 43 1 0 -1.585631 11.482857 0.372866 44 1 0 -0.939512 11.086115 4.831104 45 1 0 -0.257452 10.108435 6.143694 46 1 0 -0.474983 6.499361 3.636242 47 1 0 -2.250709 6.507520 3.634166 48 1 0 -1.360102 7.421524 2.405368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907926 0.000000 3 F 8.709526 5.418601 0.000000 4 O 4.638191 4.240727 4.790041 0.000000 5 N 5.436725 3.891139 5.597033 2.838539 0.000000 6 N 5.915347 5.190513 6.207522 3.084856 1.348373 7 N 7.622640 5.343082 5.635205 4.479047 2.190152 8 N 2.553908 5.260143 7.408892 2.765602 4.367353 9 N 9.343868 12.687018 13.156259 9.017722 10.155933 10 C 7.198156 5.855200 6.177943 4.053671 2.080107 11 C 6.592968 4.034937 5.230044 3.791123 1.345221 12 C 4.083227 3.012032 5.822680 2.419838 1.443822 13 C 4.030922 2.883106 4.878049 1.401438 2.494213 14 C 2.844700 3.002261 5.875092 2.436689 3.842170 15 C 3.713261 3.808325 5.596818 2.952968 5.047953 16 C 1.735584 4.222139 7.159192 2.933405 4.257016 17 C 1.713558 6.327635 9.523595 4.980275 5.912246 18 C 2.541051 6.343710 8.777401 4.077323 5.328775 19 C 8.184570 11.570412 12.255294 7.983263 9.155991 20 C 3.980302 7.628393 9.477777 4.755306 6.038412 21 C 4.696575 8.718802 10.834213 6.078925 7.035606 22 C 6.070436 9.944668 11.631953 6.965717 7.944817 23 C 6.760327 10.211961 11.214631 6.769291 7.987961 24 C 6.292498 9.303681 9.910213 5.611129 7.124140 25 C 4.977629 7.983749 8.971069 4.472744 6.100443 26 C 5.258486 2.373358 3.623315 2.355553 3.015439 27 C 6.417888 3.622582 2.346304 2.645475 3.656338 28 C 7.586967 4.076714 1.341888 4.030647 4.674882 29 C 7.831458 3.615301 2.349873 4.943021 5.150328 30 C 6.916846 2.342545 3.606890 4.793834 4.714758 31 C 5.596627 1.353438 4.065408 3.682784 3.684675 32 H 7.980953 6.930380 6.829834 4.780024 3.122098 33 H 6.782608 3.431118 5.016686 4.276087 2.135542 34 H 4.110118 4.777577 5.736042 0.976347 3.217463 35 H 2.840902 2.283622 6.222905 3.354570 4.114874 36 H 2.448717 7.237650 10.603269 6.044182 6.836171 37 H 4.420639 8.728751 11.363064 6.581600 7.288850 38 H 6.768048 10.807501 12.680929 7.987971 8.795605 39 H 7.118141 9.744375 9.749906 5.798074 7.449910 40 H 4.920606 7.363032 7.960339 3.620781 5.598846 41 H 6.556647 4.511271 2.589647 2.246070 3.766737 42 H 8.865228 4.503371 2.593587 5.987100 6.119354 43 H 7.356697 2.554223 4.507046 5.763243 5.446129 44 H 4.151676 2.309816 6.139993 3.358440 2.072943 45 H 3.489285 3.837107 6.765924 2.724403 2.041308 46 H 4.206737 4.649884 5.474055 2.615540 5.169385 47 H 3.464278 4.389164 6.571534 3.936601 5.953744 48 H 4.608590 3.471878 4.877865 3.351963 5.254363 6 7 8 9 10 6 N 0.000000 7 N 2.261303 0.000000 8 N 4.426453 6.416503 0.000000 9 N 9.163208 11.242241 7.628235 0.000000 10 C 1.320700 1.357185 5.717768 9.928453 0.000000 11 C 2.201905 1.320527 5.655082 11.323020 2.084631 12 C 2.428943 3.599162 3.369629 10.039881 3.467604 13 C 3.296571 4.405064 2.968404 10.008691 4.285893 14 C 4.602859 5.889499 2.476542 10.046371 5.720071 15 C 5.731669 6.920596 3.169884 10.357081 6.772262 16 C 4.697883 6.419159 1.303855 8.888667 5.968930 17 C 6.008546 8.025288 2.305298 7.756470 7.324725 18 C 5.221324 7.350115 1.377437 6.859196 6.525238 19 C 8.228547 10.366786 6.483132 1.162240 9.079210 20 C 5.608750 7.846683 2.461032 5.390378 6.827696 21 C 6.522318 8.777104 3.730429 4.829858 7.697980 22 C 7.247170 9.497442 4.874815 3.508085 8.313359 23 C 7.172306 9.377441 5.086112 2.591342 8.143025 24 C 6.348705 8.508934 4.248112 3.509873 7.320163 25 C 5.514694 7.704654 2.867434 4.832056 6.621425 26 C 4.032139 4.368338 4.425248 11.345361 4.659589 27 C 4.407825 4.469597 5.183538 11.515684 4.782334 28 C 5.495469 5.049909 6.532851 12.830273 5.634290 29 C 6.187184 5.515257 7.206009 13.918528 6.311451 30 C 5.926313 5.429151 6.685892 13.787812 6.218421 31 C 4.917441 4.876277 5.360286 12.567114 5.442557 32 H 2.099794 2.149814 6.335141 9.625183 1.081753 33 H 3.230633 2.148021 6.151803 12.269389 3.144840 34 H 3.228882 5.002379 1.921751 8.162766 4.361472 35 H 5.082065 6.130173 3.320914 10.942709 6.139861 36 H 6.877184 8.915346 3.348991 7.711979 8.177847 37 H 6.890999 9.103483 4.071378 5.633700 8.092799 38 H 8.079009 10.311412 5.833796 3.489098 9.114111 39 H 6.609375 8.652288 4.888291 3.492839 7.458357 40 H 5.102701 7.183611 2.519512 5.646956 6.185307 41 H 4.195065 4.527958 4.927343 10.708992 4.579392 42 H 7.135407 6.241895 8.279522 14.920753 7.137897 43 H 6.722562 6.104481 7.446187 14.699398 6.989194 44 H 3.256652 3.959694 4.084273 10.971900 4.115705 45 H 2.512105 4.184309 2.758602 9.215117 3.742834 46 H 5.628375 6.944906 2.986764 9.629712 6.651326 47 H 6.629714 7.911865 3.468061 10.535819 7.733232 48 H 6.079696 6.931705 4.176819 11.319300 6.977955 11 12 13 14 15 11 C 0.000000 12 C 2.522326 0.000000 13 C 3.374791 1.552429 0.000000 14 C 4.788104 2.542715 1.564085 0.000000 15 C 5.879954 3.914620 2.559264 1.532890 0.000000 16 C 5.442627 2.965361 2.519470 1.503115 2.479307 17 C 7.204302 4.782122 4.813017 3.912254 4.670215 18 C 6.661931 4.379445 4.266500 3.668017 4.343774 19 C 10.361270 8.962763 8.925090 8.915587 9.256422 20 C 7.375009 5.359747 5.279522 4.930537 5.474416 21 C 8.368149 6.404664 6.525623 6.142900 6.764005 22 C 9.246220 7.484116 7.591983 7.340556 7.878965 23 C 9.243198 7.673258 7.625254 7.538707 7.927509 24 C 8.353191 6.827143 6.593154 6.594267 6.866855 25 C 7.376568 5.628084 5.337408 5.232530 5.557384 26 C 3.298336 2.514013 1.523558 2.534573 2.995656 27 C 3.710753 3.580674 2.532171 3.620010 3.662535 28 C 4.375957 4.720953 3.806709 4.767380 4.656442 29 C 4.688655 5.079992 4.350249 5.121799 5.096071 30 C 4.363197 4.392011 3.848206 4.420224 4.637440 31 C 3.672734 3.108343 2.562033 3.123250 3.615783 32 H 3.129311 4.453996 5.212083 6.623357 7.622607 33 H 1.081195 2.858386 3.576581 4.862651 5.900219 34 H 4.367112 2.653882 1.922030 2.480079 3.073660 35 H 4.908376 2.738629 2.167784 1.093676 2.154412 36 H 8.123980 5.740242 5.872332 4.948590 5.669759 37 H 8.614639 6.559121 6.818029 6.309324 7.041700 38 H 10.086375 8.347003 8.554810 8.272267 8.857954 39 H 8.599315 7.283329 6.934211 7.070376 7.209380 40 H 6.822074 5.137482 4.618280 4.607043 4.785352 41 H 3.994295 3.820317 2.723244 3.860336 3.814304 42 H 5.521020 6.127854 5.434081 6.172878 6.060677 43 H 5.014696 5.072923 4.697408 5.095090 5.350784 44 H 2.726169 1.091399 2.187924 2.814888 4.224947 45 H 3.301491 1.091499 2.176617 2.730073 4.173174 46 H 6.056135 4.217310 2.780265 2.167507 1.092402 47 H 6.834542 4.708799 3.511347 2.171025 1.093017 48 H 5.861886 4.237447 2.826129 2.173291 1.092755 16 17 18 19 20 16 C 0.000000 17 C 2.431240 0.000000 18 C 2.227509 1.371042 0.000000 19 C 7.735709 6.608011 5.696964 0.000000 20 C 3.594502 2.534535 1.468925 4.228141 0.000000 21 C 4.719675 3.026700 2.501577 3.716319 1.402124 22 C 5.975423 4.403927 3.772463 2.451254 2.423239 23 C 6.322917 5.203928 4.267872 1.429103 2.799039 24 C 5.540335 4.941678 3.762199 2.451883 2.423436 25 C 4.157128 3.761841 2.484957 3.717578 1.401496 26 C 3.860774 6.241044 5.752082 10.290126 6.760452 27 C 4.869606 7.232966 6.550430 10.525566 7.367959 28 C 6.123973 8.525276 7.903000 11.860963 8.747723 29 C 6.573547 8.983441 8.548538 12.909570 9.544211 30 C 5.868148 8.211927 7.959601 12.727883 9.090953 31 C 4.526444 6.850032 6.606900 11.486496 7.762236 32 H 6.752115 7.920354 7.032847 8.869588 7.123875 33 H 5.723541 7.622033 7.212795 11.278097 8.073564 34 H 2.436202 4.184766 3.169569 7.100634 3.779943 35 H 2.118638 4.260354 4.329854 9.798363 5.699527 36 H 3.490181 1.080556 2.214620 6.603526 2.938593 37 H 4.826169 2.738870 2.728222 4.582063 2.162173 38 H 6.863714 5.067797 4.646991 2.672757 3.406905 39 H 6.182610 5.881141 4.631982 2.674326 3.407060 40 H 3.777554 4.032079 2.684713 4.592390 2.151099 41 H 4.887132 7.130837 6.272286 9.761876 6.903146 42 H 7.638106 10.050426 9.625290 13.927642 10.614867 43 H 6.513083 8.771865 8.660962 13.621339 9.867012 44 H 3.381840 5.137753 5.005569 9.878746 6.125760 45 H 2.550417 3.917370 3.529961 8.124181 4.475507 46 H 2.764012 4.794605 4.184802 8.566176 5.079926 47 H 2.689942 4.481146 4.392629 9.426578 5.577495 48 H 3.434240 5.704192 5.400100 10.234718 6.522270 21 22 23 24 25 21 C 0.000000 22 C 1.384610 0.000000 23 C 2.410372 1.401778 0.000000 24 C 2.788573 2.426360 1.400759 0.000000 25 C 2.414249 2.788683 2.410457 1.385673 0.000000 26 C 8.033502 9.075053 9.029514 7.920914 6.709785 27 C 8.700171 9.608436 9.363471 8.141531 7.056114 28 C 10.082985 10.991680 10.722781 9.479239 8.418042 29 C 10.842928 11.851287 11.708876 10.520155 9.377654 30 C 10.324160 11.432299 11.452607 10.358504 9.127253 31 C 8.970054 10.101848 10.183157 9.141147 7.878316 32 H 7.901710 8.349250 8.075482 7.308200 6.801323 33 H 9.094783 10.057149 10.110283 9.202379 8.146074 34 H 5.110396 6.003357 5.847914 4.729863 3.538064 35 H 6.800576 8.070033 8.398339 7.541325 6.166515 36 H 2.928836 4.249095 5.271799 5.285406 4.289266 37 H 1.085133 2.132976 3.388736 3.873471 3.402561 38 H 2.147219 1.084650 2.157947 3.408447 3.873301 39 H 3.873315 3.408763 2.157174 1.084752 2.148177 40 H 3.395883 3.872895 3.394250 2.143194 1.084237 41 H 8.253058 9.046670 8.670393 7.396456 6.412345 42 H 11.920425 12.917831 12.746690 11.537485 10.416827 43 H 11.053628 12.213983 12.317469 11.269404 10.005544 44 H 7.091925 8.249546 8.560271 7.781794 6.545547 45 H 5.418313 6.518828 6.815860 6.094999 4.904005 46 H 6.435448 7.421653 7.300233 6.144031 4.914605 47 H 6.773460 7.928543 8.083189 7.119400 5.808627 48 H 7.826974 8.928892 8.928354 7.816159 6.534814 26 27 28 29 30 26 C 0.000000 27 C 1.394997 0.000000 28 C 2.408708 1.386142 0.000000 29 C 2.826817 2.429144 1.385843 0.000000 30 C 2.444126 2.786322 2.382467 1.390760 0.000000 31 C 1.395910 2.380299 2.723550 2.395388 1.384904 32 H 5.631984 5.618625 6.444453 7.211212 7.222372 33 H 3.134471 3.639292 4.048093 4.052181 3.593877 34 H 3.193894 3.608850 4.993648 5.875487 5.632464 35 H 2.760442 4.038231 4.995294 5.051070 4.098012 36 H 7.295025 8.309056 9.596154 10.023525 9.207195 37 H 8.336630 9.144339 10.513875 11.159952 10.516781 38 H 10.054135 10.632958 12.018306 12.848437 12.383365 39 H 8.144125 8.180001 9.463807 10.597401 10.577595 40 H 5.888829 6.118813 7.458461 8.467302 8.308905 41 H 2.146596 1.082843 2.148327 3.405028 3.869086 42 H 3.910745 3.405299 2.147638 1.084138 2.164476 43 H 3.411297 3.870222 3.380496 2.164484 1.084442 44 H 2.736110 3.983712 4.921160 4.976808 4.043476 45 H 3.459563 4.486994 5.711438 6.133505 5.428823 46 H 3.321308 3.652448 4.735265 5.441270 5.224069 47 H 4.005049 4.724218 5.637637 5.959400 5.405738 48 H 2.663145 3.187353 3.925519 4.235453 3.849037 31 32 33 34 35 31 C 0.000000 32 H 6.482676 0.000000 33 H 3.099234 4.160669 0.000000 34 H 4.432165 4.992620 4.943921 0.000000 35 H 2.826917 7.117659 4.779472 3.483056 0.000000 36 H 7.847479 8.723339 8.547477 5.226818 5.203723 37 H 9.139616 8.362699 9.276892 5.639894 6.813931 38 H 11.037038 9.107139 10.901432 7.027689 8.939419 39 H 9.437284 7.357935 9.472622 5.016553 8.079642 40 H 7.119089 6.434032 7.551925 2.749986 5.623789 41 H 3.368670 5.272702 4.194553 3.168552 4.519209 42 H 3.389586 7.994095 4.819182 6.929461 6.058269 43 H 2.135476 8.013370 4.108005 6.553540 4.569808 44 H 2.800621 5.152378 2.688682 3.638185 2.564065 45 H 4.101937 4.591036 3.791989 2.551066 3.022540 46 H 4.247468 7.394371 6.230214 2.649508 3.061935 47 H 4.426889 8.580127 6.823749 3.884249 2.514380 48 H 3.065703 7.872484 5.720878 3.745566 2.475521 36 37 38 39 40 36 H 0.000000 37 H 2.307315 0.000000 38 H 4.709365 2.457868 0.000000 39 H 6.299951 4.958178 4.303579 0.000000 40 H 4.761192 4.298837 4.957524 2.473783 0.000000 41 H 8.207852 8.808188 10.092926 7.332929 5.430013 42 H 11.086566 12.243173 13.920227 11.573405 9.486379 43 H 9.717721 11.162842 13.133707 11.540900 9.229111 44 H 6.028891 7.105347 9.058947 8.295638 6.100016 45 H 4.822960 5.522128 7.339358 6.665670 4.588877 46 H 5.806081 6.871289 8.447054 6.371244 4.035479 47 H 5.371841 6.959294 8.857837 7.538658 5.152132 48 H 6.700850 8.106912 9.918567 8.081723 5.696551 41 42 43 44 45 41 H 0.000000 42 H 4.290066 0.000000 43 H 4.953058 2.523288 0.000000 44 H 4.469461 5.976538 4.522252 0.000000 45 H 4.562993 7.192374 6.079108 1.773120 0.000000 46 H 3.491347 6.397049 6.059571 4.762540 4.400006 47 H 4.892545 6.874034 5.986015 4.910746 4.820518 48 H 3.549889 5.132934 4.547126 4.414784 4.733964 46 47 48 46 H 0.000000 47 H 1.775747 0.000000 48 H 1.774506 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307228 0.0724239 0.0656035 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9841709229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000581 0.000021 0.000073 Rot= 1.000000 0.000002 -0.000008 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2463 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2451 1407. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674637 A.U. after 6 cycles NFock= 6 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 0.000008712 -0.000004097 0.000000866 2 9 -0.000000648 -0.000000211 0.000001021 3 9 -0.000005154 0.000002849 0.000002948 4 8 0.000004283 0.000008700 -0.000013349 5 7 0.000000123 -0.000010618 0.000004772 6 7 -0.000003302 0.000001755 -0.000000993 7 7 -0.000000084 -0.000007839 -0.000003209 8 7 0.000007160 -0.000003574 0.000000925 9 7 -0.000002215 -0.000001362 -0.000001783 10 6 0.000000634 0.000006523 0.000003538 11 6 0.000001756 0.000009475 0.000001968 12 6 0.000002677 0.000008654 -0.000002774 13 6 0.000006044 -0.000006835 0.000002906 14 6 0.000003903 -0.000004550 -0.000002209 15 6 -0.000004633 -0.000000478 0.000000909 16 6 -0.000024630 0.000006110 0.000000647 17 6 0.000000346 0.000003468 -0.000001806 18 6 0.000000739 -0.000003203 0.000002492 19 6 0.000001078 0.000000850 0.000000695 20 6 0.000001484 0.000000374 -0.000006297 21 6 -0.000000038 -0.000003284 0.000003134 22 6 -0.000005541 0.000002202 -0.000001489 23 6 0.000003619 -0.000003934 -0.000001176 24 6 -0.000002473 0.000000233 -0.000001123 25 6 0.000000716 0.000002145 0.000000018 26 6 0.000000101 0.000001254 -0.000002661 27 6 -0.000000178 -0.000000139 0.000001820 28 6 0.000006857 0.000000139 -0.000007633 29 6 0.000001182 0.000000076 0.000002389 30 6 -0.000001371 0.000001033 0.000004027 31 6 -0.000001294 0.000002618 -0.000005493 32 1 -0.000000211 -0.000000500 0.000000791 33 1 0.000000181 -0.000000389 0.000000927 34 1 -0.000003056 -0.000005793 0.000013514 35 1 0.000000892 0.000003007 0.000000187 36 1 -0.000002684 0.000000228 -0.000001519 37 1 0.000000108 -0.000002131 0.000000656 38 1 -0.000000706 -0.000001454 0.000000229 39 1 0.000000808 -0.000000584 -0.000001127 40 1 0.000001813 -0.000002312 0.000000572 41 1 -0.000001045 0.000000689 0.000002448 42 1 0.000000985 0.000001062 0.000000259 43 1 0.000000352 0.000000889 -0.000000098 44 1 -0.000001823 -0.000000802 0.000003212 45 1 0.000000346 -0.000002329 -0.000000677 46 1 0.000001928 0.000001346 -0.000000076 47 1 0.000001976 0.000000362 -0.000001342 48 1 0.000000281 0.000000377 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024630 RMS 0.000004098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015049 RMS 0.000002026 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.25D-08 DEPred=-9.65D-09 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.57D-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 --- 0.00189 0.00311 0.00336 0.00418 0.00776 Eigenvalues --- 0.00953 0.01035 0.01322 0.01617 0.01645 Eigenvalues --- 0.01801 0.01874 0.02036 0.02064 0.02078 Eigenvalues --- 0.02139 0.02147 0.02181 0.02183 0.02184 Eigenvalues --- 0.02193 0.02211 0.02218 0.02218 0.02236 Eigenvalues --- 0.02244 0.02257 0.02266 0.02270 0.02290 Eigenvalues --- 0.02406 0.02493 0.02511 0.03021 0.03219 Eigenvalues --- 0.04505 0.04730 0.05014 0.05172 0.05507 Eigenvalues --- 0.05603 0.05652 0.05822 0.05970 0.06605 Eigenvalues --- 0.07045 0.08455 0.08466 0.09678 0.12729 Eigenvalues --- 0.15290 0.15726 0.15924 0.15947 0.15994 Eigenvalues --- 0.16000 0.16001 0.16003 0.16003 0.16005 Eigenvalues --- 0.16017 0.16031 0.16345 0.16723 0.18363 Eigenvalues --- 0.19033 0.19687 0.20836 0.22030 0.22438 Eigenvalues --- 0.22644 0.22919 0.23322 0.23564 0.23896 Eigenvalues --- 0.24006 0.24503 0.24704 0.24964 0.24986 Eigenvalues --- 0.25035 0.25183 0.25474 0.25842 0.26503 Eigenvalues --- 0.27249 0.28083 0.29297 0.30236 0.31077 Eigenvalues --- 0.31757 0.33324 0.34074 0.34473 0.34506 Eigenvalues --- 0.34538 0.34612 0.34782 0.34809 0.35325 Eigenvalues --- 0.35419 0.35453 0.35480 0.35489 0.35541 Eigenvalues --- 0.35665 0.35864 0.35950 0.36027 0.36398 Eigenvalues --- 0.39521 0.40015 0.41075 0.41740 0.42461 Eigenvalues --- 0.43087 0.43530 0.45510 0.46576 0.46744 Eigenvalues --- 0.46890 0.47006 0.47226 0.47611 0.47761 Eigenvalues --- 0.48027 0.48194 0.50816 0.51381 0.52423 Eigenvalues --- 0.52993 0.54113 0.54581 0.57404 0.60432 Eigenvalues --- 0.64532 0.68442 1.26435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.44480003D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.11479 -1.11479 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038963 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27978 -0.00001 0.00002 -0.00003 -0.00001 3.27977 R2 3.23815 -0.00000 -0.00002 0.00000 -0.00002 3.23814 R3 2.55763 0.00000 -0.00001 0.00000 -0.00001 2.55762 R4 2.53580 -0.00001 0.00001 -0.00001 0.00000 2.53580 R5 2.64833 -0.00000 0.00003 -0.00001 0.00001 2.64835 R6 1.84503 0.00002 0.00005 -0.00001 0.00004 1.84507 R7 2.54806 -0.00000 0.00002 -0.00001 0.00001 2.54807 R8 2.54210 0.00000 -0.00002 0.00001 -0.00001 2.54209 R9 2.72843 -0.00000 -0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 -0.00000 0.00000 -0.00000 2.49576 R11 2.56471 -0.00000 0.00000 -0.00000 -0.00000 2.56471 R12 2.49543 -0.00000 0.00001 -0.00000 0.00000 2.49544 R13 2.46393 0.00001 -0.00002 0.00002 -0.00001 2.46392 R14 2.60298 -0.00000 0.00001 0.00000 0.00001 2.60299 R15 2.19631 -0.00000 -0.00000 0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 0.00000 2.04316 R18 2.93367 0.00000 -0.00001 0.00000 -0.00001 2.93366 R19 2.06244 0.00000 0.00001 -0.00000 0.00001 2.06245 R20 2.06263 -0.00000 0.00001 -0.00000 0.00000 2.06264 R21 2.95569 0.00000 0.00002 -0.00000 0.00001 2.95571 R22 2.87911 0.00000 -0.00000 -0.00001 -0.00001 2.87910 R23 2.89674 -0.00000 -0.00002 0.00001 -0.00001 2.89673 R24 2.84048 0.00000 -0.00000 0.00000 -0.00000 2.84047 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 -0.00000 0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 -0.00000 0.00000 -0.00000 2.06501 R29 2.59089 0.00000 0.00000 0.00000 0.00001 2.59090 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 -0.00001 0.00001 -0.00000 2.77586 R32 2.70061 -0.00000 0.00001 -0.00000 0.00000 2.70062 R33 2.64963 0.00000 -0.00001 0.00001 0.00000 2.64963 R34 2.64844 0.00000 -0.00001 0.00000 -0.00000 2.64844 R35 2.61653 -0.00000 0.00000 -0.00000 -0.00000 2.61653 R36 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R37 2.64898 0.00000 -0.00001 0.00001 -0.00001 2.64897 R38 2.04969 0.00000 -0.00000 0.00000 0.00000 2.04969 R39 2.64705 0.00000 -0.00000 -0.00000 -0.00000 2.64705 R40 2.61854 -0.00000 -0.00000 0.00000 -0.00000 2.61854 R41 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63789 0.00000 0.00001 -0.00000 0.00001 2.63790 R45 2.61943 0.00000 -0.00000 0.00001 0.00000 2.61943 R46 2.04628 -0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 -0.00001 0.00000 -0.00001 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00001 2.62816 R49 2.04872 0.00000 -0.00000 0.00000 -0.00000 2.04872 R50 2.61709 -0.00000 0.00000 -0.00001 -0.00000 2.61709 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56447 0.00000 -0.00001 0.00001 -0.00000 1.56447 A2 1.85866 -0.00000 0.00001 -0.00003 -0.00002 1.85864 A3 1.91397 -0.00000 0.00000 -0.00001 -0.00000 1.91397 A4 2.10936 0.00000 -0.00001 0.00001 -0.00001 2.10935 A5 2.25921 -0.00000 0.00001 0.00000 0.00001 2.25922 A6 1.78713 0.00000 -0.00001 0.00001 0.00000 1.78713 A7 1.78443 0.00000 -0.00000 0.00001 0.00000 1.78443 A8 1.96044 -0.00000 0.00001 0.00001 0.00002 1.96045 A9 2.01091 -0.00000 0.00000 -0.00001 -0.00000 2.01090 A10 2.12129 0.00000 0.00001 0.00000 0.00001 2.12130 A11 2.15096 0.00000 -0.00001 0.00001 -0.00000 2.15096 A12 1.92833 -0.00000 0.00000 -0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20902 0.00000 -0.00001 0.00000 -0.00000 2.20902 A15 1.96613 0.00000 -0.00000 0.00000 -0.00000 1.96613 A16 1.90082 0.00000 -0.00000 0.00002 0.00002 1.90084 A17 1.85738 -0.00000 -0.00003 -0.00000 -0.00003 1.85735 A18 1.92830 -0.00000 0.00001 0.00001 0.00001 1.92832 A19 1.91270 -0.00000 0.00002 -0.00003 -0.00001 1.91270 A20 1.89610 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91823 -0.00000 -0.00001 -0.00000 -0.00001 1.91822 A22 1.92659 0.00000 -0.00003 0.00004 0.00000 1.92659 A23 1.87114 0.00000 0.00002 -0.00002 0.00000 1.87114 A24 1.90850 0.00000 -0.00000 0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00002 -0.00001 0.00001 1.91338 A26 1.92577 -0.00000 0.00001 -0.00001 -0.00000 1.92577 A27 1.94521 -0.00000 0.00000 -0.00000 0.00000 1.94521 A28 1.92753 0.00000 -0.00001 0.00000 -0.00001 1.92752 A29 1.88483 -0.00000 -0.00001 -0.00001 -0.00002 1.88481 A30 1.91104 -0.00000 0.00002 -0.00001 0.00001 1.91105 A31 1.90367 0.00000 0.00001 0.00001 0.00002 1.90369 A32 1.89044 -0.00000 -0.00001 0.00001 0.00000 1.89044 A33 1.92290 -0.00000 0.00002 -0.00002 -0.00000 1.92289 A34 1.92712 0.00000 0.00000 0.00001 0.00001 1.92713 A35 1.93053 0.00000 -0.00003 0.00002 -0.00001 1.93052 A36 1.89700 0.00000 0.00001 -0.00000 0.00001 1.89701 A37 1.89539 0.00000 -0.00000 -0.00000 -0.00000 1.89539 A38 1.89004 -0.00000 0.00000 -0.00000 0.00000 1.89004 A39 1.98226 -0.00000 0.00000 -0.00001 -0.00000 1.98226 A40 2.14197 0.00001 0.00001 0.00002 0.00003 2.14200 A41 2.15868 -0.00001 -0.00001 -0.00001 -0.00003 2.15865 A42 1.92754 0.00000 0.00002 0.00000 0.00002 1.92756 A43 2.10715 -0.00000 -0.00002 -0.00002 -0.00003 2.10711 A44 2.24823 0.00000 0.00000 0.00001 0.00001 2.24824 A45 1.98998 -0.00000 -0.00002 -0.00001 -0.00003 1.98995 A46 2.08820 -0.00000 -0.00002 0.00001 -0.00001 2.08819 A47 2.20490 0.00000 0.00003 0.00000 0.00004 2.20494 A48 2.11543 -0.00000 0.00001 -0.00000 0.00000 2.11544 A49 2.09282 0.00000 0.00001 0.00001 0.00002 2.09284 A50 2.07493 -0.00000 -0.00001 -0.00001 -0.00002 2.07491 A51 2.10861 0.00000 0.00001 0.00000 0.00001 2.10862 A52 2.09821 0.00000 0.00002 0.00000 0.00002 2.09823 A53 2.07622 -0.00000 -0.00003 -0.00000 -0.00003 2.07618 A54 2.09049 0.00000 0.00001 -0.00000 0.00001 2.09050 A55 2.10022 -0.00000 -0.00000 0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 -0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 -0.00000 0.00001 -0.00000 0.00001 2.09384 A58 2.09596 0.00000 0.00001 0.00000 0.00001 2.09597 A59 2.09339 -0.00000 -0.00002 -0.00000 -0.00002 2.09337 A60 2.09056 0.00000 0.00001 0.00000 0.00001 2.09057 A61 2.09254 -0.00000 -0.00001 0.00000 -0.00001 2.09253 A62 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10008 A63 2.10835 0.00000 0.00001 0.00000 0.00001 2.10836 A64 2.08225 0.00000 0.00000 0.00001 0.00001 2.08226 A65 2.09256 -0.00000 -0.00001 -0.00001 -0.00002 2.09254 A66 2.09964 -0.00000 0.00000 -0.00001 -0.00001 2.09963 A67 2.14049 0.00000 -0.00001 0.00000 -0.00000 2.14049 A68 2.04294 0.00000 0.00000 0.00001 0.00001 2.04295 A69 2.09464 -0.00000 -0.00001 -0.00000 -0.00001 2.09463 A70 2.08629 -0.00000 0.00001 -0.00001 -0.00000 2.08629 A71 2.10226 0.00000 -0.00000 0.00001 0.00001 2.10227 A72 2.07067 0.00000 -0.00000 0.00000 0.00000 2.07067 A73 2.07618 -0.00000 -0.00001 0.00001 -0.00001 2.07618 A74 2.13634 -0.00000 0.00001 -0.00001 0.00000 2.13634 A75 2.06292 0.00000 -0.00001 0.00001 0.00000 2.06292 A76 2.09978 -0.00000 0.00000 -0.00001 -0.00000 2.09978 A77 2.12048 -0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 0.00000 2.08234 A79 2.12007 -0.00000 -0.00000 -0.00000 -0.00000 2.12007 A80 2.08078 0.00000 -0.00000 0.00000 0.00000 2.08078 A81 2.08318 -0.00000 -0.00000 -0.00000 -0.00000 2.08318 A82 2.05280 0.00000 0.00001 0.00001 0.00001 2.05281 A83 2.14720 -0.00000 -0.00000 -0.00000 -0.00001 2.14719 A84 3.14077 -0.00000 0.00002 -0.00001 0.00001 3.14079 A85 3.14272 0.00000 -0.00005 0.00010 0.00005 3.14277 D1 0.00046 0.00000 -0.00001 0.00005 0.00004 0.00050 D2 3.11771 -0.00000 0.00004 -0.00001 0.00003 3.11774 D3 0.00689 -0.00000 -0.00001 -0.00004 -0.00006 0.00684 D4 -3.11189 -0.00000 -0.00004 -0.00002 -0.00006 -3.11195 D5 1.26003 -0.00000 0.00009 0.00000 0.00010 1.26012 D6 -0.84653 -0.00000 0.00013 -0.00002 0.00011 -0.84642 D7 -2.94468 0.00000 0.00012 -0.00002 0.00011 -2.94458 D8 0.00301 -0.00000 0.00005 -0.00007 -0.00002 0.00300 D9 3.10946 -0.00000 -0.00013 0.00000 -0.00012 3.10934 D10 -0.00425 0.00000 -0.00010 0.00021 0.00010 -0.00414 D11 -3.13637 -0.00000 0.00002 -0.00000 0.00001 -3.13636 D12 -3.10677 0.00000 0.00009 0.00013 0.00022 -3.10655 D13 0.04429 -0.00000 0.00021 -0.00008 0.00013 0.04443 D14 -1.57206 -0.00000 -0.00017 -0.00010 -0.00027 -1.57233 D15 2.56541 -0.00000 -0.00018 -0.00013 -0.00030 2.56510 D16 0.52433 -0.00000 -0.00016 -0.00013 -0.00030 0.52404 D17 1.52667 -0.00000 -0.00039 -0.00001 -0.00040 1.52627 D18 -0.61905 -0.00000 -0.00039 -0.00004 -0.00043 -0.61948 D19 -2.66012 -0.00000 -0.00038 -0.00004 -0.00042 -2.66055 D20 -0.00092 -0.00000 0.00002 -0.00009 -0.00007 -0.00100 D21 3.13315 0.00000 -0.00005 0.00008 0.00003 3.13318 D22 -0.00151 0.00000 -0.00008 0.00021 0.00013 -0.00138 D23 -3.13544 0.00000 -0.00001 0.00004 0.00003 -3.13541 D24 0.00338 -0.00000 0.00010 -0.00024 -0.00014 0.00324 D25 3.13508 -0.00000 -0.00002 -0.00002 -0.00004 3.13503 D26 -0.00774 0.00000 0.00003 -0.00004 -0.00001 -0.00775 D27 -3.12472 0.00000 -0.00002 0.00002 -0.00000 -3.12472 D28 0.01337 -0.00000 -0.00004 0.00001 -0.00003 0.01334 D29 3.14046 0.00000 -0.00001 0.00002 0.00001 3.14047 D30 0.91546 -0.00000 0.00007 -0.00013 -0.00006 0.91540 D31 3.03288 0.00000 0.00002 -0.00009 -0.00007 3.03281 D32 -1.13694 -0.00000 0.00004 -0.00011 -0.00007 -1.13701 D33 3.04573 0.00000 0.00007 -0.00010 -0.00002 3.04571 D34 -1.12003 0.00000 0.00002 -0.00005 -0.00003 -1.12006 D35 0.99333 0.00000 0.00004 -0.00007 -0.00003 0.99330 D36 -1.14874 -0.00000 0.00009 -0.00011 -0.00002 -1.14877 D37 0.96868 0.00000 0.00004 -0.00007 -0.00003 0.96865 D38 3.08204 -0.00000 0.00006 -0.00009 -0.00003 3.08201 D39 -1.04903 -0.00000 0.00002 -0.00001 0.00001 -1.04902 D40 1.07930 -0.00000 0.00003 -0.00002 0.00001 1.07932 D41 -3.13968 -0.00000 0.00001 -0.00001 -0.00000 -3.13968 D42 3.12180 0.00000 0.00005 -0.00003 0.00003 3.12183 D43 -1.03305 0.00000 0.00007 -0.00004 0.00003 -1.03302 D44 1.03115 -0.00000 0.00004 -0.00003 0.00002 1.03116 D45 1.01599 0.00000 0.00003 -0.00001 0.00002 1.01600 D46 -3.13887 0.00000 0.00004 -0.00002 0.00002 -3.13885 D47 -1.07467 0.00000 0.00002 -0.00002 0.00000 -1.07466 D48 -0.01483 0.00000 -0.00003 0.00004 0.00001 -0.01482 D49 -3.13961 0.00000 -0.00001 0.00004 0.00004 -3.13958 D50 2.06678 -0.00000 -0.00002 0.00002 -0.00000 2.06678 D51 -1.05800 -0.00000 0.00000 0.00003 0.00003 -1.05798 D52 -2.11351 -0.00000 -0.00001 0.00001 0.00000 -2.11350 D53 1.04490 -0.00000 0.00002 0.00002 0.00003 1.04493 D54 1.00544 0.00000 0.00001 -0.00007 -0.00006 1.00538 D55 3.10103 0.00000 0.00003 -0.00008 -0.00005 3.10098 D56 -1.09032 0.00000 0.00002 -0.00006 -0.00004 -1.09037 D57 -1.13240 -0.00000 0.00001 -0.00006 -0.00005 -1.13245 D58 0.96319 -0.00000 0.00003 -0.00007 -0.00004 0.96315 D59 3.05502 -0.00000 0.00002 -0.00005 -0.00004 3.05498 D60 3.08492 -0.00000 0.00000 -0.00007 -0.00007 3.08485 D61 -1.10268 -0.00000 0.00002 -0.00008 -0.00006 -1.10274 D62 0.98915 -0.00000 0.00001 -0.00006 -0.00005 0.98910 D63 2.36161 0.00000 -0.00028 0.00011 -0.00017 2.36144 D64 -0.80680 0.00000 -0.00022 0.00004 -0.00018 -0.80697 D65 -1.77323 0.00000 -0.00027 0.00010 -0.00017 -1.77340 D66 1.34155 -0.00000 -0.00022 0.00004 -0.00018 1.34137 D67 0.30084 0.00000 -0.00025 0.00011 -0.00014 0.30070 D68 -2.86756 0.00000 -0.00020 0.00005 -0.00015 -2.86771 D69 -0.01276 0.00000 0.00003 0.00003 0.00006 -0.01270 D70 -3.13871 0.00000 -0.00000 0.00002 0.00001 -3.13869 D71 3.10367 0.00000 0.00006 0.00000 0.00007 3.10373 D72 -0.02228 -0.00000 0.00003 -0.00001 0.00002 -0.02226 D73 2.87429 0.00000 0.00068 0.00005 0.00073 2.87502 D74 -0.26902 0.00000 0.00067 0.00006 0.00073 -0.26829 D75 -0.28374 0.00000 0.00072 0.00007 0.00079 -0.28296 D76 2.85613 0.00000 0.00071 0.00007 0.00078 2.85691 D77 3.12926 0.00000 0.00004 0.00000 0.00004 3.12930 D78 -0.03135 0.00000 0.00007 0.00001 0.00007 -0.03127 D79 -0.01064 0.00000 0.00005 0.00000 0.00005 -0.01059 D80 3.11194 0.00000 0.00008 0.00000 0.00008 3.11202 D81 -3.13236 -0.00000 -0.00003 -0.00000 -0.00004 -3.13240 D82 0.00130 -0.00000 -0.00004 -0.00001 -0.00005 0.00126 D83 0.00755 -0.00000 -0.00004 0.00000 -0.00004 0.00751 D84 3.14122 -0.00000 -0.00004 -0.00001 -0.00005 3.14117 D85 0.00625 -0.00000 -0.00002 -0.00000 -0.00002 0.00623 D86 3.13842 0.00000 -0.00000 0.00000 0.00000 3.13842 D87 -3.11657 -0.00000 -0.00005 -0.00000 -0.00005 -3.11662 D88 0.01560 -0.00000 -0.00003 0.00000 -0.00003 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00134 -0.00000 -0.00001 -0.00000 -0.00001 0.00132 D91 0.00746 -0.00000 -0.00002 -0.00001 -0.00003 0.00744 D92 -3.13087 -0.00000 -0.00003 -0.00000 -0.00004 -3.13091 D93 3.14048 0.00000 0.00000 0.00001 0.00001 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00221 D95 -0.00437 0.00000 0.00002 0.00000 0.00002 -0.00436 D96 3.14053 0.00000 0.00001 -0.00000 0.00001 3.14055 D97 -0.00014 0.00000 0.00001 -0.00000 0.00001 -0.00013 D98 -3.13376 0.00000 0.00001 0.00000 0.00002 -3.13374 D99 3.13812 0.00000 0.00001 0.00000 0.00001 3.13814 D100 0.00450 0.00000 0.00002 0.00001 0.00003 0.00453 D101 -3.12574 0.00000 0.00003 -0.00000 0.00002 -3.12572 D102 0.01400 -0.00000 0.00003 -0.00000 0.00002 0.01402 D103 -0.00004 0.00000 0.00001 -0.00001 -0.00000 -0.00004 D104 3.13970 0.00000 0.00000 -0.00001 -0.00001 3.13969 D105 -0.01309 -0.00000 -0.00002 -0.00002 -0.00004 -0.01313 D106 3.12555 -0.00000 -0.00003 0.00000 -0.00003 3.12552 D107 -3.13839 -0.00000 0.00000 -0.00001 -0.00001 -3.13840 D108 0.00025 -0.00000 -0.00001 0.00001 0.00000 0.00025 D109 3.14128 0.00000 -0.00001 0.00001 0.00001 3.14129 D110 -0.00019 0.00000 0.00001 -0.00000 0.00001 -0.00018 D111 0.00156 0.00000 -0.00000 0.00001 0.00001 0.00157 D112 -3.13991 0.00000 0.00001 -0.00000 0.00001 -3.13990 D113 -3.14126 -0.00000 -0.00000 -0.00000 -0.00001 -3.14127 D114 -0.00011 -0.00000 0.00001 -0.00001 -0.00000 -0.00011 D115 0.00021 -0.00000 -0.00002 0.00001 -0.00001 0.00021 D116 3.14137 -0.00000 -0.00000 0.00000 -0.00000 3.14137 D117 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00000 D118 -3.14082 0.00000 0.00001 -0.00000 0.00001 -3.14081 D119 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D120 0.00121 0.00000 -0.00000 0.00001 0.00000 0.00122 D121 3.13846 0.00000 -0.00001 0.00002 0.00001 3.13847 D122 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D123 -0.00389 0.00000 -0.00001 0.00001 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00001 -0.00001 3.14060 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002291 0.000006 NO RMS Displacement 0.000390 0.000004 NO Predicted change in Energy=-7.224007D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963314 7.974786 6.690761 2 9 0 -2.005695 10.809859 2.800709 3 9 0 2.376984 9.376499 -0.045139 4 8 0 1.082242 8.429153 4.468246 5 7 0 1.113604 11.197541 5.094399 6 7 0 2.110747 10.925755 5.960402 7 7 0 2.709444 12.600708 4.564131 8 7 0 -0.487462 7.381336 6.489820 9 7 0 3.761935 4.213958 11.976205 10 6 0 3.041198 11.791930 5.602286 11 6 0 1.488176 12.192990 4.270758 12 6 0 -0.111270 10.433346 5.111916 13 6 0 -0.056010 9.193815 4.178895 14 6 0 -1.351028 8.339035 4.375532 15 6 0 -1.359484 7.114040 3.454096 16 6 0 -1.472803 7.892004 5.805457 17 6 0 -2.183097 7.278479 8.048210 18 6 0 -0.863318 7.033948 7.768649 19 6 0 2.979058 4.695218 11.264664 20 6 0 0.124091 6.441090 8.680394 21 6 0 -0.114085 6.366323 10.060116 22 6 0 0.816039 5.792720 10.910404 23 6 0 2.015147 5.285982 10.390470 24 6 0 2.268561 5.362960 9.014980 25 6 0 1.328896 5.935895 8.173039 26 6 0 0.063122 9.648917 2.729791 27 6 0 1.179835 9.297422 1.971229 28 6 0 1.291036 9.730499 0.659182 29 6 0 0.323036 10.513995 0.051182 30 6 0 -0.795716 10.871969 0.795810 31 6 0 -0.904781 10.438440 2.106578 32 1 0 3.992248 11.845106 6.114993 33 1 0 0.847331 12.585588 3.493476 34 1 0 0.913534 7.994674 5.326185 35 1 0 -2.211882 8.970565 4.138393 36 1 0 -2.733122 7.070889 8.954840 37 1 0 -1.027376 6.775457 10.479663 38 1 0 0.625042 5.741637 11.976883 39 1 0 3.197164 4.971458 8.613594 40 1 0 1.519971 5.989838 7.107138 41 1 0 1.956354 8.687301 2.415434 42 1 0 0.444853 10.833988 -0.977467 43 1 0 -1.585632 11.482787 0.372785 44 1 0 -0.939541 11.086206 4.831027 45 1 0 -0.257523 10.108545 6.143656 46 1 0 -0.474984 6.499406 3.636373 47 1 0 -2.250714 6.507488 3.634342 48 1 0 -1.360172 7.421467 2.405477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907869 0.000000 3 F 8.709531 5.418603 0.000000 4 O 4.638162 4.240731 4.790038 0.000000 5 N 5.436523 3.891187 5.597068 2.838489 0.000000 6 N 5.915043 5.190586 6.207866 3.085024 1.348378 7 N 7.622460 5.343158 5.634840 4.478710 2.190152 8 N 2.553899 5.260166 7.408874 2.765620 4.367383 9 N 9.343913 12.687048 13.156086 9.017653 10.155951 10 C 7.197884 5.855291 6.178098 4.053619 2.080113 11 C 6.592832 4.035001 5.229682 3.790812 1.345217 12 C 4.083066 3.012024 5.822675 2.419828 1.443820 13 C 4.030871 2.883100 4.878042 1.401445 2.494206 14 C 2.844720 3.002270 5.875094 2.436703 3.842165 15 C 3.713376 3.808357 5.596834 2.952973 5.047943 16 C 1.735580 4.222128 7.159194 2.933414 4.256956 17 C 1.713549 6.327589 9.523567 4.980224 5.912045 18 C 2.541063 6.343734 8.777379 4.077311 5.328728 19 C 8.184616 11.570442 12.255142 7.983200 9.155998 20 C 3.980317 7.628421 9.477714 4.755274 6.038404 21 C 4.696575 8.719071 10.834333 6.079102 7.036067 22 C 6.070445 9.944899 11.632022 6.965848 7.945222 23 C 6.760369 10.211996 11.214508 6.769237 7.987971 24 C 6.292546 9.303501 9.909894 5.610854 7.123708 25 C 4.977679 7.983542 8.970769 4.472434 6.099942 26 C 5.258452 2.373356 3.623314 2.355559 3.015480 27 C 6.417868 3.622583 2.346307 2.645469 3.656368 28 C 7.586961 4.076714 1.341889 4.030641 4.674916 29 C 7.831456 3.615305 2.349867 4.943017 5.150366 30 C 6.916834 2.342547 3.606890 4.793836 4.714803 31 C 5.596596 1.353434 4.065413 3.682794 3.684723 32 H 7.980647 6.930479 6.830104 4.780025 3.122106 33 H 6.782562 3.431166 5.015963 4.275665 2.135540 34 H 4.110038 4.777572 5.736048 0.976368 3.217469 35 H 2.840917 2.283619 6.222894 3.354576 4.114878 36 H 2.448688 7.237567 10.603237 6.044122 6.835902 37 H 4.420636 8.729252 11.363386 6.581970 7.289698 38 H 6.768038 10.807859 12.681109 7.988204 8.796259 39 H 7.118199 9.744039 9.749396 5.797626 7.449166 40 H 4.920694 7.362625 7.959837 3.620168 5.597895 41 H 6.556618 4.511267 2.589660 2.246052 3.766748 42 H 8.865233 4.503375 2.593577 5.987093 6.119392 43 H 7.356691 2.554232 4.507043 5.763248 5.446180 44 H 4.151531 2.309814 6.139986 3.358444 2.072959 45 H 3.489063 3.837088 6.765922 2.724395 2.041284 46 H 4.206878 4.649884 5.474021 2.615510 5.169325 47 H 3.464457 4.389233 6.571559 3.936596 5.953737 48 H 4.608675 3.471903 4.877910 3.351990 5.254389 6 7 8 9 10 6 N 0.000000 7 N 2.261300 0.000000 8 N 4.426497 6.416411 0.000000 9 N 9.163216 11.242070 7.628242 0.000000 10 C 1.320699 1.357184 5.717736 9.928341 0.000000 11 C 2.201903 1.320529 5.655033 11.322935 2.084633 12 C 2.428941 3.599160 3.369704 10.039968 3.467603 13 C 3.296698 4.404891 2.968435 10.008682 4.285901 14 C 4.602914 5.889385 2.476520 10.046337 5.720058 15 C 5.731775 6.920395 3.169778 10.356918 6.772251 16 C 4.697817 6.419032 1.303852 8.888680 5.968828 17 C 6.008216 8.025078 2.305284 7.756535 7.324414 18 C 5.221205 7.349992 1.377443 6.859215 6.525088 19 C 8.228533 10.366610 6.483142 1.162238 9.079081 20 C 5.608687 7.846563 2.461030 5.390399 6.827573 21 C 6.522726 8.777569 3.730506 4.829865 7.698395 22 C 7.247540 9.497835 4.874872 3.508094 8.313722 23 C 7.172286 9.377286 5.086121 2.591343 8.142902 24 C 6.348231 8.508197 4.248051 3.509875 7.319502 25 C 5.514141 7.703886 2.867347 4.832061 6.620717 26 C 4.032361 4.368169 4.425256 11.345315 4.659687 27 C 4.408125 4.469289 5.183525 11.515571 4.782449 28 C 5.495771 5.049614 6.532838 12.830143 5.634434 29 C 6.187434 5.515072 7.206006 13.918429 6.311599 30 C 5.926503 5.429082 6.685902 13.787767 6.218557 31 C 4.917606 4.876227 5.360304 12.567098 5.442671 32 H 2.099798 2.149812 6.335104 9.625033 1.081754 33 H 3.230633 2.148021 6.151747 12.269303 3.144842 34 H 3.229053 5.002156 1.921723 8.162718 4.361461 35 H 5.082087 6.130142 3.320916 10.942718 6.139865 36 H 6.876752 8.915085 3.348983 7.712099 8.177446 37 H 6.891771 9.104443 4.071540 5.633685 8.093646 38 H 8.079631 10.312152 5.833878 3.489111 9.114787 39 H 6.608584 8.651097 4.888189 3.492839 7.457288 40 H 5.101696 7.182293 2.519352 5.646943 6.184092 41 H 4.195392 4.527560 4.927312 10.708840 4.579480 42 H 7.135661 6.241713 8.279517 14.920638 7.138054 43 H 6.722720 6.104490 7.446207 14.699377 6.989335 44 H 3.256607 3.959803 4.084365 10.972020 4.115722 45 H 2.511995 4.184336 2.758691 9.215250 3.742784 46 H 5.628471 6.944581 2.986657 9.629514 6.651253 47 H 6.629779 7.911700 3.467913 10.535602 7.733205 48 H 6.079869 6.931529 4.176733 11.319140 6.978009 11 12 13 14 15 11 C 0.000000 12 C 2.522325 0.000000 13 C 3.374612 1.552423 0.000000 14 C 4.788009 2.542715 1.564092 0.000000 15 C 5.879782 3.914613 2.559265 1.532883 0.000000 16 C 5.442535 2.965331 2.519468 1.503114 2.479308 17 C 7.204152 4.781995 4.812962 3.912248 4.670254 18 C 6.661868 4.379465 4.266510 3.668018 4.343727 19 C 10.361180 8.962842 8.925084 8.915559 9.256275 20 C 7.374956 5.359807 5.279528 4.930518 5.474308 21 C 8.368630 6.405105 6.525860 6.142974 6.763846 22 C 9.246628 7.484502 7.592175 7.340603 7.878789 23 C 9.243124 7.673339 7.625255 7.538684 7.927371 24 C 8.352602 6.826881 6.592935 6.594158 6.866762 25 C 7.375935 5.627754 5.337152 5.232412 5.557323 26 C 3.298132 2.514013 1.523553 2.534575 2.995667 27 C 3.710421 3.580669 2.532161 3.620006 3.662539 28 C 4.375638 4.720942 3.806698 4.767382 4.656464 29 C 4.688433 5.079976 4.350238 5.121811 5.096115 30 C 4.363087 4.391996 3.848198 4.420241 4.637493 31 C 3.672651 3.108335 2.562031 3.123266 3.615825 32 H 3.129313 4.453997 5.212122 6.623356 7.622623 33 H 1.081195 2.858393 3.576304 4.862511 5.899951 34 H 4.366921 2.653913 1.922038 2.480033 3.073572 35 H 4.908358 2.738622 2.167779 1.093679 2.154421 36 H 8.123787 5.740060 5.872256 4.948580 5.669827 37 H 8.615577 6.559886 6.818481 6.309512 7.041557 38 H 10.087087 8.347578 8.555114 8.272356 8.857750 39 H 8.598337 7.282836 6.933830 7.070205 7.209308 40 H 6.820936 5.136791 4.617769 4.606846 4.785374 41 H 3.993905 3.820309 2.723227 3.860317 3.814282 42 H 5.520804 6.127836 5.434069 6.172890 6.060725 43 H 5.014666 5.072912 4.697405 5.095115 5.350847 44 H 2.726294 1.091402 2.187932 2.814915 4.224972 45 H 3.301534 1.091500 2.176609 2.730052 4.173142 46 H 6.055852 4.217274 2.780236 2.167498 1.092401 47 H 6.834417 4.708801 3.511355 2.171028 1.093017 48 H 5.861723 4.237450 2.826140 2.173277 1.092755 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227522 1.371046 0.000000 19 C 7.735725 6.608075 5.696984 0.000000 20 C 3.594507 2.534559 1.468923 4.228163 0.000000 21 C 4.719740 3.026649 2.501579 3.716323 1.402124 22 C 5.975472 4.403912 3.772467 2.451258 2.423246 23 C 6.322933 5.203986 4.267890 1.429105 2.799059 24 C 5.540298 4.941772 3.762207 2.451890 2.423441 25 C 4.157081 3.761942 2.484965 3.717588 1.401494 26 C 3.860768 6.240998 5.752082 10.290086 6.760440 27 C 4.869599 7.232921 6.550410 10.525465 7.367911 28 C 6.123971 8.525242 7.902984 11.860848 8.747675 29 C 6.573550 8.983414 8.548536 12.909485 9.544183 30 C 5.868151 8.211900 7.959614 12.727846 9.090951 31 C 4.526444 6.849996 6.606916 11.486485 7.762244 32 H 6.752008 7.919993 7.032662 8.869417 7.123714 33 H 5.723462 7.621975 7.212776 11.278013 8.073540 34 H 2.436154 4.184671 3.169515 7.100586 3.779888 35 H 2.118640 4.260358 4.329881 9.798376 5.699542 36 H 3.490164 1.080555 2.214629 6.603643 2.938645 37 H 4.826311 2.738738 2.728246 4.582045 2.162185 38 H 6.863784 5.067741 4.646990 2.672759 3.406909 39 H 6.182541 5.881259 4.631987 2.674332 3.407060 40 H 3.777473 4.032235 2.684740 4.592385 2.151103 41 H 4.887113 7.130778 6.272243 9.761737 6.903069 42 H 7.638111 10.050404 9.625288 13.927543 10.614834 43 H 6.513093 8.771848 8.660988 13.621326 9.867027 44 H 3.381835 5.137654 5.005620 9.878858 6.125850 45 H 2.550361 3.917197 3.529977 8.124303 4.475589 46 H 2.764037 4.794676 4.184764 8.565998 5.079807 47 H 2.689939 4.481209 4.392553 9.426381 5.577342 48 H 3.434233 5.704217 5.400060 10.234576 6.522174 21 22 23 24 25 21 C 0.000000 22 C 1.384608 0.000000 23 C 2.410373 1.401775 0.000000 24 C 2.788556 2.426344 1.400756 0.000000 25 C 2.414233 2.788671 2.410462 1.385673 0.000000 26 C 8.033710 9.075217 9.029486 7.920668 6.709521 27 C 8.700326 9.608544 9.363387 8.141237 7.055815 28 C 10.083135 10.991782 10.722688 9.478940 8.417750 29 C 10.843110 11.851421 11.708810 10.519881 9.377383 30 C 10.324381 11.432477 11.452585 10.358268 9.127010 31 C 8.970291 10.102044 10.183156 9.140931 7.878082 32 H 7.902090 8.349590 8.075317 7.307478 6.800571 33 H 9.095293 10.057577 10.110221 9.201807 8.145467 34 H 5.110541 6.003466 5.847867 4.729611 3.537750 35 H 6.800708 8.070138 8.398356 7.541238 6.166417 36 H 2.928721 4.249057 5.271905 5.285591 4.289454 37 H 1.085131 2.132952 3.388721 3.873453 3.402557 38 H 2.147216 1.084651 2.157943 3.408434 3.873290 39 H 3.873299 3.408748 2.157169 1.084753 2.148174 40 H 3.395874 3.872881 3.394243 2.143181 1.084235 41 H 8.253170 9.046736 8.670273 7.396128 6.412016 42 H 11.920599 12.917958 12.746615 11.537203 10.416555 43 H 11.053870 12.214184 12.317468 11.269189 10.005321 44 H 7.092394 8.249962 8.560385 7.781576 6.545270 45 H 5.418807 6.519261 6.815979 6.094767 4.903685 46 H 6.435250 7.421433 7.300067 6.143937 4.914557 47 H 6.773159 7.928237 8.083001 7.119344 5.808623 48 H 7.826849 8.928745 8.928225 7.816053 6.534737 26 27 28 29 30 26 C 0.000000 27 C 1.394996 0.000000 28 C 2.408703 1.386142 0.000000 29 C 2.826811 2.429143 1.385840 0.000000 30 C 2.444123 2.786326 2.382469 1.390764 0.000000 31 C 1.395914 2.380308 2.723554 2.395391 1.384902 32 H 5.632129 5.618820 6.444686 7.211433 7.222555 33 H 3.134045 3.638658 4.047423 4.051638 3.593535 34 H 3.193898 3.608850 4.993648 5.875485 5.632465 35 H 2.760428 4.038215 4.995283 5.051068 4.098015 36 H 7.294961 8.309002 9.596110 10.023483 9.207145 37 H 8.337055 9.144700 10.514236 11.160354 10.517228 38 H 10.054417 10.633180 12.018525 12.848695 12.383669 39 H 8.143708 8.179523 9.463322 10.596944 10.577186 40 H 5.888331 6.118281 7.457955 8.466827 8.308458 41 H 2.146592 1.082842 2.148333 3.405030 3.869089 42 H 3.910738 3.405296 2.147634 1.084137 2.164478 43 H 3.411296 3.870226 3.380496 2.164486 1.084442 44 H 2.736115 3.983710 4.921149 4.976791 4.043458 45 H 3.459559 4.486989 5.711429 6.133489 5.428805 46 H 3.321275 3.652400 4.735236 5.441264 5.224076 47 H 4.005074 4.724229 5.637674 5.959473 5.405827 48 H 2.663170 3.187384 3.925568 4.235519 3.849104 31 32 33 34 35 31 C 0.000000 32 H 6.482823 0.000000 33 H 3.098972 4.160669 0.000000 34 H 4.432170 4.992647 4.943652 0.000000 35 H 2.826915 7.117665 4.779445 3.483021 0.000000 36 H 7.847416 8.722871 8.547400 5.226721 5.203712 37 H 9.140078 8.363511 9.277875 5.640208 6.814195 38 H 11.037357 9.107808 10.902169 7.027886 8.939577 39 H 9.436901 7.356779 9.471658 5.016160 8.079483 40 H 7.118643 6.432781 7.550823 2.749350 5.623602 41 H 3.368676 5.272886 4.193895 3.168545 4.519184 42 H 3.389587 7.994333 4.818654 6.929459 6.058268 43 H 2.135476 8.013549 4.107820 6.553544 4.569820 44 H 2.800613 5.152381 2.688884 3.638219 2.564085 45 H 4.101923 4.590971 3.792084 2.551095 3.022515 46 H 4.247469 7.394337 6.229812 2.649392 3.061938 47 H 4.426961 8.580114 6.823564 3.884137 2.514422 48 H 3.065754 7.872578 5.720573 3.745510 2.475502 36 37 38 39 40 36 H 0.000000 37 H 2.306932 0.000000 38 H 4.709238 2.457831 0.000000 39 H 6.300187 4.958161 4.303568 0.000000 40 H 4.761457 4.298848 4.957511 2.473759 0.000000 41 H 8.207790 8.808495 10.093098 7.332413 5.429440 42 H 11.086531 12.243568 13.920477 11.572939 9.485911 43 H 9.717677 11.163315 13.134039 11.540514 9.228693 44 H 6.028726 7.106150 9.059558 8.295196 6.099414 45 H 4.822728 5.522962 7.339983 6.665218 4.588195 46 H 5.806193 6.871096 8.446797 6.371187 4.035556 47 H 5.371950 6.958936 8.857454 7.538681 5.152314 48 H 6.700900 8.106822 9.918403 8.081620 5.696526 41 42 43 44 45 41 H 0.000000 42 H 4.290068 0.000000 43 H 4.953062 2.523289 0.000000 44 H 4.469457 5.976517 4.522237 0.000000 45 H 4.562985 7.192357 6.079093 1.773123 0.000000 46 H 3.491272 6.397048 6.059590 4.762536 4.399960 47 H 4.892519 6.874115 5.986124 4.910793 4.820485 48 H 3.549899 5.133003 4.547196 4.414809 4.733943 46 47 48 46 H 0.000000 47 H 1.775750 0.000000 48 H 1.774503 1.771590 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307251 0.0724248 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9952787231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000662 -0.000012 0.000114 Rot= 1.000000 0.000003 -0.000009 0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3010 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2354 1318. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 6 cycles NFock= 6 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 0.000008541 0.000000644 -0.000000341 2 9 -0.000002222 0.000000954 0.000001319 3 9 -0.000005451 0.000002858 0.000004046 4 8 -0.000003659 0.000003135 0.000003398 5 7 0.000002614 -0.000007871 0.000010383 6 7 -0.000006136 0.000001302 -0.000000859 7 7 -0.000009726 0.000007928 0.000010709 8 7 0.000011084 -0.000003342 0.000005699 9 7 0.000000959 -0.000001090 0.000001374 10 6 0.000004995 -0.000004092 -0.000007611 11 6 0.000010184 0.000001399 -0.000011342 12 6 -0.000001196 0.000012721 0.000003979 13 6 0.000007579 -0.000012689 0.000004066 14 6 0.000001971 0.000001520 0.000000216 15 6 -0.000004036 -0.000000262 -0.000002133 16 6 -0.000022459 0.000002053 -0.000001953 17 6 -0.000000333 -0.000003922 0.000002076 18 6 -0.000000904 0.000002625 -0.000004783 19 6 -0.000004139 -0.000000390 -0.000004844 20 6 -0.000000238 -0.000000080 -0.000003337 21 6 0.000000227 -0.000002377 0.000006520 22 6 -0.000007494 0.000002711 0.000000647 23 6 0.000005671 -0.000002855 -0.000000992 24 6 0.000000249 -0.000000756 -0.000001200 25 6 0.000001556 -0.000000394 -0.000001692 26 6 -0.000000520 0.000003584 -0.000003201 27 6 -0.000001276 0.000000247 0.000000845 28 6 0.000009472 -0.000001246 -0.000008638 29 6 -0.000002231 0.000001506 0.000003666 30 6 -0.000000880 0.000001330 0.000001942 31 6 0.000002816 -0.000001666 -0.000005310 32 1 -0.000000933 -0.000000451 0.000001493 33 1 0.000001055 -0.000001247 0.000000764 34 1 0.000001118 0.000001900 -0.000002588 35 1 0.000001476 0.000000805 0.000000073 36 1 -0.000002438 -0.000000212 -0.000001461 37 1 0.000000074 -0.000001418 -0.000000214 38 1 -0.000001028 -0.000001101 -0.000000009 39 1 0.000000639 -0.000000549 -0.000001595 40 1 0.000001378 -0.000001325 0.000000312 41 1 -0.000000615 0.000000653 0.000001839 42 1 0.000000914 0.000001280 -0.000000195 43 1 0.000000515 0.000000945 -0.000000007 44 1 -0.000000308 -0.000002030 0.000002912 45 1 -0.000000710 -0.000001806 -0.000001846 46 1 0.000001607 0.000000554 0.000000339 47 1 0.000002051 0.000000834 -0.000000891 48 1 0.000000189 -0.000000315 -0.000001572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022459 RMS 0.000004344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010644 RMS 0.000002005 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= -5.85D-09 DEPred=-7.22D-09 R= 8.10D-01 Trust test= 8.10D-01 RLast= 1.88D-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 --- 0.00150 0.00284 0.00329 0.00415 0.00770 Eigenvalues --- 0.00957 0.01019 0.01323 0.01606 0.01641 Eigenvalues --- 0.01802 0.01875 0.02047 0.02065 0.02078 Eigenvalues --- 0.02139 0.02147 0.02181 0.02183 0.02184 Eigenvalues --- 0.02192 0.02210 0.02217 0.02218 0.02236 Eigenvalues --- 0.02244 0.02258 0.02266 0.02269 0.02287 Eigenvalues --- 0.02411 0.02486 0.02512 0.03122 0.04441 Eigenvalues --- 0.04636 0.04735 0.05007 0.05213 0.05538 Eigenvalues --- 0.05569 0.05647 0.05809 0.05992 0.06622 Eigenvalues --- 0.07040 0.08463 0.08527 0.09672 0.12730 Eigenvalues --- 0.15289 0.15539 0.15741 0.15936 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16017 0.16043 0.16209 0.16768 0.18258 Eigenvalues --- 0.19055 0.19698 0.20666 0.21991 0.22222 Eigenvalues --- 0.22618 0.22924 0.23168 0.23449 0.23778 Eigenvalues --- 0.23978 0.24533 0.24749 0.24948 0.24983 Eigenvalues --- 0.25048 0.25227 0.25362 0.25847 0.26465 Eigenvalues --- 0.27255 0.27925 0.29316 0.30097 0.30999 Eigenvalues --- 0.31879 0.33372 0.34011 0.34474 0.34528 Eigenvalues --- 0.34546 0.34623 0.34794 0.34816 0.35325 Eigenvalues --- 0.35419 0.35453 0.35478 0.35484 0.35526 Eigenvalues --- 0.35666 0.35867 0.35966 0.36038 0.36423 Eigenvalues --- 0.39559 0.40027 0.41131 0.41749 0.42456 Eigenvalues --- 0.43119 0.43587 0.45514 0.46574 0.46749 Eigenvalues --- 0.46908 0.46986 0.47239 0.47650 0.47682 Eigenvalues --- 0.47974 0.48139 0.51197 0.51212 0.52373 Eigenvalues --- 0.53917 0.54496 0.54857 0.57120 0.60491 Eigenvalues --- 0.65139 0.69573 1.26629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.76402692D-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: 1.26988 -0.26988 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019076 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27977 -0.00001 -0.00000 -0.00002 -0.00002 3.27975 R2 3.23814 -0.00000 -0.00000 -0.00000 -0.00001 3.23813 R3 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R4 2.53580 -0.00001 0.00000 -0.00001 -0.00001 2.53579 R5 2.64835 -0.00000 0.00000 -0.00001 -0.00001 2.64834 R6 1.84507 -0.00000 0.00001 -0.00000 0.00001 1.84508 R7 2.54807 -0.00001 0.00000 -0.00001 -0.00000 2.54806 R8 2.54209 0.00001 -0.00000 0.00001 0.00001 2.54210 R9 2.72842 0.00000 -0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 -0.00000 0.00000 0.00000 2.49576 R11 2.56471 -0.00000 -0.00000 -0.00000 -0.00000 2.56470 R12 2.49544 -0.00000 0.00000 -0.00000 -0.00000 2.49544 R13 2.46392 0.00001 -0.00000 0.00002 0.00001 2.46394 R14 2.60299 -0.00000 0.00000 -0.00000 -0.00000 2.60299 R15 2.19631 0.00000 -0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93366 0.00001 -0.00000 0.00001 0.00001 2.93367 R19 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.95571 0.00000 0.00000 0.00001 0.00001 2.95572 R22 2.87910 0.00001 -0.00000 0.00002 0.00001 2.87911 R23 2.89673 0.00000 -0.00000 0.00001 0.00000 2.89673 R24 2.84047 0.00000 -0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 -0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 -0.00000 0.00000 0.00000 2.06501 R29 2.59090 0.00000 0.00000 0.00000 0.00000 2.59090 R30 2.04195 0.00000 -0.00000 -0.00000 -0.00000 2.04195 R31 2.77586 0.00000 -0.00000 0.00000 0.00000 2.77586 R32 2.70062 -0.00000 0.00000 -0.00001 -0.00001 2.70061 R33 2.64963 0.00001 0.00000 0.00001 0.00001 2.64964 R34 2.64844 0.00000 -0.00000 0.00000 0.00000 2.64844 R35 2.61653 -0.00000 -0.00000 -0.00000 -0.00001 2.61652 R36 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R37 2.64897 0.00001 -0.00000 0.00001 0.00001 2.64898 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64705 0.00000 -0.00000 0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 -0.00000 0.00000 0.00000 2.61854 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 2.63616 -0.00000 -0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61943 0.00000 0.00000 0.00001 0.00001 2.61943 R46 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61886 0.00000 -0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 0.00000 2.62816 R49 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R50 2.61709 -0.00000 -0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 0.00000 2.04930 A1 1.56447 0.00000 -0.00000 0.00001 0.00000 1.56448 A2 1.85864 0.00000 -0.00001 0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 -0.00000 -0.00001 -0.00001 1.91396 A4 2.10935 -0.00000 -0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00001 2.25922 A6 1.78713 0.00000 0.00000 0.00001 0.00001 1.78714 A7 1.78443 0.00000 0.00000 0.00001 0.00001 1.78444 A8 1.96045 -0.00000 0.00000 -0.00000 0.00000 1.96045 A9 2.01090 0.00000 -0.00000 -0.00001 -0.00001 2.01090 A10 2.12130 -0.00000 0.00000 -0.00000 0.00000 2.12130 A11 2.15096 0.00000 -0.00000 0.00001 0.00001 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 -0.00001 -0.00000 2.14579 A14 2.20902 0.00000 -0.00000 0.00001 0.00000 2.20902 A15 1.96613 -0.00000 -0.00000 -0.00000 -0.00000 1.96613 A16 1.90084 0.00000 0.00001 0.00002 0.00003 1.90087 A17 1.85735 0.00000 -0.00001 0.00000 -0.00001 1.85734 A18 1.92832 0.00000 0.00000 0.00001 0.00001 1.92833 A19 1.91270 -0.00000 -0.00000 -0.00002 -0.00002 1.91267 A20 1.89609 -0.00000 -0.00000 -0.00001 -0.00001 1.89608 A21 1.91822 -0.00000 -0.00000 -0.00001 -0.00002 1.91820 A22 1.92659 0.00000 0.00000 0.00001 0.00001 1.92660 A23 1.87114 0.00000 0.00000 0.00001 0.00001 1.87115 A24 1.90850 0.00000 -0.00000 -0.00000 -0.00000 1.90850 A25 1.91338 0.00000 0.00000 -0.00000 0.00000 1.91338 A26 1.92577 -0.00000 -0.00000 -0.00001 -0.00001 1.92576 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92752 0.00000 -0.00000 0.00000 0.00000 1.92752 A29 1.88481 -0.00000 -0.00000 -0.00000 -0.00001 1.88480 A30 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.90369 0.00000 0.00000 0.00000 0.00001 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92289 -0.00000 -0.00000 -0.00001 -0.00001 1.92288 A34 1.92713 0.00000 0.00000 0.00001 0.00001 1.92714 A35 1.93052 0.00000 -0.00000 0.00001 0.00000 1.93052 A36 1.89701 0.00000 0.00000 -0.00000 0.00000 1.89701 A37 1.89539 -0.00000 -0.00000 -0.00000 -0.00000 1.89538 A38 1.89004 -0.00000 0.00000 -0.00000 -0.00000 1.89004 A39 1.98226 -0.00000 -0.00000 -0.00000 -0.00000 1.98226 A40 2.14200 0.00001 0.00001 0.00002 0.00003 2.14203 A41 2.15865 -0.00000 -0.00001 -0.00002 -0.00002 2.15863 A42 1.92756 -0.00000 0.00001 -0.00000 0.00000 1.92756 A43 2.10711 -0.00000 -0.00001 -0.00001 -0.00002 2.10709 A44 2.24824 0.00000 0.00000 0.00001 0.00002 2.24826 A45 1.98995 0.00000 -0.00001 0.00000 -0.00001 1.98994 A46 2.08819 -0.00000 -0.00000 0.00000 -0.00000 2.08819 A47 2.20494 -0.00000 0.00001 -0.00000 0.00001 2.20495 A48 2.11544 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09284 0.00000 0.00000 0.00000 0.00001 2.09285 A50 2.07491 0.00000 -0.00001 -0.00000 -0.00001 2.07490 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10863 A52 2.09823 0.00000 0.00001 0.00000 0.00001 2.09824 A53 2.07618 -0.00000 -0.00001 -0.00000 -0.00001 2.07617 A54 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 -0.00000 -0.00000 0.00000 -0.00000 2.10022 A56 2.09244 0.00000 -0.00000 0.00000 0.00000 2.09244 A57 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A58 2.09597 -0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 0.00000 -0.00000 0.00000 -0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 0.00000 2.09057 A61 2.09253 0.00000 -0.00000 0.00000 0.00000 2.09254 A62 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08226 0.00000 0.00000 0.00001 0.00001 2.08227 A65 2.09254 -0.00000 -0.00001 -0.00001 -0.00001 2.09253 A66 2.09963 -0.00000 -0.00000 -0.00000 -0.00001 2.09963 A67 2.14049 0.00000 -0.00000 0.00001 0.00001 2.14049 A68 2.04295 -0.00000 0.00000 -0.00000 0.00000 2.04295 A69 2.09463 0.00000 -0.00000 0.00000 0.00000 2.09463 A70 2.08629 -0.00000 -0.00000 -0.00001 -0.00001 2.08627 A71 2.10227 0.00000 0.00000 0.00001 0.00001 2.10228 A72 2.07067 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 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Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001056 0.000006 NO RMS Displacement 0.000191 0.000004 NO Predicted change in Energy=-3.580482D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963337 7.974883 6.690820 2 9 0 -2.005754 10.809823 2.800632 3 9 0 2.376948 9.376410 -0.045156 4 8 0 1.082196 8.429180 4.468263 5 7 0 1.113656 11.197485 5.094444 6 7 0 2.110666 10.925694 5.960595 7 7 0 2.709645 12.600544 4.564331 8 7 0 -0.487502 7.381407 6.489820 9 7 0 3.762051 4.214098 11.976132 10 6 0 3.041242 11.791757 5.602528 11 6 0 1.488428 12.192824 4.270754 12 6 0 -0.111283 10.433397 5.111877 13 6 0 -0.056049 9.193837 4.178884 14 6 0 -1.351090 8.339088 4.375543 15 6 0 -1.359580 7.114085 3.454115 16 6 0 -1.472865 7.892076 5.805476 17 6 0 -2.183108 7.278527 8.048233 18 6 0 -0.863331 7.033998 7.768651 19 6 0 2.979140 4.695296 11.264587 20 6 0 0.124099 6.441135 8.680369 21 6 0 -0.114178 6.366086 10.060063 22 6 0 0.815968 5.792498 10.910331 23 6 0 2.015208 5.286047 10.390411 24 6 0 2.268720 5.363297 9.014955 25 6 0 1.329030 5.936218 8.173032 26 6 0 0.063078 9.648901 2.729760 27 6 0 1.179795 9.297387 1.971213 28 6 0 1.291002 9.730426 0.659150 29 6 0 0.322999 10.513902 0.051130 30 6 0 -0.795760 10.871892 0.795741 31 6 0 -0.904830 10.438397 2.106517 32 1 0 3.992217 11.844915 6.115375 33 1 0 0.847717 12.585404 3.493354 34 1 0 0.913474 7.994724 5.326218 35 1 0 -2.211925 8.970643 4.138408 36 1 0 -2.733135 7.070940 8.954863 37 1 0 -1.027576 6.774978 10.479610 38 1 0 0.624886 5.741196 11.976785 39 1 0 3.197421 4.972017 8.613576 40 1 0 1.520193 5.990354 7.107158 41 1 0 1.956308 8.687283 2.415451 42 1 0 0.444821 10.833869 -0.977527 43 1 0 -1.585675 11.482694 0.372691 44 1 0 -0.939499 11.086305 4.830941 45 1 0 -0.257625 10.108607 6.143608 46 1 0 -0.475058 6.499471 3.636357 47 1 0 -2.250788 6.507517 3.634406 48 1 0 -1.360322 7.421500 2.405492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907893 0.000000 3 F 8.709552 5.418603 0.000000 4 O 4.638155 4.240741 4.790051 0.000000 5 N 5.436493 3.891346 5.597116 2.838415 0.000000 6 N 5.914898 5.190733 6.208078 3.085026 1.348376 7 N 7.622429 5.343435 5.634988 4.478626 2.190154 8 N 2.553894 5.260155 7.408848 2.765587 4.367291 9 N 9.343921 12.687039 13.155963 9.017574 10.155753 10 C 7.197769 5.855509 6.178311 4.053560 2.080120 11 C 6.592872 4.035252 5.229602 3.790653 1.345221 12 C 4.083082 3.012070 5.822672 2.419817 1.443818 13 C 4.030880 2.883113 4.878045 1.401443 2.494206 14 C 2.844731 3.002243 5.875107 2.436717 3.842164 15 C 3.713391 3.808288 5.596843 2.953006 5.047943 16 C 1.735569 4.222121 7.159204 2.933420 4.256922 17 C 1.713546 6.327624 9.523559 4.980200 5.912001 18 C 2.541064 6.343753 8.777351 4.077274 5.328648 19 C 8.184623 11.570442 12.255030 7.983126 9.155826 20 C 3.980320 7.628435 9.477656 4.755219 6.038291 21 C 4.696566 8.719186 10.834354 6.079136 7.036147 22 C 6.070438 9.944993 11.632015 6.965860 7.945253 23 C 6.760378 10.212002 11.214410 6.769168 7.987814 24 C 6.292567 9.303418 9.909713 5.610694 7.123365 25 C 4.977703 7.983452 8.970601 4.472259 6.099592 26 C 5.258472 2.373358 3.623314 2.355571 3.015553 27 C 6.417885 3.622585 2.346309 2.645481 3.656408 28 C 7.586987 4.076720 1.341884 4.030656 4.674991 29 C 7.831482 3.615304 2.349865 4.943027 5.150479 30 C 6.916864 2.342547 3.606890 4.793848 4.714947 31 C 5.596623 1.353435 4.065413 3.682807 3.684862 32 H 7.980477 6.930699 6.830429 4.780005 3.122112 33 H 6.782686 3.431450 5.015700 4.275468 2.135540 34 H 4.110011 4.777579 5.736068 0.976373 3.217370 35 H 2.840945 2.283580 6.222910 3.354582 4.114890 36 H 2.448672 7.237602 10.603230 6.044099 6.835862 37 H 4.420619 8.729462 11.363492 6.582082 7.289956 38 H 6.768022 10.808007 12.681150 7.988259 8.796397 39 H 7.118225 9.743887 9.749129 5.797394 7.448680 40 H 4.920745 7.362455 7.959586 3.619873 5.597366 41 H 6.556615 4.511261 2.589676 2.246047 3.766720 42 H 8.865263 4.503374 2.593572 5.987103 6.119508 43 H 7.356729 2.554236 4.507040 5.763263 5.446346 44 H 4.151629 2.309869 6.139941 3.358437 2.072979 45 H 3.488997 3.837075 6.765935 2.724403 2.041277 46 H 4.206913 4.649796 5.473962 2.615508 5.169271 47 H 3.464470 4.389198 6.571580 3.936608 5.953737 48 H 4.608680 3.471809 4.877964 3.352065 5.254436 6 7 8 9 10 6 N 0.000000 7 N 2.261294 0.000000 8 N 4.426344 6.416279 0.000000 9 N 9.162930 11.241656 7.628248 0.000000 10 C 1.320701 1.357183 5.717561 9.927906 0.000000 11 C 2.201900 1.320528 5.654935 11.322645 2.084636 12 C 2.428938 3.599163 3.369704 10.039940 3.467607 13 C 3.296737 4.404916 2.968413 10.008635 4.285926 14 C 4.602899 5.889416 2.476511 10.046328 5.720053 15 C 5.731790 6.920434 3.169778 10.356921 6.772262 16 C 4.697722 6.418995 1.303860 8.888693 5.968741 17 C 6.008041 8.024991 2.305280 7.756547 7.324245 18 C 5.221018 7.349848 1.377443 6.859220 6.524880 19 C 8.228270 10.366243 6.483147 1.162238 9.078685 20 C 5.608466 7.846346 2.461031 5.390402 6.827298 21 C 6.522699 8.777558 3.730534 4.829858 7.698325 22 C 7.247471 9.497748 4.874893 3.508088 8.313587 23 C 7.172029 9.376957 5.086128 2.591341 8.142533 24 C 6.347783 8.507656 4.248039 3.509881 7.318917 25 C 5.513684 7.703380 2.867327 4.832065 6.620159 26 C 4.032508 4.368314 4.425237 11.345258 4.659839 27 C 4.408296 4.469401 5.183500 11.515480 4.782606 28 C 5.495983 5.049808 6.532815 12.830044 5.634661 29 C 6.187657 5.515354 7.205981 13.918343 6.311876 30 C 5.926713 5.429399 6.685884 13.787713 6.218838 31 C 4.917784 4.876491 5.360289 12.567059 5.442901 32 H 2.099799 2.149815 6.334902 9.624491 1.081754 33 H 3.230628 2.148022 6.151683 12.269052 3.144844 34 H 3.228977 5.002028 1.921681 8.162652 4.361331 35 H 5.082065 6.130208 3.320910 10.942716 6.139878 36 H 6.876567 8.914995 3.348984 7.712137 8.177267 37 H 6.891916 9.104646 4.071592 5.633668 8.093781 38 H 8.079672 10.312194 5.833907 3.489102 9.114780 39 H 6.607997 8.650361 4.888165 3.492854 7.456518 40 H 5.101063 7.181600 2.519320 5.646939 6.183347 41 H 4.195516 4.527561 4.927271 10.708721 4.579553 42 H 7.135895 6.242015 8.279492 14.920545 7.138352 43 H 6.722935 6.104851 7.446195 14.699337 6.989641 44 H 3.256597 3.959830 4.084416 10.972036 4.115740 45 H 2.511957 4.184322 2.758682 9.215280 3.742764 46 H 5.628455 6.944534 2.986674 9.629531 6.651202 47 H 6.629760 7.911740 3.467889 10.535577 7.733194 48 H 6.079959 6.931646 4.176741 11.319156 6.978106 11 12 13 14 15 11 C 0.000000 12 C 2.522331 0.000000 13 C 3.374578 1.552429 0.000000 14 C 4.788019 2.542723 1.564098 0.000000 15 C 5.879766 3.914620 2.559268 1.532884 0.000000 16 C 5.442524 2.965349 2.519474 1.503116 2.479315 17 C 7.204155 4.782034 4.812967 3.912250 4.670242 18 C 6.661798 4.379490 4.266502 3.668017 4.343720 19 C 10.360929 8.962832 8.925045 8.915550 9.256269 20 C 7.374824 5.359823 5.279507 4.930511 5.474295 21 C 8.368711 6.405277 6.525935 6.143001 6.763807 22 C 9.246641 7.484638 7.592226 7.340621 7.878754 23 C 9.242904 7.673337 7.625221 7.538678 7.927366 24 C 8.352170 6.826738 6.592812 6.594126 6.866787 25 C 7.375521 5.627592 5.337017 5.232376 5.557354 26 C 3.298156 2.514025 1.523560 2.534577 2.995653 27 C 3.710351 3.580667 2.532162 3.620016 3.662544 28 C 4.375621 4.720948 3.806705 4.767394 4.656464 29 C 4.688521 5.079984 4.350242 5.121810 5.096090 30 C 4.363266 4.392017 3.848207 4.420234 4.637452 31 C 3.672822 3.108365 2.562043 3.123255 3.615780 32 H 3.129317 4.453999 5.212165 6.623350 7.622650 33 H 1.081194 2.858397 3.576237 4.862531 5.899918 34 H 4.366764 2.653902 1.922036 2.480044 3.073608 35 H 4.908420 2.738610 2.167777 1.093678 2.154427 36 H 8.123803 5.740101 5.872261 4.948578 5.669810 37 H 8.615871 6.560197 6.818643 6.309575 7.041506 38 H 10.087226 8.347793 8.555212 8.272388 8.857699 39 H 8.597722 7.282589 6.933638 7.070152 7.209353 40 H 6.820325 5.136486 4.617535 4.606792 4.785456 41 H 3.993730 3.820283 2.723210 3.860321 3.814301 42 H 5.520899 6.127844 5.434073 6.172891 6.060702 43 H 5.014907 5.072942 4.697418 5.095107 5.350798 44 H 2.726357 1.091401 2.187944 2.814960 4.225003 45 H 3.301551 1.091500 2.176597 2.730004 4.173109 46 H 6.055742 4.217258 2.780200 2.167491 1.092402 47 H 6.834427 4.708814 3.511360 2.171034 1.093015 48 H 5.861751 4.237469 2.826169 2.173282 1.092755 16 17 18 19 20 16 C 0.000000 17 C 2.431224 0.000000 18 C 2.227529 1.371047 0.000000 19 C 7.735738 6.608087 5.696989 0.000000 20 C 3.594515 2.534566 1.468923 4.228166 0.000000 21 C 4.719766 3.026628 2.501581 3.716320 1.402129 22 C 5.975494 4.403900 3.772469 2.451258 2.423250 23 C 6.322948 5.204001 4.267897 1.429103 2.799065 24 C 5.540301 4.941804 3.762215 2.451890 2.423444 25 C 4.157081 3.761979 2.484974 3.717587 1.401496 26 C 3.860775 6.241008 5.752076 10.290038 6.760417 27 C 4.869607 7.232917 6.550388 10.525383 7.367866 28 C 6.123982 8.525245 7.902966 11.860760 8.747631 29 C 6.573553 8.983423 8.548523 12.909410 9.544148 30 C 5.868153 8.211921 7.959615 12.727802 9.090936 31 C 4.526446 6.850019 6.606922 11.486456 7.762238 32 H 6.751895 7.919753 7.032396 8.868921 7.123368 33 H 5.723490 7.622058 7.212764 11.277803 8.073463 34 H 2.436152 4.184629 3.169465 7.100523 3.779826 35 H 2.118639 4.260378 4.329892 9.798376 5.699547 36 H 3.490155 1.080555 2.214640 6.603680 2.938671 37 H 4.826357 2.738687 2.728254 4.582034 2.162192 38 H 6.863810 5.067714 4.646990 2.672760 3.406913 39 H 6.182535 5.881300 4.631995 2.674336 3.407062 40 H 3.777474 4.032300 2.684763 4.592376 2.151110 41 H 4.887110 7.130750 6.272198 9.761626 6.902997 42 H 7.638114 10.050414 9.625274 13.927462 10.614798 43 H 6.513096 8.771881 8.660999 13.621296 9.867024 44 H 3.381908 5.137773 5.005710 9.878893 6.125924 45 H 2.550324 3.917198 3.529996 8.124347 4.475626 46 H 2.764063 4.794686 4.184773 8.566003 5.079808 47 H 2.689927 4.481172 4.392516 9.426343 5.577297 48 H 3.434239 5.704205 5.400059 10.234582 6.522171 21 22 23 24 25 21 C 0.000000 22 C 1.384605 0.000000 23 C 2.410373 1.401779 0.000000 24 C 2.788556 2.426346 1.400756 0.000000 25 C 2.414234 2.788672 2.410463 1.385673 0.000000 26 C 8.033781 9.075265 9.029446 7.920539 6.709387 27 C 8.700367 9.608561 9.363315 8.141076 7.055657 28 C 10.083178 10.991799 10.722613 9.478777 8.417594 29 C 10.843166 11.851452 11.708748 10.519730 9.377238 30 C 10.324462 11.432534 11.452550 10.358144 9.126886 31 C 8.970382 10.102112 10.183135 9.140819 7.877967 32 H 7.901937 8.349366 8.074853 7.306803 6.799943 33 H 9.095429 10.057640 10.110047 9.201422 8.145105 34 H 5.110560 6.003468 5.847803 4.729470 3.537582 35 H 6.800754 8.070172 8.398360 7.541209 6.166384 36 H 2.928690 4.249047 5.271945 5.285661 4.289527 37 H 1.085130 2.132942 3.388717 3.873452 3.402560 38 H 2.147213 1.084651 2.157947 3.408436 3.873291 39 H 3.873299 3.408752 2.157171 1.084753 2.148173 40 H 3.395879 3.872881 3.394237 2.143171 1.084234 41 H 8.253179 9.046720 8.670171 7.395940 6.411831 42 H 11.920653 12.917985 12.746547 11.537047 10.416408 43 H 11.053966 12.214257 12.317448 11.269078 10.005211 44 H 7.092626 8.250154 8.560432 7.781482 6.545167 45 H 5.419010 6.519437 6.816025 6.094672 4.903558 46 H 6.435218 7.421405 7.300073 6.143983 4.914612 47 H 6.773047 7.928135 8.082964 7.119375 5.808667 48 H 7.826828 8.928727 8.928231 7.816083 6.534769 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408707 1.386145 0.000000 29 C 2.826808 2.429141 1.385840 0.000000 30 C 2.444123 2.786327 2.382474 1.390764 0.000000 31 C 1.395916 2.380309 2.723559 2.395387 1.384900 32 H 5.632318 5.619048 6.444999 7.211783 7.222881 33 H 3.133974 3.638441 4.047236 4.051587 3.593641 34 H 3.193911 3.608866 4.993667 5.875497 5.632477 35 H 2.760428 4.038225 4.995298 5.051072 4.098011 36 H 7.294971 8.308998 9.596113 10.023492 9.207167 37 H 8.337214 9.144827 10.514367 11.160502 10.517403 38 H 10.054514 10.633244 12.018590 12.848778 12.383780 39 H 8.143504 8.179281 9.463075 10.596711 10.576984 40 H 5.888103 6.118028 7.457712 8.466598 8.308251 41 H 2.146583 1.082843 2.148342 3.405033 3.869091 42 H 3.910735 3.405294 2.147631 1.084138 2.164479 43 H 3.411299 3.870228 3.380499 2.164485 1.084442 44 H 2.736102 3.983677 4.921116 4.976759 4.043448 45 H 3.459558 4.486996 5.711439 6.133487 5.428800 46 H 3.321207 3.652339 4.735166 5.441177 5.223985 47 H 4.005078 4.724244 5.637692 5.959477 5.405821 48 H 2.663181 3.187435 3.925604 4.235510 3.849057 31 32 33 34 35 31 C 0.000000 32 H 6.483079 0.000000 33 H 3.099093 4.160673 0.000000 34 H 4.432182 4.992534 4.943487 0.000000 35 H 2.826903 7.117670 4.779540 3.483020 0.000000 36 H 7.847439 8.722608 8.547508 5.226681 5.203726 37 H 9.140262 8.363560 9.278230 5.640293 6.814284 38 H 11.037478 9.107713 10.902359 7.027924 8.939629 39 H 9.436716 7.355912 9.471086 5.015965 8.079429 40 H 7.118443 6.431984 7.550264 2.749064 5.623549 41 H 3.368673 5.273045 4.193591 3.168549 4.519186 42 H 3.389585 7.994716 4.818607 6.929472 6.058275 43 H 2.135477 8.013894 4.108029 6.553557 4.569816 44 H 2.800620 5.152386 2.688973 3.638225 2.564117 45 H 4.101919 4.590939 3.792116 2.551098 3.022429 46 H 4.247382 7.394312 6.229669 2.649421 3.061936 47 H 4.426947 8.580101 6.823587 3.884142 2.514461 48 H 3.065702 7.872707 5.720559 3.745580 2.475494 36 37 38 39 40 36 H 0.000000 37 H 2.306811 0.000000 38 H 4.709197 2.457817 0.000000 39 H 6.300274 4.958160 4.303573 0.000000 40 H 4.761562 4.298860 4.957511 2.473743 0.000000 41 H 8.207761 8.808583 10.093127 7.332143 5.429156 42 H 11.086542 12.243714 13.920558 11.572700 9.485683 43 H 9.717711 11.163507 13.134168 11.540326 9.228503 44 H 6.028849 7.106530 9.059833 8.294996 6.099177 45 H 4.822730 5.523299 7.340236 6.665032 4.587927 46 H 5.806203 6.871047 8.446750 6.371258 4.035676 47 H 5.371905 6.958778 8.857315 7.538759 5.152452 48 H 6.700878 8.106793 9.918373 8.081665 5.696596 41 42 43 44 45 41 H 0.000000 42 H 4.290073 0.000000 43 H 4.953064 2.523287 0.000000 44 H 4.469407 5.976484 4.522241 0.000000 45 H 4.562983 7.192356 6.079088 1.773116 0.000000 46 H 3.491228 6.396961 6.059497 4.762540 4.399937 47 H 4.892534 6.874122 5.986113 4.910852 4.820440 48 H 3.549978 5.132993 4.547127 4.414827 4.733920 46 47 48 46 H 0.000000 47 H 1.775750 0.000000 48 H 1.774503 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307211 0.0724262 0.0656043 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9967428379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000187 -0.000030 0.000071 Rot= 1.000000 0.000002 -0.000003 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2588. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2858 2397. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2588. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2413 2236. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 5 cycles NFock= 5 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 0.000004202 -0.000001740 -0.000001977 2 9 -0.000001244 0.000001193 0.000001249 3 9 -0.000002361 0.000001909 0.000002310 4 8 -0.000004510 0.000000261 0.000004289 5 7 0.000006771 -0.000006675 0.000002555 6 7 -0.000002474 -0.000005115 -0.000001744 7 7 0.000000539 -0.000006268 -0.000005857 8 7 0.000005811 -0.000003737 0.000004414 9 7 -0.000000117 -0.000002901 0.000000392 10 6 -0.000006525 0.000007263 0.000004069 11 6 0.000001051 0.000011240 0.000002755 12 6 -0.000001301 0.000006451 0.000003388 13 6 0.000004247 -0.000008895 0.000002283 14 6 0.000002196 0.000003445 0.000001175 15 6 -0.000001663 0.000000294 -0.000001598 16 6 -0.000009846 0.000001340 -0.000001093 17 6 0.000000006 -0.000002350 0.000003668 18 6 -0.000001243 0.000002220 -0.000005909 19 6 -0.000001445 0.000002737 -0.000002477 20 6 -0.000000354 -0.000000755 -0.000001299 21 6 0.000000438 -0.000001360 0.000003721 22 6 -0.000004471 0.000000749 0.000000166 23 6 0.000002499 -0.000003247 -0.000001549 24 6 0.000000377 -0.000001034 -0.000000285 25 6 0.000000184 -0.000000551 -0.000001185 26 6 -0.000000183 0.000002581 -0.000001034 27 6 -0.000000661 0.000000695 0.000000353 28 6 0.000005279 -0.000000649 -0.000004246 29 6 -0.000001331 0.000001651 0.000002039 30 6 -0.000000168 0.000000971 0.000000721 31 6 0.000002811 -0.000001502 -0.000001672 32 1 -0.000000794 -0.000000848 0.000000846 33 1 0.000000597 -0.000000409 0.000000543 34 1 0.000001249 0.000003262 -0.000006292 35 1 0.000000873 0.000000415 -0.000000432 36 1 -0.000001447 -0.000000085 -0.000000796 37 1 -0.000000259 -0.000000897 -0.000000543 38 1 -0.000000737 -0.000001130 -0.000000332 39 1 0.000000076 -0.000000560 -0.000001144 40 1 0.000000542 -0.000000522 -0.000000230 41 1 0.000000001 0.000000561 0.000000798 42 1 0.000000624 0.000001254 0.000000047 43 1 0.000000455 0.000000867 0.000000289 44 1 0.000000535 -0.000000283 0.000001492 45 1 -0.000000218 -0.000000638 -0.000000704 46 1 0.000000871 0.000000198 0.000000176 47 1 0.000000964 0.000000558 -0.000000430 48 1 0.000000159 0.000000036 -0.000000910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011240 RMS 0.000002865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007128 RMS 0.000001369 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= -2.41D-09 DEPred=-3.58D-09 R= 6.73D-01 Trust test= 6.73D-01 RLast= 7.27D-04 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 --- 0.00168 0.00288 0.00326 0.00399 0.00763 Eigenvalues --- 0.00960 0.01014 0.01325 0.01572 0.01626 Eigenvalues --- 0.01802 0.01874 0.02043 0.02072 0.02078 Eigenvalues --- 0.02139 0.02148 0.02182 0.02183 0.02186 Eigenvalues --- 0.02193 0.02210 0.02217 0.02218 0.02236 Eigenvalues --- 0.02243 0.02262 0.02267 0.02277 0.02329 Eigenvalues --- 0.02411 0.02484 0.02520 0.03133 0.04504 Eigenvalues --- 0.04700 0.04806 0.05145 0.05483 0.05559 Eigenvalues --- 0.05634 0.05791 0.05966 0.06577 0.06954 Eigenvalues --- 0.07197 0.08438 0.08582 0.09638 0.12718 Eigenvalues --- 0.15194 0.15306 0.15742 0.15936 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16011 Eigenvalues --- 0.16021 0.16053 0.16159 0.16794 0.18398 Eigenvalues --- 0.19077 0.19773 0.20534 0.21971 0.22152 Eigenvalues --- 0.22731 0.22899 0.23065 0.23415 0.23765 Eigenvalues --- 0.24009 0.24584 0.24936 0.24976 0.24984 Eigenvalues --- 0.25068 0.25207 0.25362 0.25842 0.26602 Eigenvalues --- 0.27304 0.27728 0.29333 0.29911 0.30954 Eigenvalues --- 0.31563 0.33412 0.34094 0.34473 0.34519 Eigenvalues --- 0.34556 0.34593 0.34738 0.34803 0.35328 Eigenvalues --- 0.35419 0.35452 0.35467 0.35483 0.35505 Eigenvalues --- 0.35660 0.35851 0.35965 0.36082 0.36457 Eigenvalues --- 0.39623 0.40163 0.41125 0.41760 0.42444 Eigenvalues --- 0.43058 0.43638 0.45518 0.46427 0.46766 Eigenvalues --- 0.46862 0.46928 0.47095 0.47657 0.47719 Eigenvalues --- 0.47990 0.48145 0.50531 0.51376 0.52419 Eigenvalues --- 0.53754 0.54465 0.56075 0.56606 0.60176 Eigenvalues --- 0.64937 0.68650 1.26784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.46837798D-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=T Rises=F RFO-DIIS coefs: 0.74014 0.25986 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006998 RMS(Int)= 0.00000000 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 3.27975 -0.00000 0.00001 -0.00002 -0.00001 3.27974 R2 3.23813 -0.00000 0.00000 -0.00000 0.00000 3.23813 R3 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55763 R4 2.53579 -0.00000 0.00000 -0.00001 -0.00001 2.53579 R5 2.64834 -0.00000 0.00000 -0.00001 -0.00001 2.64833 R6 1.84508 -0.00001 -0.00000 -0.00000 -0.00000 1.84507 R7 2.54806 -0.00001 0.00000 -0.00001 -0.00001 2.54805 R8 2.54210 0.00001 -0.00000 0.00001 0.00001 2.54211 R9 2.72842 -0.00000 0.00000 -0.00001 -0.00000 2.72842 R10 2.49576 0.00000 -0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49544 -0.00000 0.00000 -0.00001 -0.00001 2.49543 R13 2.46394 0.00001 -0.00000 0.00001 0.00001 2.46395 R14 2.60299 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 -0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93367 0.00000 -0.00000 0.00001 0.00001 2.93368 R19 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95572 -0.00000 -0.00000 -0.00000 -0.00001 2.95571 R22 2.87911 0.00000 -0.00000 0.00001 0.00001 2.87912 R23 2.89673 0.00000 -0.00000 0.00000 0.00000 2.89673 R24 2.84048 0.00000 -0.00000 0.00001 0.00001 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 0.00000 2.06675 R26 2.06434 0.00000 -0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 -0.00000 0.00000 0.00000 2.06501 R29 2.59090 0.00000 -0.00000 0.00000 -0.00000 2.59090 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77586 0.00000 -0.00000 -0.00000 -0.00000 2.77586 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64964 0.00000 -0.00000 0.00001 0.00000 2.64964 R34 2.64844 0.00000 -0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64898 0.00000 -0.00000 0.00001 0.00001 2.64898 R38 2.04969 0.00000 -0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 -0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 -0.00000 0.00000 -0.00000 2.63790 R45 2.61943 0.00000 -0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61886 0.00000 -0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 -0.00000 0.00000 -0.00000 2.62816 R49 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 -0.00000 -0.00000 -0.00000 2.04930 A1 1.56448 0.00000 -0.00000 0.00001 0.00001 1.56448 A2 1.85863 -0.00000 0.00000 -0.00001 -0.00001 1.85862 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 -0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 -0.00000 -0.00000 -0.00000 2.25922 A6 1.78714 -0.00000 -0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 -0.00000 0.00000 -0.00000 1.78444 A8 1.96045 -0.00000 -0.00000 -0.00000 -0.00001 1.96045 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12130 -0.00000 -0.00000 -0.00001 -0.00001 2.12129 A11 2.15097 -0.00000 -0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 -0.00000 0.00000 2.14579 A14 2.20902 0.00000 -0.00000 0.00000 0.00000 2.20903 A15 1.96613 -0.00000 0.00000 -0.00001 -0.00000 1.96613 A16 1.90087 0.00000 -0.00001 0.00001 0.00000 1.90088 A17 1.85734 0.00000 0.00000 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3.12178 D43 -1.03304 -0.00000 0.00000 -0.00003 -0.00002 -1.03306 D44 1.03114 -0.00000 0.00001 -0.00002 -0.00002 1.03112 D45 1.01599 0.00000 0.00000 -0.00002 -0.00001 1.01597 D46 -3.13886 -0.00000 0.00000 -0.00002 -0.00001 -3.13887 D47 -1.07468 0.00000 0.00000 -0.00001 -0.00001 -1.07469 D48 -0.01483 0.00000 0.00000 0.00001 0.00001 -0.01482 D49 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D50 2.06676 0.00000 0.00001 0.00001 0.00001 2.06677 D51 -1.05800 0.00000 0.00001 -0.00000 0.00000 -1.05800 D52 -2.11353 -0.00000 0.00001 -0.00001 0.00000 -2.11353 D53 1.04490 -0.00000 0.00001 -0.00002 -0.00001 1.04489 D54 1.00533 0.00000 0.00001 -0.00004 -0.00003 1.00530 D55 3.10093 0.00000 0.00002 -0.00005 -0.00003 3.10089 D56 -1.09042 0.00000 0.00001 -0.00004 -0.00003 -1.09044 D57 -1.13251 -0.00000 0.00002 -0.00006 -0.00005 -1.13256 D58 0.96309 -0.00000 0.00002 -0.00007 -0.00005 0.96304 D59 3.05493 -0.00000 0.00001 -0.00006 -0.00004 3.05489 D60 3.08478 0.00000 0.00002 -0.00006 -0.00004 3.08474 D61 -1.10280 -0.00000 0.00002 -0.00007 -0.00005 -1.10285 D62 0.98904 -0.00000 0.00001 -0.00006 -0.00004 0.98900 D63 2.36144 0.00000 -0.00000 0.00013 0.00013 2.36157 D64 -0.80696 0.00000 -0.00000 0.00011 0.00011 -0.80685 D65 -1.77340 0.00000 -0.00000 0.00013 0.00013 -1.77327 D66 1.34139 0.00000 -0.00000 0.00012 0.00011 1.34150 D67 0.30072 0.00000 -0.00000 0.00013 0.00013 0.30085 D68 -2.86768 -0.00000 -0.00001 0.00011 0.00011 -2.86758 D69 -0.01272 0.00000 0.00001 -0.00000 0.00000 -0.01271 D70 -3.13872 0.00000 0.00001 -0.00000 0.00000 -3.13872 D71 3.10374 0.00000 -0.00000 -0.00001 -0.00001 3.10373 D72 -0.02226 0.00000 -0.00000 -0.00001 -0.00001 -0.02227 D73 2.87527 -0.00000 -0.00006 -0.00007 -0.00013 2.87514 D74 -0.26804 -0.00000 -0.00006 -0.00007 -0.00013 -0.26817 D75 -0.28271 -0.00000 -0.00006 -0.00007 -0.00013 -0.28284 D76 2.85717 -0.00000 -0.00007 -0.00007 -0.00013 2.85703 D77 3.12931 -0.00000 -0.00000 -0.00000 -0.00001 3.12930 D78 -0.03125 -0.00000 -0.00001 -0.00001 -0.00001 -0.03126 D79 -0.01058 -0.00000 -0.00000 -0.00000 -0.00001 -0.01059 D80 3.11205 -0.00000 -0.00001 -0.00001 -0.00001 3.11203 D81 -3.13241 0.00000 0.00000 0.00000 0.00001 -3.13241 D82 0.00124 0.00000 0.00001 -0.00000 0.00000 0.00124 D83 0.00750 0.00000 0.00000 0.00000 0.00001 0.00751 D84 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14115 D85 0.00622 0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13842 0.00000 -0.00000 0.00000 0.00000 3.13843 D87 -3.11664 0.00000 0.00000 0.00000 0.00001 -3.11663 D88 0.01556 0.00000 0.00000 0.00000 0.00001 0.01557 D89 3.13967 -0.00000 -0.00000 0.00000 -0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 0.00000 0.00132 D91 0.00743 -0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 0.00000 -0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 -0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.00020 D116 3.14136 -0.00000 0.00000 -0.00001 -0.00000 3.14136 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 -0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 -0.00000 -0.00000 0.00000 -0.00000 0.00122 D121 3.13848 -0.00000 -0.00000 -0.00000 -0.00001 3.13847 D122 -0.00022 0.00000 -0.00000 0.00001 0.00001 -0.00021 D123 -0.00389 -0.00000 -0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 -0.00000 0.00001 0.00001 3.14061 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000489 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-1.264917D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963384 7.974684 6.690759 2 9 0 -2.005725 10.809873 2.800675 3 9 0 2.376906 9.376389 -0.045188 4 8 0 1.082194 8.429143 4.468245 5 7 0 1.113708 11.197451 5.094441 6 7 0 2.110724 10.925660 5.960578 7 7 0 2.709670 12.600539 4.564330 8 7 0 -0.487497 7.381419 6.489823 9 7 0 3.762048 4.214198 11.976194 10 6 0 3.041268 11.791771 5.602540 11 6 0 1.488453 12.192818 4.270765 12 6 0 -0.111238 10.433379 5.111898 13 6 0 -0.056034 9.193821 4.178890 14 6 0 -1.351092 8.339104 4.375546 15 6 0 -1.359632 7.114127 3.454081 16 6 0 -1.472882 7.892041 5.805464 17 6 0 -2.183150 7.278348 8.048179 18 6 0 -0.863345 7.033938 7.768626 19 6 0 2.979153 4.695397 11.264632 20 6 0 0.124098 6.441121 8.680360 21 6 0 -0.114165 6.366150 10.060063 22 6 0 0.815985 5.792598 10.910348 23 6 0 2.015217 5.286111 10.390437 24 6 0 2.268715 5.363289 9.014974 25 6 0 1.329019 5.936173 8.173033 26 6 0 0.063082 9.648903 2.729764 27 6 0 1.179779 9.297371 1.971197 28 6 0 1.290981 9.730420 0.659135 29 6 0 0.322988 10.513929 0.051142 30 6 0 -0.795755 10.871935 0.795770 31 6 0 -0.904818 10.438424 2.106540 32 1 0 3.992243 11.844934 6.115385 33 1 0 0.847736 12.585384 3.493364 34 1 0 0.913481 7.994706 5.326208 35 1 0 -2.211906 8.970698 4.138433 36 1 0 -2.733198 7.070681 8.954778 37 1 0 -1.027553 6.775080 10.479594 38 1 0 0.624918 5.741353 11.976807 39 1 0 3.197409 4.971982 8.613603 40 1 0 1.520173 5.990252 7.107153 41 1 0 1.956281 8.687246 2.415426 42 1 0 0.444806 10.833908 -0.977513 43 1 0 -1.585659 11.482761 0.372736 44 1 0 -0.939454 11.086297 4.830989 45 1 0 -0.257561 10.108576 6.143626 46 1 0 -0.475103 6.499506 3.636279 47 1 0 -2.250834 6.507558 3.634392 48 1 0 -1.360409 7.421565 2.405464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709561 5.418604 0.000000 4 O 4.638190 4.240744 4.790055 0.000000 5 N 5.436647 3.891328 5.597117 2.838423 0.000000 6 N 5.915065 5.190717 6.208085 3.085049 1.348371 7 N 7.622583 5.343398 5.635027 4.478666 2.190152 8 N 2.553890 5.260145 7.408851 2.765580 4.367270 9 N 9.343903 12.687012 13.156004 9.017576 10.155691 10 C 7.197931 5.855485 6.178372 4.053624 2.080113 11 C 6.593017 4.035218 5.229634 3.790685 1.345225 12 C 4.083223 3.012072 5.822682 2.419821 1.443816 13 C 4.030938 2.883122 4.878049 1.401436 2.494206 14 C 2.844731 3.002242 5.875101 2.436716 3.842160 15 C 3.713309 3.808269 5.596823 2.953017 5.047942 16 C 1.735561 4.222135 7.159210 2.933436 4.256963 17 C 1.713546 6.327673 9.523575 4.980234 5.912124 18 C 2.541056 6.343757 8.777357 4.077283 5.328682 19 C 8.184606 11.570410 12.255056 7.983119 9.155755 20 C 3.980311 7.628423 9.477665 4.755218 6.038280 21 C 4.696556 8.719139 10.834346 6.079115 7.036089 22 C 6.070425 9.944942 11.632016 6.965840 7.945178 23 C 6.760363 10.211974 11.214431 6.769161 7.987756 24 C 6.292553 9.303420 9.909753 5.610707 7.123347 25 C 4.977689 7.983464 8.970636 4.472279 6.099601 26 C 5.258515 2.373360 3.623314 2.355573 3.015545 27 C 6.417909 3.622586 2.346309 2.645485 3.656408 28 C 7.587009 4.076724 1.341880 4.030661 4.674991 29 C 7.831508 3.615304 2.349863 4.943028 5.150466 30 C 6.916904 2.342546 3.606889 4.793850 4.714931 31 C 5.596674 1.353437 4.065412 3.682809 3.684850 32 H 7.980641 6.930676 6.830497 4.780071 3.122103 33 H 6.782811 3.431399 5.015711 4.275477 2.135544 34 H 4.110046 4.777577 5.736075 0.976371 3.217357 35 H 2.840973 2.283566 6.222899 3.354572 4.114862 36 H 2.448671 7.237662 10.603246 6.044139 6.836016 37 H 4.420607 8.729386 11.363458 6.582042 7.289873 38 H 6.768012 10.807940 12.681140 7.988230 8.796299 39 H 7.118210 9.743906 9.749189 5.797421 7.448676 40 H 4.920735 7.362503 7.959642 3.619925 5.597423 41 H 6.556624 4.511258 2.589684 2.246043 3.766720 42 H 8.865286 4.503374 2.593570 5.987106 6.119494 43 H 7.356775 2.554236 4.507038 5.763265 5.446327 44 H 4.151767 2.309874 6.139962 3.358440 2.072977 45 H 3.489173 3.837084 6.765940 2.724398 2.041278 46 H 4.206844 4.649763 5.473903 2.615500 5.169259 47 H 3.464328 4.389200 6.571565 3.936607 5.953737 48 H 4.608602 3.471780 4.877966 3.352102 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261297 0.000000 8 N 4.426341 6.416277 0.000000 9 N 9.162872 11.241617 7.628249 0.000000 10 C 1.320701 1.357182 5.717574 9.927870 0.000000 11 C 2.201903 1.320525 5.654923 11.322598 2.084633 12 C 2.428933 3.599158 3.369675 10.039876 3.467601 13 C 3.296744 4.404930 2.968396 10.008614 4.285954 14 C 4.602909 5.889419 2.476515 10.046338 5.720075 15 C 5.731813 6.920446 3.169826 10.357007 6.772307 16 C 4.697779 6.419042 1.303865 8.888696 5.968804 17 C 6.008187 8.025123 2.305284 7.756526 7.324389 18 C 5.221075 7.349898 1.377440 6.859215 6.524945 19 C 8.228203 10.366192 6.483145 1.162238 9.078638 20 C 5.608475 7.846357 2.461028 5.390398 6.827321 21 C 6.522656 8.777513 3.730517 4.829853 7.698287 22 C 7.247406 9.497686 4.874880 3.508085 8.313530 23 C 7.171979 9.376921 5.086126 2.591340 8.142503 24 C 6.347776 8.507671 4.248051 3.509883 7.318943 25 C 5.513710 7.703422 2.867344 4.832066 6.620216 26 C 4.032506 4.368319 4.425231 11.345257 4.659863 27 C 4.408304 4.469432 5.183499 11.515500 4.782660 28 C 5.495987 5.049832 6.532818 12.830070 5.634707 29 C 6.187646 5.515347 7.205978 13.918356 6.311890 30 C 5.926698 5.429375 6.685878 13.787709 6.218833 31 C 4.917774 4.876473 5.360280 12.567048 5.442900 32 H 2.099796 2.149815 6.334922 9.624459 1.081753 33 H 3.230630 2.148021 6.151656 12.269001 3.144841 34 H 3.228979 5.002045 1.921681 8.162652 4.361370 35 H 5.082049 6.130175 3.320908 10.942710 6.139862 36 H 6.876749 8.915165 3.348990 7.712112 8.177447 37 H 6.891851 9.104568 4.071557 5.633667 8.093710 38 H 8.079583 10.312101 5.833890 3.489096 9.114690 39 H 6.608003 8.650398 4.888186 3.492860 7.456568 40 H 5.101141 7.181696 2.519361 5.646940 6.183464 41 H 4.195528 4.527609 4.927266 10.708746 4.579626 42 H 7.135881 6.242004 8.279491 14.920562 7.138362 43 H 6.722915 6.104812 7.446188 14.699327 6.989620 44 H 3.256587 3.959815 4.084375 10.971956 4.115717 45 H 2.511953 4.184318 2.758642 9.215193 3.742752 46 H 5.628473 6.944542 2.986744 9.629655 6.651250 47 H 6.629778 7.911751 3.467922 10.535650 7.733231 48 H 6.079990 6.931667 4.176790 11.319259 6.978163 11 12 13 14 15 11 C 0.000000 12 C 2.522329 0.000000 13 C 3.374591 1.552435 0.000000 14 C 4.788017 2.542723 1.564094 0.000000 15 C 5.879767 3.914623 2.559266 1.532886 0.000000 16 C 5.442563 2.965384 2.519491 1.503119 2.479310 17 C 7.204272 4.782132 4.813009 3.912258 4.670213 18 C 6.661834 4.379505 4.266504 3.668017 4.343734 19 C 10.360872 8.962761 8.925016 8.915556 9.256350 20 C 7.374823 5.359797 5.279493 4.930513 5.474339 21 C 8.368656 6.405208 6.525895 6.142986 6.763849 22 C 9.246571 7.484558 7.592184 7.340610 7.878811 23 C 9.242860 7.673276 7.625195 7.538682 7.927439 24 C 8.352173 6.826712 6.592810 6.594147 6.866867 25 C 7.375549 5.627588 5.337024 5.232398 5.557421 26 C 3.298162 2.514031 1.523566 2.534573 2.995637 27 C 3.710379 3.580676 2.532166 3.620010 3.662527 28 C 4.375645 4.720960 3.806712 4.767391 4.656443 29 C 4.688518 5.079990 4.350247 5.121804 5.096063 30 C 4.363248 4.392022 3.848214 4.420229 4.637423 31 C 3.672808 3.108371 2.562051 3.123250 3.615753 32 H 3.129314 4.453991 5.212194 6.623377 7.622705 33 H 1.081194 2.858393 3.576234 4.862508 5.899887 34 H 4.366772 2.653885 1.922024 2.480053 3.073649 35 H 4.908384 2.738590 2.167765 1.093678 2.154429 36 H 8.123952 5.740221 5.872311 4.948584 5.669765 37 H 8.615784 6.560103 6.818580 6.309537 7.041524 38 H 10.087129 8.347694 8.555159 8.272370 8.857754 39 H 8.597746 7.282578 6.933650 7.070184 7.209443 40 H 6.820405 5.136529 4.617577 4.606838 4.785531 41 H 3.993768 3.820285 2.723203 3.860310 3.814287 42 H 5.520893 6.127849 5.434079 6.172886 6.060675 43 H 5.014876 5.072945 4.697425 5.095104 5.350770 44 H 2.726348 1.091400 2.187951 2.814950 4.224993 45 H 3.301551 1.091499 2.176598 2.730009 4.173121 46 H 6.055735 4.217251 2.780176 2.167486 1.092404 47 H 6.834429 4.708818 3.511358 2.171038 1.093014 48 H 5.861759 4.237480 2.826185 2.173289 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227528 1.371047 0.000000 19 C 7.735739 6.608069 5.696983 0.000000 20 C 3.594515 2.534560 1.468923 4.228162 0.000000 21 C 4.719752 3.026629 2.501579 3.716317 1.402130 22 C 5.975484 4.403893 3.772465 2.451257 2.423249 23 C 6.322949 5.203986 4.267893 1.429102 2.799061 24 C 5.540315 4.941786 3.762214 2.451889 2.423442 25 C 4.157096 3.761962 2.484974 3.717586 1.401495 26 C 3.860788 6.241044 5.752082 10.290027 6.760413 27 C 4.869616 7.232942 6.550394 10.525390 7.367869 28 C 6.123992 8.525269 7.902974 11.860773 8.747637 29 C 6.573559 8.983447 8.548526 12.909411 9.544147 30 C 5.868160 8.211953 7.959617 12.727789 9.090930 31 C 4.526456 6.850057 6.606925 11.486437 7.762230 32 H 6.751963 7.919904 7.032470 8.868877 7.123401 33 H 5.723508 7.622155 7.212782 11.277741 8.073448 34 H 2.436176 4.184664 3.169478 7.100515 3.779826 35 H 2.118643 4.260397 4.329890 9.798367 5.699541 36 H 3.490158 1.080555 2.214646 6.603662 2.938672 37 H 4.826325 2.738697 2.728245 4.582036 2.162191 38 H 6.863795 5.067713 4.646987 2.672759 3.406913 39 H 6.182556 5.881279 4.631994 2.674338 3.407061 40 H 3.777509 4.032285 2.684769 4.592374 2.151113 41 H 4.887113 7.130764 6.272198 9.761637 6.902997 42 H 7.638120 10.050436 9.625278 13.927467 10.614798 43 H 6.513104 8.771916 8.661002 13.621278 9.867017 44 H 3.381926 5.137856 5.005709 9.878808 6.125885 45 H 2.550369 3.917321 3.530014 8.124255 4.475590 46 H 2.764070 4.794672 4.184810 8.566123 5.079882 47 H 2.689900 4.481096 4.392504 9.426412 5.577321 48 H 3.434239 5.704178 5.400076 10.234678 6.522219 21 22 23 24 25 21 C 0.000000 22 C 1.384603 0.000000 23 C 2.410373 1.401782 0.000000 24 C 2.788558 2.426349 1.400756 0.000000 25 C 2.414237 2.788675 2.410463 1.385673 0.000000 26 C 8.033752 9.075236 9.029436 7.920554 6.709407 27 C 8.700350 9.608548 9.363320 8.141104 7.055685 28 C 10.083163 10.991789 10.722623 9.478810 8.417625 29 C 10.843140 11.851429 11.708747 10.519755 9.377263 30 C 10.324426 11.432500 11.452538 10.358160 9.126906 31 C 8.970344 10.102074 10.183118 9.140830 7.877984 32 H 7.901908 8.349315 8.074829 7.306838 6.800010 33 H 9.095365 10.057564 10.109996 9.201414 8.145118 34 H 5.110541 6.003449 5.847796 4.729483 3.537604 35 H 6.800726 8.070146 8.398351 7.541221 6.166400 36 H 2.928712 4.249053 5.271931 5.285636 4.289504 37 H 1.085131 2.132944 3.388720 3.873454 3.402561 38 H 2.147213 1.084651 2.157950 3.408439 3.873295 39 H 3.873302 3.408757 2.157172 1.084754 2.148173 40 H 3.395884 3.872884 3.394236 2.143170 1.084234 41 H 8.253163 9.046710 8.670179 7.395968 6.411856 42 H 11.920628 12.917964 12.746550 11.537075 10.416435 43 H 11.053927 12.214218 12.317432 11.269091 10.005230 44 H 7.092539 8.250056 8.560357 7.781446 6.545152 45 H 5.418929 6.519340 6.815944 6.094625 4.903537 46 H 6.435298 7.421503 7.300183 6.144094 4.914706 47 H 6.773079 7.928183 8.083024 7.119434 5.808708 48 H 7.826870 8.928788 8.928315 7.816179 6.534850 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408710 1.386147 0.000000 29 C 2.826807 2.429139 1.385841 0.000000 30 C 2.444123 2.786326 2.382476 1.390764 0.000000 31 C 1.395916 2.380308 2.723562 2.395386 1.384899 32 H 5.632343 5.619104 6.445048 7.211799 7.222877 33 H 3.133957 3.638444 4.047238 4.051565 3.593603 34 H 3.193912 3.608871 4.993674 5.875500 5.632478 35 H 2.760413 4.038212 4.995289 5.051060 4.097998 36 H 7.295013 8.309027 9.596141 10.023521 9.207205 37 H 8.337159 9.144785 10.514326 11.160447 10.517338 38 H 10.054472 10.633220 12.018568 12.848741 12.383730 39 H 8.143535 8.179326 9.463126 10.596755 10.577018 40 H 5.888156 6.118084 7.457769 8.466653 8.308304 41 H 2.146578 1.082843 2.148346 3.405034 3.869090 42 H 3.910735 3.405293 2.147630 1.084138 2.164479 43 H 3.411299 3.870227 3.380501 2.164484 1.084442 44 H 2.736115 3.983694 4.921139 4.976777 4.043463 45 H 3.459562 4.487000 5.711447 6.133492 5.428806 46 H 3.321162 3.652284 4.735108 5.441117 5.223930 47 H 4.005073 4.724232 5.637681 5.959467 5.405813 48 H 2.663181 3.187442 3.925602 4.235490 3.849026 31 32 33 34 35 31 C 0.000000 32 H 6.483079 0.000000 33 H 3.099059 4.160671 0.000000 34 H 4.432182 4.992578 4.943478 0.000000 35 H 2.826887 7.117657 4.779486 3.483018 0.000000 36 H 7.847485 8.722798 8.547636 5.226721 5.203747 37 H 9.140196 8.363498 9.278134 5.640256 6.814231 38 H 11.037424 9.107626 10.902257 7.027896 8.939594 39 H 9.436743 7.355972 9.471098 5.015989 8.079453 40 H 7.118494 6.432110 7.550326 2.749123 5.623590 41 H 3.368669 5.273124 4.193603 3.168548 4.519169 42 H 3.389583 7.994728 4.818585 6.929475 6.058265 43 H 2.135477 8.013874 4.107981 6.553558 4.569806 44 H 2.800636 5.152362 2.688969 3.638207 2.564085 45 H 4.101927 4.590923 3.792117 2.551070 3.022421 46 H 4.247333 7.394373 6.229626 2.649462 3.061933 47 H 4.426940 8.580147 6.823562 3.884165 2.514484 48 H 3.065674 7.872775 5.720530 3.745639 2.475488 36 37 38 39 40 36 H 0.000000 37 H 2.306875 0.000000 38 H 4.709216 2.457823 0.000000 39 H 6.300241 4.958163 4.303577 0.000000 40 H 4.761534 4.298862 4.957515 2.473739 0.000000 41 H 8.207778 8.808544 10.093107 7.332188 5.429206 42 H 11.086567 12.243660 13.920523 11.572748 9.485739 43 H 9.717754 11.163437 13.134111 11.540359 9.228555 44 H 6.028957 7.106412 9.059713 8.294978 6.099211 45 H 4.822878 5.523197 7.340122 6.664998 4.587953 46 H 5.806174 6.871106 8.446848 6.371376 4.035769 47 H 5.371805 6.958792 8.857365 7.538825 5.152491 48 H 6.700834 8.106806 9.918429 8.081779 5.696691 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953063 2.523286 0.000000 44 H 4.469416 5.976502 4.522255 0.000000 45 H 4.562977 7.192360 6.079096 1.773114 0.000000 46 H 3.491177 6.396901 6.059446 4.762521 4.399943 47 H 4.892518 6.874114 5.986109 4.910847 4.820449 48 H 3.549997 5.132974 4.547091 4.414820 4.733937 46 47 48 46 H 0.000000 47 H 1.775750 0.000000 48 H 1.774504 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307194 0.0724264 0.0656041 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9936552499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000154 -0.000030 0.000004 Rot= 1.000000 0.000000 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2270 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2208 1157. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000821 0.000000321 -0.000001346 2 9 -0.000000316 0.000000578 0.000000564 3 9 -0.000000294 0.000001154 0.000000982 4 8 -0.000001826 -0.000000305 0.000003786 5 7 0.000003636 -0.000003347 -0.000000753 6 7 -0.000002910 0.000001560 0.000002228 7 7 -0.000000405 -0.000000098 0.000000264 8 7 0.000001985 -0.000001396 0.000001617 9 7 0.000000411 -0.000001536 0.000000229 10 6 -0.000000061 -0.000000621 -0.000000583 11 6 -0.000000023 0.000004074 0.000001563 12 6 -0.000001299 0.000001725 0.000001360 13 6 0.000000721 -0.000003426 0.000000773 14 6 -0.000000316 0.000002200 0.000000328 15 6 -0.000000009 0.000000175 -0.000001165 16 6 -0.000002285 0.000000012 -0.000000929 17 6 -0.000000102 -0.000001940 0.000001208 18 6 -0.000000237 0.000001185 -0.000003271 19 6 -0.000001819 -0.000000177 -0.000001744 20 6 -0.000000483 -0.000000712 -0.000000387 21 6 -0.000000032 -0.000001184 0.000001480 22 6 -0.000002102 -0.000000230 0.000000219 23 6 0.000001135 -0.000001422 -0.000001122 24 6 0.000000590 -0.000000960 -0.000000249 25 6 0.000000307 -0.000000601 -0.000000795 26 6 -0.000000356 0.000001266 0.000000271 27 6 -0.000000277 0.000000846 0.000000268 28 6 0.000002339 0.000000346 -0.000000824 29 6 -0.000000891 0.000001269 0.000000948 30 6 0.000000254 0.000000935 0.000000018 31 6 0.000001671 -0.000000332 0.000000392 32 1 -0.000000261 -0.000000303 0.000000885 33 1 0.000000278 -0.000000009 0.000000805 34 1 0.000001240 0.000001886 -0.000004381 35 1 0.000000052 -0.000000264 -0.000000103 36 1 -0.000000642 -0.000000408 -0.000000761 37 1 -0.000000224 -0.000001047 -0.000000463 38 1 -0.000000580 -0.000001117 -0.000000468 39 1 -0.000000114 -0.000000476 -0.000000766 40 1 0.000000063 -0.000000240 -0.000000257 41 1 0.000000412 0.000000417 0.000000233 42 1 0.000000457 0.000001231 0.000000246 43 1 0.000000412 0.000000844 0.000000413 44 1 0.000000313 -0.000000140 0.000000854 45 1 -0.000000072 -0.000000508 -0.000000409 46 1 0.000000236 0.000000051 -0.000000246 47 1 0.000000423 0.000000443 -0.000000439 48 1 0.000000179 0.000000283 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004381 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004834 RMS 0.000000550 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.65D-09 DEPred=-1.26D-09 R= 1.30D+00 Trust test= 1.30D+00 RLast= 4.64D-04 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 --- 0.00214 0.00287 0.00324 0.00403 0.00745 Eigenvalues --- 0.00957 0.01009 0.01326 0.01387 0.01624 Eigenvalues --- 0.01802 0.01879 0.02048 0.02073 0.02078 Eigenvalues --- 0.02139 0.02148 0.02182 0.02183 0.02189 Eigenvalues --- 0.02195 0.02211 0.02217 0.02218 0.02236 Eigenvalues --- 0.02243 0.02262 0.02267 0.02279 0.02412 Eigenvalues --- 0.02448 0.02491 0.03075 0.03153 0.04485 Eigenvalues --- 0.04734 0.04827 0.05148 0.05485 0.05576 Eigenvalues --- 0.05626 0.05829 0.05968 0.06602 0.07026 Eigenvalues --- 0.07255 0.08419 0.08618 0.09623 0.12655 Eigenvalues --- 0.15022 0.15302 0.15762 0.15939 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16013 0.16048 0.16147 0.16778 0.18449 Eigenvalues --- 0.18976 0.19829 0.20708 0.21983 0.22078 Eigenvalues --- 0.22837 0.22887 0.23131 0.23436 0.23836 Eigenvalues --- 0.24041 0.24539 0.24763 0.24976 0.24991 Eigenvalues --- 0.25023 0.25217 0.25382 0.25855 0.26661 Eigenvalues --- 0.27123 0.27437 0.29371 0.29788 0.30800 Eigenvalues --- 0.31713 0.33513 0.34160 0.34459 0.34519 Eigenvalues --- 0.34566 0.34580 0.34701 0.34804 0.35330 Eigenvalues --- 0.35419 0.35453 0.35462 0.35483 0.35497 Eigenvalues --- 0.35665 0.35842 0.35960 0.36182 0.36554 Eigenvalues --- 0.39580 0.40316 0.41051 0.41759 0.42399 Eigenvalues --- 0.42954 0.43610 0.45498 0.45550 0.46694 Eigenvalues --- 0.46800 0.46934 0.47070 0.47645 0.47751 Eigenvalues --- 0.48012 0.48171 0.49840 0.51487 0.52435 Eigenvalues --- 0.53385 0.54388 0.55617 0.56758 0.59538 Eigenvalues --- 0.63489 0.67008 1.26713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.82297029D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13847493D-03 Quartic linear search produced a step of 0.03874. Iteration 1 RMS(Cart)= 0.00004161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27974 -0.00000 -0.00000 -0.00001 -0.00001 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53579 -0.00000 -0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 -0.00000 -0.00001 -0.00001 2.64832 R6 1.84507 -0.00000 -0.00000 -0.00001 -0.00001 1.84507 R7 2.54805 -0.00000 -0.00000 -0.00001 -0.00001 2.54805 R8 2.54211 0.00000 0.00000 0.00001 0.00001 2.54211 R9 2.72842 0.00000 -0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 -0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 -0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00001 0.00001 2.46396 R14 2.60298 -0.00000 -0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 -0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00001 0.00001 2.93369 R19 2.06245 -0.00000 -0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 -0.00000 -0.00000 -0.00000 2.06263 R21 2.95571 -0.00000 -0.00000 -0.00000 -0.00000 2.95571 R22 2.87912 -0.00000 0.00000 0.00000 0.00000 2.87913 R23 2.89673 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59090 0.00000 -0.00000 0.00000 0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77586 0.00000 -0.00000 0.00000 0.00000 2.77586 R32 2.70061 -0.00000 -0.00000 -0.00000 -0.00000 2.70061 R33 2.64964 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 -0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 -0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64898 0.00000 0.00000 0.00001 0.00001 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 -0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 -0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 -0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61708 0.00000 -0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 -0.00000 -0.00000 -0.00000 2.04930 A1 1.56448 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85862 0.00000 -0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 -0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 -0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 -0.00000 -0.00000 -0.00000 1.78444 A8 1.96045 -0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 -0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 -0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96613 -0.00000 -0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92833 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91267 -0.00000 -0.00000 -0.00001 -0.00001 1.91266 A20 1.89608 -0.00000 -0.00000 -0.00000 -0.00000 1.89608 A21 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A22 1.92661 0.00000 0.00000 0.00001 0.00001 1.92662 A23 1.87116 -0.00000 0.00000 -0.00000 -0.00000 1.87116 A24 1.90850 0.00000 -0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 -0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 -0.00000 -0.00000 -0.00000 -0.00001 1.92575 A27 1.94521 -0.00000 -0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92755 A29 1.88479 0.00000 -0.00000 -0.00000 -0.00000 1.88479 A30 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89045 A33 1.92287 0.00000 -0.00000 -0.00000 -0.00000 1.92287 A34 1.92715 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 -0.00000 -0.00000 -0.00000 1.89701 A37 1.89538 -0.00000 -0.00000 0.00000 0.00000 1.89538 A38 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 0.00000 -0.00000 0.00000 0.00000 1.98226 A40 2.14203 -0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 0.00000 -0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 -0.00000 -0.00000 -0.00001 -0.00001 2.10709 A44 2.24827 0.00000 0.00000 0.00001 0.00001 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08819 0.00000 0.00000 -0.00000 -0.00000 2.08819 A47 2.20494 -0.00000 -0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 0.00000 -0.00000 0.00000 0.00000 2.11543 A49 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 -0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 -0.00000 0.00000 0.00000 2.09823 A53 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 -0.00000 -0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 0.00000 -0.00000 0.00000 0.00000 2.09244 A57 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 -0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 -0.00000 -0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 -0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 -0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08228 A65 2.09253 -0.00000 -0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 -0.00000 -0.00000 -0.00000 2.09963 A67 2.14050 -0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 0.00000 -0.00000 -0.00000 -0.00000 2.04295 A69 2.09463 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 -0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 -0.00000 0.00000 0.00000 0.00000 2.10229 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 -0.00000 -0.00000 -0.00000 -0.00000 2.13632 A75 2.06293 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 -0.00000 -0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 -0.00000 -0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 -0.00000 -0.00000 -0.00000 -0.00000 2.12006 A80 2.08078 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 -0.00000 -0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00047 -0.00000 0.00000 -0.00001 -0.00001 0.00046 D2 3.11770 -0.00000 -0.00000 -0.00001 -0.00001 3.11769 D3 0.00686 0.00000 -0.00000 0.00001 0.00001 0.00688 D4 -3.11194 0.00000 0.00000 -0.00000 -0.00000 -3.11194 D5 1.26010 0.00000 -0.00000 0.00002 0.00001 1.26012 D6 -0.84644 -0.00000 -0.00000 0.00001 0.00001 -0.84643 D7 -2.94460 0.00000 -0.00000 0.00001 0.00001 -2.94459 D8 0.00303 -0.00000 0.00000 -0.00006 -0.00006 0.00298 D9 3.10941 -0.00000 0.00000 -0.00001 -0.00000 3.10941 D10 -0.00424 0.00000 0.00000 0.00005 0.00005 -0.00418 D11 -3.13638 0.00000 -0.00000 0.00001 0.00001 -3.13637 D12 -3.10668 0.00000 -0.00000 -0.00000 -0.00000 -3.10668 D13 0.04436 -0.00000 -0.00000 -0.00004 -0.00004 0.04431 D14 -1.57243 -0.00000 -0.00000 -0.00004 -0.00004 -1.57247 D15 2.56497 -0.00000 -0.00000 -0.00005 -0.00005 2.56491 D16 0.52390 -0.00000 -0.00000 -0.00005 -0.00005 0.52384 D17 1.52622 0.00000 0.00000 0.00002 0.00002 1.52623 D18 -0.61957 0.00000 0.00000 0.00001 0.00001 -0.61956 D19 -2.66064 0.00000 0.00000 0.00001 0.00001 -2.66064 D20 -0.00096 0.00000 -0.00000 0.00004 0.00004 -0.00092 D21 3.13315 0.00000 0.00000 0.00002 0.00002 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00001 -0.00001 -0.00147 D23 -3.13543 0.00000 0.00000 0.00001 0.00001 -3.13542 D24 0.00334 -0.00000 -0.00000 -0.00002 -0.00003 0.00332 D25 3.13507 0.00000 -0.00000 0.00002 0.00002 3.13509 D26 -0.00772 0.00000 -0.00000 0.00001 0.00001 -0.00771 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D30 0.91530 -0.00000 0.00000 -0.00000 -0.00000 0.91529 D31 3.03273 0.00000 0.00000 0.00001 0.00001 3.03274 D32 -1.13712 0.00000 0.00000 -0.00000 -0.00000 -1.13712 D33 3.04566 -0.00000 0.00000 0.00000 0.00000 3.04566 D34 -1.12010 0.00000 0.00000 0.00001 0.00001 -1.12008 D35 0.99324 0.00000 0.00000 0.00001 0.00001 0.99325 D36 -1.14884 -0.00000 0.00000 0.00000 0.00000 -1.14884 D37 0.96860 0.00000 0.00000 0.00001 0.00001 0.96861 D38 3.08193 0.00000 0.00000 0.00000 0.00000 3.08194 D39 -1.04907 0.00000 -0.00000 -0.00000 -0.00001 -1.04907 D40 1.07928 0.00000 -0.00000 -0.00001 -0.00001 1.07927 D41 -3.13973 0.00000 -0.00000 -0.00000 -0.00000 -3.13973 D42 3.12178 -0.00000 -0.00000 -0.00001 -0.00001 3.12177 D43 -1.03306 -0.00000 -0.00000 -0.00001 -0.00001 -1.03307 D44 1.03112 -0.00000 -0.00000 -0.00001 -0.00001 1.03111 D45 1.01597 -0.00000 -0.00000 -0.00000 -0.00000 1.01597 D46 -3.13887 -0.00000 -0.00000 -0.00001 -0.00001 -3.13888 D47 -1.07469 0.00000 -0.00000 -0.00000 -0.00000 -1.07469 D48 -0.01482 0.00000 0.00000 0.00001 0.00001 -0.01481 D49 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D50 2.06677 0.00000 0.00000 0.00001 0.00001 2.06678 D51 -1.05800 -0.00000 0.00000 -0.00000 -0.00000 -1.05800 D52 -2.11353 -0.00000 0.00000 0.00000 0.00000 -2.11353 D53 1.04489 -0.00000 -0.00000 -0.00001 -0.00001 1.04488 D54 1.00530 0.00000 -0.00000 -0.00000 -0.00000 1.00529 D55 3.10089 -0.00000 -0.00000 -0.00001 -0.00001 3.10088 D56 -1.09044 -0.00000 -0.00000 -0.00001 -0.00001 -1.09045 D57 -1.13256 0.00000 -0.00000 -0.00001 -0.00001 -1.13256 D58 0.96304 -0.00000 -0.00000 -0.00001 -0.00001 0.96303 D59 3.05489 -0.00000 -0.00000 -0.00001 -0.00001 3.05488 D60 3.08474 0.00000 -0.00000 -0.00001 -0.00001 3.08473 D61 -1.10285 0.00000 -0.00000 -0.00001 -0.00001 -1.10286 D62 0.98900 0.00000 -0.00000 -0.00001 -0.00001 0.98899 D63 2.36157 0.00000 0.00001 -0.00000 0.00000 2.36157 D64 -0.80685 0.00000 0.00000 0.00000 0.00000 -0.80685 D65 -1.77327 0.00000 0.00001 -0.00001 -0.00000 -1.77327 D66 1.34150 0.00000 0.00000 -0.00000 0.00000 1.34150 D67 0.30085 -0.00000 0.00001 -0.00001 -0.00000 0.30084 D68 -2.86758 -0.00000 0.00000 -0.00000 0.00000 -2.86757 D69 -0.01271 -0.00000 0.00000 -0.00001 -0.00001 -0.01272 D70 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D71 3.10373 0.00000 -0.00000 0.00000 0.00000 3.10374 D72 -0.02227 0.00000 -0.00000 0.00001 0.00001 -0.02226 D73 2.87514 0.00000 -0.00001 0.00006 0.00006 2.87520 D74 -0.26817 0.00000 -0.00001 0.00006 0.00006 -0.26812 D75 -0.28284 0.00000 -0.00001 0.00006 0.00005 -0.28279 D76 2.85703 0.00000 -0.00001 0.00006 0.00005 2.85709 D77 3.12930 -0.00000 -0.00000 -0.00000 -0.00000 3.12930 D78 -0.03126 0.00000 -0.00000 0.00000 0.00000 -0.03126 D79 -0.01059 -0.00000 -0.00000 0.00000 0.00000 -0.01059 D80 3.11203 0.00000 -0.00000 0.00001 0.00000 3.11204 D81 -3.13241 0.00000 0.00000 -0.00000 -0.00000 -3.13241 D82 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D83 0.00751 0.00000 0.00000 -0.00000 -0.00000 0.00751 D84 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D85 0.00623 0.00000 0.00000 -0.00000 0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 0.00000 -0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 -0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 -0.00000 -0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 -0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 -0.00000 -0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 -0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 -0.00000 -0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 -0.00000 -0.00001 -0.00001 -3.12572 D102 0.01401 -0.00000 -0.00000 -0.00001 -0.00001 0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 0.00001 0.00001 -0.01312 D106 3.12551 0.00000 -0.00000 0.00000 0.00000 3.12551 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 0.00000 -0.00000 -0.00000 -0.00001 0.00022 D109 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00019 D116 3.14136 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 -0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 -0.00000 0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 -0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14062 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.057101D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.974709 6.690775 2 9 0 -2.005718 10.809877 2.800675 3 9 0 2.376888 9.376336 -0.045199 4 8 0 1.082201 8.429159 4.468254 5 7 0 1.113723 11.197470 5.094423 6 7 0 2.110718 10.925718 5.960592 7 7 0 2.709683 12.600555 4.564299 8 7 0 -0.487491 7.381431 6.489834 9 7 0 3.762031 4.214159 11.976191 10 6 0 3.041273 11.791806 5.602526 11 6 0 1.488464 12.192840 4.270745 12 6 0 -0.111226 10.433403 5.111895 13 6 0 -0.056026 9.193831 4.178898 14 6 0 -1.351088 8.339124 4.375560 15 6 0 -1.359638 7.114144 3.454096 16 6 0 -1.472880 7.892059 5.805478 17 6 0 -2.183148 7.278352 8.048189 18 6 0 -0.863343 7.033945 7.768632 19 6 0 2.979142 4.695365 11.264626 20 6 0 0.124098 6.441117 8.680364 21 6 0 -0.114196 6.366077 10.060060 22 6 0 0.815950 5.792516 10.910340 23 6 0 2.015212 5.286089 10.390434 24 6 0 2.268742 5.363336 9.014981 25 6 0 1.329047 5.936229 8.173043 26 6 0 0.063084 9.648901 2.729765 27 6 0 1.179774 9.297352 1.971195 28 6 0 1.290972 9.730383 0.659126 29 6 0 0.322977 10.513890 0.051131 30 6 0 -0.795760 10.871910 0.795761 31 6 0 -0.904817 10.438415 2.106537 32 1 0 3.992245 11.844976 6.115377 33 1 0 0.847754 12.585385 3.493327 34 1 0 0.913492 7.994720 5.326213 35 1 0 -2.211898 8.970723 4.138448 36 1 0 -2.733203 7.070687 8.954784 37 1 0 -1.027608 6.774956 10.479588 38 1 0 0.624857 5.741216 11.976792 39 1 0 3.197456 4.972077 8.613612 40 1 0 1.520227 5.990359 7.107171 41 1 0 1.956274 8.687228 2.415430 42 1 0 0.444789 10.833856 -0.977528 43 1 0 -1.585664 11.482734 0.372724 44 1 0 -0.939444 11.086319 4.830990 45 1 0 -0.257541 10.108604 6.143625 46 1 0 -0.475108 6.499523 3.636293 47 1 0 -2.250837 6.507576 3.634418 48 1 0 -1.360422 7.421575 2.405478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709553 5.418605 0.000000 4 O 4.638190 4.240742 4.790054 0.000000 5 N 5.436658 3.891327 5.597127 2.838420 0.000000 6 N 5.915068 5.190717 6.208137 3.085081 1.348368 7 N 7.622593 5.343398 5.635052 4.478668 2.190152 8 N 2.553889 5.260147 7.408844 2.765583 4.367289 9 N 9.343898 12.687022 13.156007 9.017584 10.155732 10 C 7.197937 5.855483 6.178406 4.053632 2.080109 11 C 6.593030 4.035220 5.229662 3.790694 1.345228 12 C 4.083233 3.012071 5.822690 2.419821 1.443816 13 C 4.030938 2.883124 4.878050 1.401433 2.494207 14 C 2.844730 3.002237 5.875094 2.436719 3.842161 15 C 3.713305 3.808258 5.596803 2.953025 5.047944 16 C 1.735556 4.222135 7.159205 2.933442 4.256978 17 C 1.713546 6.327682 9.523571 4.980240 5.912155 18 C 2.541052 6.343760 8.777349 4.077286 5.328708 19 C 8.184601 11.570417 12.255053 7.983123 9.155794 20 C 3.980308 7.628429 9.477659 4.755222 6.038313 21 C 4.696551 8.719168 10.834363 6.079142 7.036171 22 C 6.070419 9.944969 11.632031 6.965863 7.945256 23 C 6.760360 10.211981 11.214427 6.769166 7.987793 24 C 6.292554 9.303409 9.909728 5.610692 7.123339 25 C 4.977690 7.983449 8.970608 4.472258 6.099584 26 C 5.258514 2.373360 3.623314 2.355571 3.015546 27 C 6.417905 3.622586 2.346309 2.645484 3.656415 28 C 7.587005 4.076728 1.341877 4.030661 4.675000 29 C 7.831502 3.615303 2.349864 4.943026 5.150472 30 C 6.916900 2.342546 3.606889 4.793848 4.714935 31 C 5.596673 1.353438 4.065411 3.682806 3.684852 32 H 7.980644 6.930674 6.830538 4.780081 3.122098 33 H 6.782824 3.431398 5.015716 4.275472 2.135546 34 H 4.110051 4.777577 5.736067 0.976367 3.217363 35 H 2.840975 2.283558 6.222891 3.354572 4.114857 36 H 2.448667 7.237668 10.603242 6.044147 6.836049 37 H 4.420599 8.729433 11.363491 6.582083 7.289989 38 H 6.768004 10.807978 12.681167 7.988263 8.796403 39 H 7.118211 9.743879 9.749146 5.797388 7.448634 40 H 4.920742 7.362469 7.959592 3.619874 5.597357 41 H 6.556615 4.511257 2.589687 2.246039 3.766724 42 H 8.865279 4.503374 2.593570 5.987104 6.119500 43 H 7.356772 2.554237 4.507038 5.763263 5.446329 44 H 4.151772 2.309879 6.139977 3.358441 2.072980 45 H 3.489185 3.837085 6.765942 2.724392 2.041279 46 H 4.206841 4.649751 5.473876 2.615505 5.169259 47 H 3.464320 4.389192 6.571545 3.936612 5.953738 48 H 4.608599 3.471769 4.877950 3.352116 5.254446 6 7 8 9 10 6 N 0.000000 7 N 2.261299 0.000000 8 N 4.426370 6.416296 0.000000 9 N 9.162930 11.241673 7.628248 0.000000 10 C 1.320702 1.357182 5.717595 9.927932 0.000000 11 C 2.201905 1.320523 5.654946 11.322648 2.084631 12 C 2.428929 3.599157 3.369692 10.039904 3.467597 13 C 3.296763 4.404935 2.968397 10.008620 4.285960 14 C 4.602923 5.889421 2.476515 10.046338 5.720079 15 C 5.731840 6.920450 3.169824 10.357002 6.772318 16 C 4.697800 6.419057 1.303869 8.888697 5.968819 17 C 6.008213 8.025156 2.305287 7.756521 7.324419 18 C 5.221106 7.349926 1.377439 6.859214 6.524974 19 C 8.228258 10.366244 6.483143 1.162239 9.078695 20 C 5.608517 7.846395 2.461027 5.390397 6.827362 21 C 6.522745 8.777608 3.730524 4.829849 7.698385 22 C 7.247495 9.497782 4.874884 3.508082 8.313629 23 C 7.172032 9.376969 5.086125 2.591338 8.142556 24 C 6.347783 8.507663 4.248046 3.509884 7.318939 25 C 5.513706 7.703404 2.867336 4.832067 6.620201 26 C 4.032531 4.368325 4.425230 11.345264 4.659872 27 C 4.408347 4.469448 5.183495 11.515505 4.782682 28 C 5.496031 5.049853 6.532814 12.830075 5.634734 29 C 6.187678 5.515363 7.205973 13.918361 6.311909 30 C 5.926718 5.429385 6.685875 13.787716 6.218844 31 C 4.917790 4.876479 5.360280 12.567056 5.442907 32 H 2.099794 2.149816 6.334941 9.624526 1.081753 33 H 3.230630 2.148020 6.151672 12.269043 3.144840 34 H 3.229014 5.002052 1.921690 8.162660 4.361383 35 H 5.082049 6.130170 3.320909 10.942712 6.139857 36 H 6.876774 8.915201 3.348995 7.712115 8.177480 37 H 6.891969 9.104702 4.071570 5.633661 8.093844 38 H 8.079697 10.312230 5.833896 3.489091 9.114822 39 H 6.607977 8.650349 4.888176 3.492867 7.456523 40 H 5.101087 7.181622 2.519349 5.646940 6.183391 41 H 4.195577 4.527626 4.927257 10.708747 4.579651 42 H 7.135914 6.242021 8.279485 14.920567 7.138383 43 H 6.722929 6.104820 7.446187 14.699336 6.989628 44 H 3.256575 3.959818 4.084386 10.971980 4.115712 45 H 2.511937 4.184317 2.758660 9.215219 3.742744 46 H 5.628505 6.944544 2.986740 9.629649 6.651261 47 H 6.629799 7.911753 3.467912 10.535631 7.733238 48 H 6.080022 6.931673 4.176791 11.319258 6.978177 11 12 13 14 15 11 C 0.000000 12 C 2.522332 0.000000 13 C 3.374603 1.552440 0.000000 14 C 4.788024 2.542726 1.564093 0.000000 15 C 5.879775 3.914627 2.559265 1.532887 0.000000 16 C 5.442581 2.965399 2.519494 1.503119 2.479308 17 C 7.204305 4.782158 4.813016 3.912259 4.670206 18 C 6.661863 4.379526 4.266505 3.668014 4.343727 19 C 10.360918 8.962787 8.925020 8.915554 9.256342 20 C 7.374860 5.359822 5.279496 4.930511 5.474332 21 C 8.368743 6.405270 6.525921 6.142993 6.763836 22 C 9.246656 7.484615 7.592207 7.340615 7.878798 23 C 9.242904 7.673301 7.625199 7.538681 7.927432 24 C 8.352169 6.826705 6.592794 6.594142 6.866869 25 C 7.375536 5.627574 5.337003 5.232391 5.557425 26 C 3.298174 2.514034 1.523568 2.534569 2.995628 27 C 3.710401 3.580683 2.532167 3.620005 3.662513 28 C 4.375671 4.720969 3.806716 4.767386 4.656426 29 C 4.688537 5.079994 4.350248 5.121795 5.096041 30 C 4.363261 4.392025 3.848216 4.420221 4.637403 31 C 3.672819 3.108374 2.562053 3.123243 3.615737 32 H 3.129312 4.453985 5.212199 6.623381 7.622718 33 H 1.081194 2.858396 3.576236 4.862507 5.899880 34 H 4.366786 2.653894 1.922021 2.480057 3.073655 35 H 4.908383 2.738586 2.167762 1.093678 2.154430 36 H 8.123986 5.740246 5.872317 4.948582 5.669756 37 H 8.615906 6.560192 6.818624 6.309550 7.041507 38 H 10.087242 8.347770 8.555193 8.272377 8.857737 39 H 8.597708 7.282546 6.933617 7.070173 7.209449 40 H 6.820344 5.136477 4.617531 4.606826 4.785548 41 H 3.993790 3.820289 2.723200 3.860302 3.814275 42 H 5.520912 6.127853 5.434080 6.172877 6.060652 43 H 5.014885 5.072948 4.697428 5.095096 5.350750 44 H 2.726353 1.091399 2.187958 2.814951 4.224994 45 H 3.301554 1.091499 2.176596 2.730011 4.173124 46 H 6.055742 4.217253 2.780170 2.167485 1.092404 47 H 6.834436 4.708821 3.511356 2.171038 1.093013 48 H 5.861770 4.237486 2.826191 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735738 6.608065 5.696983 0.000000 20 C 3.594515 2.534559 1.468924 4.228160 0.000000 21 C 4.719758 3.026620 2.501581 3.716315 1.402132 22 C 5.975487 4.403885 3.772466 2.451257 2.423249 23 C 6.322949 5.203984 4.267894 1.429100 2.799061 24 C 5.540314 4.941790 3.762216 2.451888 2.423443 25 C 4.157094 3.761967 2.484975 3.717585 1.401496 26 C 3.860789 6.241049 5.752082 10.290031 6.760416 27 C 4.869615 7.232943 6.550391 10.525391 7.367868 28 C 6.123990 8.525270 7.902970 11.860773 8.747636 29 C 6.573554 8.983446 8.548520 12.909412 9.544144 30 C 5.868157 8.211955 7.959615 12.727793 9.090930 31 C 4.526454 6.850063 6.606925 11.486442 7.762233 32 H 6.751976 7.919930 7.032496 8.868939 7.123441 33 H 5.723521 7.622187 7.212806 11.277779 8.073478 34 H 2.436187 4.184676 3.169486 7.100521 3.779835 35 H 2.118644 4.260402 4.329890 9.798367 5.699542 36 H 3.490157 1.080555 2.214652 6.603667 2.938679 37 H 4.826333 2.738682 2.728248 4.582033 2.162194 38 H 6.863800 5.067702 4.646988 2.672759 3.406914 39 H 6.182552 5.881285 4.631995 2.674342 3.407062 40 H 3.777507 4.032298 2.684773 4.592371 2.151115 41 H 4.887108 7.130759 6.272190 9.761634 6.902991 42 H 7.638115 10.050435 9.625272 13.927467 10.614795 43 H 6.513101 8.771920 8.661001 13.621283 9.867019 44 H 3.381934 5.137877 5.005724 9.878829 6.125904 45 H 2.550385 3.917352 3.530039 8.124280 4.475617 46 H 2.764068 4.794665 4.184802 8.566113 5.079874 47 H 2.689891 4.481078 4.392486 9.426392 5.577303 48 H 3.434240 5.704172 5.400071 10.234673 6.522215 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401785 0.000000 24 C 2.788560 2.426353 1.400756 0.000000 25 C 2.414240 2.788677 2.410462 1.385673 0.000000 26 C 8.033777 9.075258 9.029439 7.920538 6.709387 27 C 8.700372 9.608567 9.363321 8.141084 7.055661 28 C 10.083185 10.991808 10.722622 9.478789 8.417601 29 C 10.843160 11.851448 11.708747 10.519734 9.377239 30 C 10.324451 11.432522 11.452541 10.358142 9.126885 31 C 8.970370 10.102097 10.183122 9.140814 7.877965 32 H 7.902007 8.349419 8.074885 7.306833 6.799993 33 H 9.095445 10.057642 10.110033 9.201405 8.145101 34 H 5.110570 6.003473 5.847803 4.729470 3.537586 35 H 6.800737 8.070154 8.398352 7.541216 6.166393 36 H 2.928705 4.249048 5.271938 5.285653 4.289522 37 H 1.085130 2.132942 3.388721 3.873456 3.402563 38 H 2.147211 1.084651 2.157953 3.408442 3.873296 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395888 3.872886 3.394234 2.143168 1.084234 41 H 8.253179 9.046723 8.670174 7.395942 6.411827 42 H 11.920649 12.917983 12.746549 11.537054 10.416411 43 H 11.053953 12.214241 12.317436 11.269076 10.005211 44 H 7.092594 8.250106 8.560378 7.781437 6.545135 45 H 5.418996 6.519400 6.815970 6.094616 4.903521 46 H 6.435282 7.421486 7.300174 6.144096 4.914711 47 H 6.773045 7.928149 8.083004 7.119434 5.808712 48 H 7.826863 8.928780 8.928311 7.816182 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408713 1.386148 0.000000 29 C 2.826806 2.429138 1.385842 0.000000 30 C 2.444123 2.786326 2.382479 1.390764 0.000000 31 C 1.395915 2.380307 2.723564 2.395384 1.384898 32 H 5.632354 5.619130 6.445080 7.211823 7.222891 33 H 3.133954 3.638445 4.047243 4.051567 3.593604 34 H 3.193908 3.608865 4.993668 5.875493 5.632473 35 H 2.760408 4.038206 4.995284 5.051050 4.097988 36 H 7.295017 8.309028 9.596141 10.023518 9.207205 37 H 8.337201 9.144822 10.514364 11.160485 10.517380 38 H 10.054507 10.633251 12.018600 12.848772 12.383765 39 H 8.143502 8.179288 9.463087 10.596717 10.576984 40 H 5.888113 6.118036 7.457722 8.466607 8.308262 41 H 2.146576 1.082843 2.148349 3.405035 3.869089 42 H 3.910734 3.405292 2.147630 1.084139 2.164479 43 H 3.411299 3.870226 3.380503 2.164484 1.084442 44 H 2.736125 3.983706 4.921155 4.976789 4.043474 45 H 3.459561 4.487001 5.711451 6.133493 5.428808 46 H 3.321148 3.652264 4.735084 5.441091 5.223907 47 H 4.005066 4.724220 5.637665 5.959448 5.405796 48 H 2.663177 3.187434 3.925587 4.235468 3.849005 31 32 33 34 35 31 C 0.000000 32 H 6.483087 0.000000 33 H 3.099059 4.160670 0.000000 34 H 4.432179 4.992591 4.943480 0.000000 35 H 2.826878 7.117651 4.779480 3.483020 0.000000 36 H 7.847489 8.722827 8.547670 5.226734 5.203748 37 H 9.140240 8.363634 9.278250 5.640299 6.814249 38 H 11.037460 9.107765 10.902363 7.027930 8.939605 39 H 9.436711 7.355923 9.471055 5.015960 8.079441 40 H 7.118453 6.432034 7.550262 2.749073 5.623579 41 H 3.368666 5.273154 4.193603 3.168536 4.519161 42 H 3.389582 7.994755 4.818587 6.929468 6.058255 43 H 2.135477 8.013884 4.107982 6.553555 4.569797 44 H 2.800647 5.152355 2.688981 3.638214 2.564079 45 H 4.101929 4.590911 3.792124 2.551075 3.022419 46 H 4.247314 7.394388 6.229616 2.649464 3.061932 47 H 4.426928 8.580156 6.823557 3.884167 2.514489 48 H 3.065659 7.872793 5.720523 3.745648 2.475490 36 37 38 39 40 36 H 0.000000 37 H 2.306846 0.000000 38 H 4.709204 2.457821 0.000000 39 H 6.300261 4.958166 4.303583 0.000000 40 H 4.761560 4.298866 4.957517 2.473735 0.000000 41 H 8.207774 8.808575 10.093132 7.332144 5.429150 42 H 11.086564 12.243698 13.920554 11.572709 9.485694 43 H 9.717755 11.163481 13.134148 11.540326 9.228516 44 H 6.028976 7.106496 9.059782 8.294946 6.099162 45 H 4.822910 5.523295 7.340201 6.664964 4.587899 46 H 5.806167 6.871085 8.446827 6.371384 4.035791 47 H 5.371785 6.958745 8.857322 7.538835 5.152519 48 H 6.700825 8.106796 9.918418 8.081784 5.696704 41 42 43 44 45 41 H 0.000000 42 H 4.290077 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469424 5.976514 4.522265 0.000000 45 H 4.562973 7.192363 6.079098 1.773112 0.000000 46 H 3.491158 6.396874 6.059423 4.762521 4.399945 47 H 4.892505 6.874092 5.986092 4.910848 4.820451 48 H 3.549993 5.132950 4.547069 4.414825 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307188 0.0724262 0.0656040 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9919209647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000064 -0.000006 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2974 2766. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000001092 -0.000000349 -0.000001309 2 9 0.000000266 0.000000377 0.000000125 3 9 0.000001033 0.000000808 0.000000019 4 8 0.000000121 -0.000000152 0.000001618 5 7 -0.000001400 0.000002958 0.000001492 6 7 0.000001648 -0.000002459 -0.000002523 7 7 0.000000439 0.000000607 0.000001531 8 7 -0.000001030 -0.000000098 -0.000000135 9 7 -0.000000078 -0.000001229 -0.000000416 10 6 -0.000000333 0.000001739 0.000003029 11 6 0.000000229 -0.000002508 -0.000000719 12 6 -0.000001307 -0.000000494 0.000000863 13 6 -0.000000827 0.000000806 -0.000000465 14 6 -0.000000526 0.000001147 0.000000022 15 6 0.000000699 0.000000162 -0.000000601 16 6 0.000002203 0.000000198 -0.000000322 17 6 0.000000079 -0.000000465 -0.000000014 18 6 0.000000075 -0.000000592 -0.000000981 19 6 -0.000000671 -0.000000853 -0.000000407 20 6 -0.000000241 -0.000000843 0.000000191 21 6 -0.000000227 -0.000000804 -0.000000640 22 6 0.000000143 -0.000001224 -0.000000241 23 6 -0.000000536 -0.000000690 -0.000000790 24 6 0.000000244 -0.000000877 0.000000023 25 6 -0.000000271 -0.000000463 -0.000000388 26 6 -0.000000015 0.000000343 0.000000629 27 6 0.000000247 0.000000871 -0.000000014 28 6 -0.000000309 0.000001076 0.000001413 29 6 0.000000096 0.000000910 0.000000129 30 6 0.000000555 0.000000839 -0.000000234 31 6 0.000000546 0.000000614 0.000001257 32 1 -0.000000039 0.000000074 0.000000883 33 1 -0.000000026 0.000000292 0.000000767 34 1 0.000000333 0.000000508 -0.000001374 35 1 -0.000000120 -0.000000191 -0.000000076 36 1 0.000000001 -0.000000578 -0.000000562 37 1 -0.000000297 -0.000000931 -0.000000502 38 1 -0.000000335 -0.000001161 -0.000000586 39 1 -0.000000272 -0.000000474 -0.000000375 40 1 -0.000000256 -0.000000134 -0.000000366 41 1 0.000000443 0.000000522 -0.000000118 42 1 0.000000340 0.000001207 0.000000460 43 1 0.000000325 0.000000874 0.000000451 44 1 -0.000000090 0.000000031 0.000000177 45 1 0.000000052 -0.000000268 0.000000223 46 1 -0.000000054 0.000000150 -0.000000515 47 1 0.000000021 0.000000249 -0.000000457 48 1 0.000000212 0.000000476 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003029 RMS 0.000000844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001786 RMS 0.000000364 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= -4.64D-11 DEPred=-3.06D-10 R= 1.52D-01 Trust test= 1.52D-01 RLast= 1.90D-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 --- 0.00212 0.00273 0.00327 0.00403 0.00744 Eigenvalues --- 0.00951 0.01008 0.01315 0.01372 0.01629 Eigenvalues --- 0.01802 0.01879 0.02047 0.02074 0.02078 Eigenvalues --- 0.02139 0.02147 0.02181 0.02183 0.02186 Eigenvalues --- 0.02195 0.02211 0.02218 0.02220 0.02236 Eigenvalues --- 0.02243 0.02262 0.02267 0.02292 0.02413 Eigenvalues --- 0.02424 0.02497 0.03133 0.04386 0.04677 Eigenvalues --- 0.04816 0.05014 0.05296 0.05503 0.05594 Eigenvalues --- 0.05609 0.05829 0.05968 0.06592 0.06984 Eigenvalues --- 0.07193 0.08416 0.08597 0.09586 0.12649 Eigenvalues --- 0.14897 0.15304 0.15769 0.15939 0.15953 Eigenvalues --- 0.15998 0.16000 0.16003 0.16003 0.16009 Eigenvalues --- 0.16013 0.16039 0.16159 0.16774 0.18440 Eigenvalues --- 0.18994 0.19704 0.20691 0.21898 0.22030 Eigenvalues --- 0.22652 0.22821 0.22977 0.23361 0.23783 Eigenvalues --- 0.24035 0.24485 0.24634 0.24968 0.24986 Eigenvalues --- 0.25029 0.25309 0.25416 0.25880 0.26634 Eigenvalues --- 0.27272 0.27430 0.29367 0.29636 0.30731 Eigenvalues --- 0.32047 0.33724 0.34167 0.34436 0.34515 Eigenvalues --- 0.34547 0.34604 0.34745 0.34813 0.35329 Eigenvalues --- 0.35419 0.35453 0.35478 0.35484 0.35498 Eigenvalues --- 0.35665 0.35839 0.35955 0.36333 0.36582 Eigenvalues --- 0.39595 0.40368 0.41024 0.41770 0.42374 Eigenvalues --- 0.42922 0.43537 0.45085 0.45526 0.46632 Eigenvalues --- 0.46821 0.46933 0.47058 0.47656 0.47727 Eigenvalues --- 0.48027 0.48185 0.49944 0.51513 0.52439 Eigenvalues --- 0.52682 0.54172 0.54696 0.56442 0.59376 Eigenvalues --- 0.62730 0.67723 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.82574697D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11642984D-03 Quartic linear search produced a step of -0.46963. Iteration 1 RMS(Cart)= 0.00002587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 -0.00000 0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 -0.00000 0.00000 2.53578 R5 2.64832 0.00000 0.00000 -0.00000 0.00000 2.64832 R6 1.84507 -0.00000 0.00000 -0.00001 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 0.00000 2.54805 R8 2.54211 -0.00000 -0.00000 0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 -0.00000 0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 -0.00000 0.00000 2.49543 R13 2.46396 -0.00000 -0.00000 0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 -0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 -0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93369 -0.00000 -0.00000 0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95571 -0.00000 0.00000 -0.00000 -0.00000 2.95571 R22 2.87913 -0.00000 -0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 -0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 -0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06435 -0.00000 -0.00000 0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 -0.00000 0.00000 2.06550 R28 2.06501 -0.00000 -0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 -0.00000 0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77586 0.00000 -0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 -0.00000 0.00000 2.70061 R33 2.64965 -0.00000 -0.00000 0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 -0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R37 2.64899 -0.00000 -0.00000 0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 -0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 0.00000 2.64704 R40 2.61854 0.00000 -0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63616 0.00000 -0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 -0.00000 0.00000 -0.00000 2.61944 R46 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61886 0.00000 -0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 -0.00000 0.00000 -0.00000 1.56449 A2 1.85863 0.00000 -0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 -0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 0.00000 1.96044 A9 2.01090 -0.00000 -0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 -0.00000 0.00000 2.12129 A11 2.15097 0.00000 -0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 -0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 -0.00000 0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 -0.00000 0.00000 -0.00000 1.90088 A17 1.85734 0.00000 -0.00000 0.00000 0.00000 1.85735 A18 1.92834 0.00000 -0.00000 0.00000 -0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A22 1.92662 0.00000 -0.00000 0.00000 0.00000 1.92662 A23 1.87116 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 -0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89045 0.00000 -0.00000 0.00000 -0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 -0.00000 0.00000 -0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89538 -0.00000 -0.00000 0.00000 0.00000 1.89538 A38 1.89005 0.00000 -0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 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2.09383 A58 2.09598 0.00000 -0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 0.00000 -0.00000 0.00000 0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 0.00000 -0.00000 0.00000 0.00000 2.09254 A62 2.10007 0.00000 0.00000 -0.00000 0.00000 2.10007 A63 2.10836 0.00000 -0.00000 0.00000 0.00000 2.10836 A64 2.08228 -0.00000 -0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 -0.00000 -0.00000 -0.00000 2.14050 A68 2.04295 0.00000 0.00000 -0.00000 0.00000 2.04295 A69 2.09464 -0.00000 -0.00000 0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10229 -0.00000 -0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 -0.00000 -0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 0.00000 -0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 0.00000 2.13632 A75 2.06294 -0.00000 -0.00000 0.00000 -0.00000 2.06294 A76 2.09977 0.00000 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-3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO 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=-1.537490D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963376 7.974684 6.690759 2 9 0 -2.005716 10.809883 2.800682 3 9 0 2.376889 9.376353 -0.045199 4 8 0 1.082203 8.429156 4.468246 5 7 0 1.113719 11.197463 5.094424 6 7 0 2.110728 10.925691 5.960573 7 7 0 2.709668 12.600568 4.564317 8 7 0 -0.487487 7.381425 6.489828 9 7 0 3.762028 4.214172 11.976204 10 6 0 3.041269 11.791805 5.602531 11 6 0 1.488454 12.192842 4.270755 12 6 0 -0.111229 10.433392 5.111897 13 6 0 -0.056028 9.193826 4.178894 14 6 0 -1.351087 8.339116 4.375552 15 6 0 -1.359634 7.114137 3.454087 16 6 0 -1.472875 7.892048 5.805469 17 6 0 -2.183147 7.278337 8.048178 18 6 0 -0.863340 7.033937 7.768626 19 6 0 2.979140 4.695376 11.264637 20 6 0 0.124100 6.441116 8.680363 21 6 0 -0.114177 6.366122 10.060064 22 6 0 0.815968 5.792565 10.910349 23 6 0 2.015211 5.286095 10.390441 24 6 0 2.268725 5.363297 9.014982 25 6 0 1.329032 5.936186 8.173041 26 6 0 0.063085 9.648904 2.729766 27 6 0 1.179774 9.297359 1.971193 28 6 0 1.290973 9.730397 0.659127 29 6 0 0.322977 10.513907 0.051136 30 6 0 -0.795758 10.871925 0.795769 31 6 0 -0.904815 10.438424 2.106543 32 1 0 3.992242 11.844973 6.115377 33 1 0 0.847737 12.585396 3.493347 34 1 0 0.913499 7.994716 5.326204 35 1 0 -2.211900 8.970710 4.138443 36 1 0 -2.733203 7.070668 8.954772 37 1 0 -1.027573 6.775037 10.479592 38 1 0 0.624889 5.741302 11.976806 39 1 0 3.197425 4.972005 8.613613 40 1 0 1.520197 5.990284 7.107165 41 1 0 1.956275 8.687232 2.415423 42 1 0 0.444789 10.833878 -0.977522 43 1 0 -1.585662 11.482753 0.372735 44 1 0 -0.939449 11.086307 4.830996 45 1 0 -0.257540 10.108587 6.143625 46 1 0 -0.475110 6.499510 3.636286 47 1 0 -2.250839 6.507574 3.634402 48 1 0 -1.360413 7.421570 2.405469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709548 5.418605 0.000000 4 O 4.638191 4.240740 4.790050 0.000000 5 N 5.436662 3.891317 5.597122 2.838418 0.000000 6 N 5.915078 5.190706 6.208107 3.085060 1.348369 7 N 7.622596 5.343388 5.635064 4.478677 2.190153 8 N 2.553890 5.260147 7.408844 2.765585 4.367282 9 N 9.343899 12.687020 13.156020 9.017593 10.155727 10 C 7.197945 5.855474 6.178403 4.053634 2.080111 11 C 6.593031 4.035209 5.229664 3.790696 1.345228 12 C 4.083233 3.012065 5.822688 2.419820 1.443817 13 C 4.030936 2.883122 4.878049 1.401433 2.494206 14 C 2.844726 3.002240 5.875093 2.436719 3.842160 15 C 3.713297 3.808267 5.596805 2.953026 5.047944 16 C 1.735557 4.222136 7.159202 2.933441 4.256974 17 C 1.713547 6.327678 9.523568 4.980242 5.912151 18 C 2.541053 6.343757 8.777349 4.077288 5.328702 19 C 8.184602 11.570416 12.255066 7.983133 9.155788 20 C 3.980309 7.628427 9.477664 4.755228 6.038306 21 C 4.696555 8.719149 10.834355 6.079134 7.036133 22 C 6.070422 9.944952 11.632027 6.965858 7.945222 23 C 6.760361 10.211980 11.214437 6.769175 7.987787 24 C 6.292554 9.303422 9.909753 5.610716 7.123363 25 C 4.977690 7.983464 8.970631 4.472284 6.099612 26 C 5.258511 2.373360 3.623314 2.355568 3.015540 27 C 6.417901 3.622586 2.346308 2.645481 3.656409 28 C 7.587002 4.076727 1.341878 4.030657 4.674993 29 C 7.831498 3.615303 2.349865 4.943023 5.150464 30 C 6.916898 2.342547 3.606890 4.793845 4.714925 31 C 5.596671 1.353438 4.065411 3.682803 3.684841 32 H 7.980653 6.930665 6.830531 4.780081 3.122100 33 H 6.782823 3.431388 5.015733 4.275480 2.135545 34 H 4.110057 4.777577 5.736061 0.976366 3.217358 35 H 2.840968 2.283566 6.222893 3.354574 4.114860 36 H 2.448669 7.237665 10.603240 6.044148 6.836046 37 H 4.420604 8.729399 11.363469 6.582062 7.289926 38 H 6.768008 10.807953 12.681155 7.988252 8.796352 39 H 7.118210 9.743904 9.749184 5.797424 7.448681 40 H 4.920738 7.362499 7.959629 3.619921 5.597416 41 H 6.556614 4.511258 2.589684 2.246038 3.766724 42 H 8.865276 4.503374 2.593572 5.987101 6.119494 43 H 7.356770 2.554236 4.507039 5.763260 5.446319 44 H 4.151770 2.309872 6.139977 3.358440 2.072981 45 H 3.489189 3.837082 6.765939 2.724389 2.041280 46 H 4.206829 4.649764 5.473889 2.615514 5.169265 47 H 3.464309 4.389196 6.571547 3.936615 5.953736 48 H 4.608594 3.471783 4.877948 3.352111 5.254444 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426359 6.416294 0.000000 9 N 9.162920 11.241671 7.628250 0.000000 10 C 1.320702 1.357182 5.717592 9.927927 0.000000 11 C 2.201904 1.320524 5.654941 11.322644 2.084632 12 C 2.428930 3.599159 3.369684 10.039897 3.467600 13 C 3.296751 4.404941 2.968395 10.008624 4.285963 14 C 4.602915 5.889426 2.476517 10.046344 5.720081 15 C 5.731826 6.920459 3.169828 10.357013 6.772321 16 C 4.697793 6.419056 1.303868 8.888698 5.968818 17 C 6.008215 8.025152 2.305287 7.756521 7.324418 18 C 5.221100 7.349922 1.377439 6.859215 6.524971 19 C 8.228248 10.366241 6.483145 1.162239 9.078690 20 C 5.608509 7.846390 2.461029 5.390396 6.827357 21 C 6.522707 8.777565 3.730521 4.829850 7.698342 22 C 7.247460 9.497743 4.874882 3.508083 8.313590 23 C 7.172022 9.376966 5.086127 2.591339 8.142551 24 C 6.347804 8.507699 4.248052 3.509883 7.318973 25 C 5.513731 7.703442 2.867344 4.832066 6.620238 26 C 4.032511 4.368329 4.425230 11.345269 4.659869 27 C 4.408320 4.469458 5.183495 11.515514 4.782680 28 C 5.496003 5.049860 6.532814 12.830085 5.634729 29 C 6.187654 5.515365 7.205973 13.918369 6.311903 30 C 5.926698 5.429381 6.685875 13.787720 6.218836 31 C 4.917771 4.876474 5.360279 12.567058 5.442898 32 H 2.099795 2.149816 6.334938 9.624521 1.081753 33 H 3.230629 2.148021 6.151669 12.269040 3.144841 34 H 3.228993 5.002055 1.921694 8.162667 4.361380 35 H 5.082049 6.130177 3.320910 10.942714 6.139863 36 H 6.876780 8.915196 3.348994 7.712111 8.177480 37 H 6.891909 9.104628 4.071562 5.633663 8.093773 38 H 8.079645 10.312168 5.833893 3.489093 9.114760 39 H 6.608019 8.650414 4.888184 3.492865 7.456586 40 H 5.101142 7.181696 2.519360 5.646940 6.183464 41 H 4.195551 4.527642 4.927259 10.708760 4.579655 42 H 7.135891 6.242024 8.279486 14.920577 7.138377 43 H 6.722911 6.104812 7.446187 14.699338 6.989618 44 H 3.256581 3.959817 4.084378 10.971970 4.115714 45 H 2.511944 4.184316 2.758649 9.215207 3.742746 46 H 5.628494 6.944563 2.986742 9.629659 6.651272 47 H 6.629789 7.911760 3.467922 10.535650 7.733242 48 H 6.080004 6.931681 4.176793 11.319266 6.978177 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374605 1.552438 0.000000 14 C 4.788025 2.542724 1.564092 0.000000 15 C 5.879778 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965393 2.519490 1.503118 2.479308 17 C 7.204300 4.782151 4.813013 3.912257 4.670205 18 C 6.661857 4.379518 4.266503 3.668015 4.343730 19 C 10.360913 8.962780 8.925024 8.915559 9.256353 20 C 7.374853 5.359814 5.279497 4.930515 5.474339 21 C 8.368703 6.405237 6.525907 6.142990 6.763847 22 C 9.246621 7.484586 7.592196 7.340614 7.878810 23 C 9.242899 7.673294 7.625202 7.538686 7.927442 24 C 8.352197 6.826721 6.592813 6.594152 6.866876 25 C 7.375567 5.627594 5.337023 5.232402 5.557430 26 C 3.298173 2.514032 1.523567 2.534569 2.995632 27 C 3.710402 3.580681 2.532166 3.620004 3.662516 28 C 4.375670 4.720967 3.806715 4.767385 4.656429 29 C 4.688533 5.079992 4.350247 5.121796 5.096047 30 C 4.363253 4.392021 3.848214 4.420222 4.637411 31 C 3.672809 3.108369 2.562050 3.123245 3.615746 32 H 3.129313 4.453988 5.212201 6.623382 7.622720 33 H 1.081194 2.858398 3.576242 4.862510 5.899890 34 H 4.366784 2.653891 1.922022 2.480061 3.073659 35 H 4.908387 2.738589 2.167765 1.093678 2.154429 36 H 8.123981 5.740240 5.872315 4.948581 5.669755 37 H 8.615838 6.560138 6.818595 6.309541 7.041518 38 H 10.087186 8.347728 8.555174 8.272374 8.857751 39 H 8.597761 7.282579 6.933648 7.070188 7.209455 40 H 6.820407 5.136522 4.617569 4.606842 4.785547 41 H 3.993797 3.820291 2.723202 3.860303 3.814276 42 H 5.520909 6.127852 5.434079 6.172877 6.060658 43 H 5.014875 5.072944 4.697425 5.095098 5.350758 44 H 2.726353 1.091399 2.187957 2.814949 4.224994 45 H 3.301554 1.091499 2.176595 2.730010 4.173124 46 H 6.055754 4.217258 2.780178 2.167487 1.092404 47 H 6.834437 4.708819 3.511356 2.171037 1.093013 48 H 5.861772 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594516 2.534559 1.468925 4.228160 0.000000 21 C 4.719755 3.026625 2.501582 3.716315 1.402132 22 C 5.975486 4.403889 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267894 1.429100 2.799060 24 C 5.540318 4.941787 3.762216 2.451888 2.423444 25 C 4.157099 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752080 10.290037 6.760417 27 C 4.869612 7.232941 6.550390 10.525401 7.367872 28 C 6.123987 8.525267 7.902970 11.860784 8.747639 29 C 6.573552 8.983444 8.548520 12.909420 9.544147 30 C 5.868156 8.211952 7.959614 12.727797 9.090932 31 C 4.526454 6.850060 6.606923 11.486444 7.762233 32 H 6.751975 7.919931 7.032494 8.868934 7.123437 33 H 5.723519 7.622179 7.212800 11.277776 8.073473 34 H 2.436190 4.184682 3.169492 7.100529 3.779843 35 H 2.118643 4.260397 4.329888 9.798369 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938676 37 H 4.826327 2.738692 2.728249 4.582034 2.162193 38 H 6.863798 5.067708 4.646990 2.672759 3.406914 39 H 6.182558 5.881279 4.631996 2.674341 3.407062 40 H 3.777512 4.032288 2.684771 4.592372 2.151114 41 H 4.887106 7.130760 6.272192 9.761647 6.902998 42 H 7.638113 10.050432 9.625272 13.927477 10.614799 43 H 6.513101 8.771916 8.660999 13.621285 9.867019 44 H 3.381928 5.137867 5.005713 9.878820 6.125893 45 H 2.550379 3.917346 3.530027 8.124267 4.475605 46 H 2.764064 4.794659 4.184801 8.566124 5.079879 47 H 2.689894 4.481080 4.392495 9.426411 5.577317 48 H 3.434239 5.704172 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401785 0.000000 24 C 2.788561 2.426353 1.400756 0.000000 25 C 2.414240 2.788677 2.410461 1.385673 0.000000 26 C 8.033764 9.075248 9.029443 7.920557 6.709407 27 C 8.700362 9.608561 9.363329 8.141107 7.055684 28 C 10.083175 10.991802 10.722631 9.478812 8.417623 29 C 10.843149 11.851440 11.708754 10.519756 9.377261 30 C 10.324436 11.432510 11.452545 10.358161 9.126905 31 C 8.970354 10.102084 10.183124 9.140832 7.877983 32 H 7.901964 8.349378 8.074881 7.306869 6.800031 33 H 9.095406 10.057608 10.110029 9.201433 8.145131 34 H 5.110565 6.003471 5.847811 4.729491 3.537611 35 H 6.800730 8.070149 8.398353 7.541225 6.166402 36 H 2.928712 4.249052 5.271933 5.285643 4.289511 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157953 3.408442 3.873296 39 H 3.873305 3.408762 2.157174 1.084754 2.148172 40 H 3.395887 3.872886 3.394234 2.143169 1.084234 41 H 8.253173 9.046721 8.670185 7.395968 6.411852 42 H 11.920638 12.917976 12.746557 11.537077 10.416433 43 H 11.053937 12.214228 12.317438 11.269093 10.005229 44 H 7.092558 8.250074 8.560368 7.781450 6.545152 45 H 5.418957 6.519365 6.815957 6.094628 4.903536 46 H 6.435292 7.421499 7.300183 6.144101 4.914713 47 H 6.773069 7.928174 8.083022 7.119443 5.808717 48 H 7.826871 8.928790 8.928319 7.816188 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826806 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395915 2.380307 2.723563 2.395385 1.384899 32 H 5.632350 5.619126 6.445072 7.211815 7.222881 33 H 3.133962 3.638459 4.047256 4.051575 3.593604 34 H 3.193906 3.608861 4.993664 5.875490 5.632471 35 H 2.760412 4.038208 4.995286 5.051053 4.097993 36 H 7.295014 8.309026 9.596138 10.023516 9.207202 37 H 8.337173 9.144798 10.514340 11.160459 10.517351 38 H 10.054488 10.633236 12.018585 12.848756 12.383744 39 H 8.143534 8.179324 9.463123 10.596752 10.577016 40 H 5.888149 6.118074 7.457760 8.466643 8.308296 41 H 2.146578 1.082843 2.148347 3.405035 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736123 3.983706 4.921155 4.976789 4.043472 45 H 3.459559 4.486998 5.711448 6.133491 5.428806 46 H 3.321162 3.652278 4.735098 5.441106 5.223923 47 H 4.005068 4.724222 5.637667 5.959449 5.405799 48 H 2.663180 3.187433 3.925587 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483078 0.000000 33 H 3.099056 4.160671 0.000000 34 H 4.432177 4.992587 4.943483 0.000000 35 H 2.826884 7.117657 4.779485 3.483025 0.000000 36 H 7.847485 8.722830 8.547661 5.226740 5.203743 37 H 9.140210 8.363562 9.278183 5.640283 6.814234 38 H 11.037438 9.107700 10.902309 7.027921 8.939597 39 H 9.436741 7.355991 9.471108 5.015991 8.079455 40 H 7.118487 6.432109 7.550323 2.749119 5.623593 41 H 3.368667 5.273154 4.193622 3.168533 4.519164 42 H 3.389583 7.994746 4.818595 6.929465 6.058258 43 H 2.135477 8.013873 4.107976 6.553553 4.569801 44 H 2.800643 5.152357 2.688978 3.638212 2.564082 45 H 4.101925 4.590913 3.792122 2.551071 3.022423 46 H 4.247329 7.394396 6.229636 2.649471 3.061933 47 H 4.426932 8.580159 6.823562 3.884176 2.514481 48 H 3.065670 7.872790 5.720533 3.745646 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306869 0.000000 38 H 4.709213 2.457822 0.000000 39 H 6.300248 4.958166 4.303583 0.000000 40 H 4.761543 4.298865 4.957517 2.473737 0.000000 41 H 8.207775 8.808556 10.093123 7.332184 5.429193 42 H 11.086561 12.243672 13.920538 11.572745 9.485730 43 H 9.717751 11.163449 13.134125 11.540356 9.228549 44 H 6.028967 7.106438 9.059737 8.294975 6.099201 45 H 4.822904 5.523234 7.340154 6.664991 4.587939 46 H 5.806160 6.871096 8.446842 6.371387 4.035785 47 H 5.371786 6.958774 8.857352 7.538839 5.152512 48 H 6.700825 8.106803 9.918428 8.081789 5.696704 41 42 43 44 45 41 H 0.000000 42 H 4.290077 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469427 5.976514 4.522262 0.000000 45 H 4.562973 7.192361 6.079096 1.773113 0.000000 46 H 3.491170 6.396889 6.059439 4.762526 4.399946 47 H 4.892507 6.874094 5.986095 4.910844 4.820450 48 H 3.549988 5.132955 4.547081 4.414827 4.733941 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307191 0.0724262 0.0656040 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9921102007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000043 0.000003 -0.000010 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2808. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1615 1399. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000311 -0.000000172 -0.000000572 2 9 0.000000187 0.000000416 0.000000191 3 9 0.000000581 0.000001027 0.000000211 4 8 -0.000000077 0.000000013 0.000000615 5 7 0.000000367 0.000000158 -0.000000093 6 7 -0.000000443 0.000000297 0.000000897 7 7 0.000000031 0.000000449 0.000001005 8 7 -0.000000403 -0.000000129 -0.000000098 9 7 -0.000000306 -0.000001069 -0.000000518 10 6 0.000000047 -0.000000323 0.000000641 11 6 -0.000000373 0.000000029 0.000001050 12 6 -0.000000345 -0.000000170 0.000000541 13 6 -0.000000192 0.000000437 -0.000000330 14 6 0.000000151 0.000000427 -0.000000146 15 6 0.000000370 0.000000284 -0.000000500 16 6 0.000000666 -0.000000320 -0.000000148 17 6 -0.000000003 -0.000000707 -0.000000170 18 6 -0.000000049 -0.000000397 -0.000000728 19 6 -0.000000444 -0.000001051 -0.000000413 20 6 -0.000000160 -0.000000661 -0.000000258 21 6 -0.000000297 -0.000000865 -0.000000653 22 6 -0.000000136 -0.000001092 -0.000000443 23 6 -0.000000289 -0.000000781 -0.000000569 24 6 -0.000000063 -0.000000672 -0.000000157 25 6 -0.000000415 -0.000000299 -0.000000386 26 6 0.000000115 0.000000483 0.000000183 27 6 0.000000229 0.000000717 0.000000094 28 6 0.000000117 0.000000856 0.000000682 29 6 0.000000328 0.000001008 0.000000246 30 6 0.000000330 0.000000843 0.000000165 31 6 0.000000320 0.000000491 0.000000560 32 1 -0.000000122 0.000000012 0.000000883 33 1 0.000000048 0.000000340 0.000000727 34 1 0.000000086 0.000000074 -0.000000335 35 1 0.000000091 0.000000102 -0.000000136 36 1 -0.000000185 -0.000000666 -0.000000528 37 1 -0.000000348 -0.000000964 -0.000000467 38 1 -0.000000362 -0.000001199 -0.000000534 39 1 -0.000000199 -0.000000462 -0.000000388 40 1 -0.000000125 -0.000000203 -0.000000370 41 1 0.000000248 0.000000634 0.000000021 42 1 0.000000395 0.000001192 0.000000422 43 1 0.000000298 0.000000889 0.000000387 44 1 0.000000114 0.000000136 0.000000359 45 1 0.000000061 -0.000000128 0.000000294 46 1 0.000000115 0.000000285 -0.000000455 47 1 0.000000099 0.000000216 -0.000000515 48 1 0.000000249 0.000000515 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001199 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000089 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= -1.13D-10 DEPred=-1.54D-10 R= 7.36D-01 Trust test= 7.36D-01 RLast= 1.22D-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 --- 0.00211 0.00307 0.00326 0.00415 0.00751 Eigenvalues --- 0.00949 0.01017 0.01310 0.01425 0.01628 Eigenvalues --- 0.01802 0.01880 0.02047 0.02075 0.02078 Eigenvalues --- 0.02139 0.02146 0.02177 0.02183 0.02186 Eigenvalues --- 0.02195 0.02211 0.02218 0.02219 0.02236 Eigenvalues --- 0.02243 0.02261 0.02267 0.02289 0.02408 Eigenvalues --- 0.02441 0.02498 0.03135 0.04527 0.04688 Eigenvalues --- 0.04829 0.05131 0.05450 0.05549 0.05609 Eigenvalues --- 0.05674 0.05791 0.05982 0.06634 0.07099 Eigenvalues --- 0.07363 0.08480 0.08637 0.09673 0.12686 Eigenvalues --- 0.15210 0.15304 0.15710 0.15865 0.15940 Eigenvalues --- 0.15997 0.16000 0.16003 0.16003 0.16010 Eigenvalues --- 0.16015 0.16037 0.16172 0.16796 0.18260 Eigenvalues --- 0.19069 0.19555 0.20614 0.21909 0.22155 Eigenvalues --- 0.22187 0.22900 0.22953 0.23364 0.23800 Eigenvalues --- 0.24078 0.24413 0.24625 0.24960 0.24987 Eigenvalues --- 0.25042 0.25288 0.25463 0.25843 0.26534 Eigenvalues --- 0.27337 0.27473 0.29333 0.29734 0.30834 Eigenvalues --- 0.32097 0.33670 0.34224 0.34457 0.34526 Eigenvalues --- 0.34552 0.34599 0.34750 0.34812 0.35327 Eigenvalues --- 0.35419 0.35454 0.35477 0.35484 0.35502 Eigenvalues --- 0.35665 0.35842 0.35964 0.36336 0.36493 Eigenvalues --- 0.39626 0.40328 0.41058 0.41782 0.42402 Eigenvalues --- 0.42992 0.43545 0.45399 0.45558 0.46617 Eigenvalues --- 0.46808 0.46933 0.47043 0.47628 0.47698 Eigenvalues --- 0.48022 0.48159 0.50600 0.51416 0.52112 Eigenvalues --- 0.52502 0.54020 0.54519 0.56457 0.59564 Eigenvalues --- 0.62896 0.67761 1.26463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-8.98603488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11131892D-03 Quartic linear search produced a step of -0.16950. Iteration 1 RMS(Cart)= 0.00003087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 -0.00000 0.00000 -0.00000 3.27973 R2 3.23813 0.00000 -0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 -0.00000 0.00000 0.00000 2.53578 R5 2.64832 0.00000 -0.00000 0.00000 0.00000 2.64832 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 -0.00000 0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 -0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 -0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 -0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 -0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 -0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 -0.00000 -0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95571 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 -0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 -0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 -0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 -0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 -0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 -0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 -0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 -0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 -0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 -0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-8.761295D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963367 7.974715 6.690772 2 9 0 -2.005715 10.809885 2.800680 3 9 0 2.376881 9.376336 -0.045206 4 8 0 1.082204 8.429166 4.468251 5 7 0 1.113722 11.197472 5.094416 6 7 0 2.110719 10.925716 5.960582 7 7 0 2.709682 12.600559 4.564296 8 7 0 -0.487485 7.381430 6.489834 9 7 0 3.762023 4.214146 11.976199 10 6 0 3.041268 11.791818 5.602531 11 6 0 1.488470 12.192831 4.270728 12 6 0 -0.111227 10.433403 5.111892 13 6 0 -0.056027 9.193834 4.178894 14 6 0 -1.351085 8.339123 4.375559 15 6 0 -1.359634 7.114140 3.454098 16 6 0 -1.472870 7.892061 5.805478 17 6 0 -2.183141 7.278362 8.048190 18 6 0 -0.863337 7.033947 7.768633 19 6 0 2.979136 4.695355 11.264634 20 6 0 0.124099 6.441116 8.680368 21 6 0 -0.114200 6.366067 10.060063 22 6 0 0.815943 5.792503 10.910344 23 6 0 2.015208 5.286081 10.390441 24 6 0 2.268745 5.363337 9.014989 25 6 0 1.329053 5.936232 8.173051 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179771 9.297353 1.971190 28 6 0 1.290966 9.730385 0.659121 29 6 0 0.322969 10.513892 0.051128 30 6 0 -0.795763 10.871915 0.795762 31 6 0 -0.904816 10.438421 2.106539 32 1 0 3.992235 11.844995 6.115388 33 1 0 0.847763 12.585370 3.493305 34 1 0 0.913498 7.994722 5.326206 35 1 0 -2.211899 8.970716 4.138448 36 1 0 -2.733196 7.070705 8.954786 37 1 0 -1.027615 6.774941 10.479589 38 1 0 0.624846 5.741197 11.976795 39 1 0 3.197462 4.972081 8.613623 40 1 0 1.520236 5.990371 7.107180 41 1 0 1.956272 8.687227 2.415420 42 1 0 0.444779 10.833858 -0.977532 43 1 0 -1.585667 11.482742 0.372728 44 1 0 -0.939447 11.086319 4.830990 45 1 0 -0.257536 10.108602 6.143622 46 1 0 -0.475107 6.499516 3.636295 47 1 0 -2.250836 6.507575 3.634422 48 1 0 -1.360420 7.421569 2.405479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907964 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638186 4.240739 4.790054 0.000000 5 N 5.436651 3.891316 5.597125 2.838414 0.000000 6 N 5.915060 5.190707 6.208132 3.085071 1.348369 7 N 7.622586 5.343391 5.635058 4.478664 2.190152 8 N 2.553890 5.260151 7.408845 2.765587 4.367291 9 N 9.343901 12.687030 13.156025 9.017599 10.155751 10 C 7.197929 5.855476 6.178422 4.053635 2.080111 11 C 6.593024 4.035209 5.229647 3.790678 1.345227 12 C 4.083223 3.012063 5.822691 2.419819 1.443817 13 C 4.030931 2.883120 4.878050 1.401433 2.494205 14 C 2.844725 3.002241 5.875091 2.436719 3.842159 15 C 3.713301 3.808268 5.596802 2.953027 5.047943 16 C 1.735557 4.222136 7.159200 2.933439 4.256972 17 C 1.713547 6.327677 9.523568 4.980240 5.912149 18 C 2.541054 6.343761 8.777350 4.077289 5.328709 19 C 8.184604 11.570425 12.255071 7.983139 9.155811 20 C 3.980310 7.628433 9.477668 4.755233 6.038322 21 C 4.696554 8.719174 10.834374 6.079154 7.036186 22 C 6.070422 9.944976 11.632044 6.965877 7.945274 23 C 6.760363 10.211989 11.214442 6.769180 7.987809 24 C 6.292557 9.303416 9.909742 5.610705 7.123349 25 C 4.977693 7.983454 8.970618 4.472269 6.099590 26 C 5.258507 2.373359 3.623314 2.355570 3.015540 27 C 6.417898 3.622585 2.346308 2.645484 3.656412 28 C 7.586998 4.076727 1.341878 4.030660 4.674997 29 C 7.831494 3.615303 2.349865 4.943026 5.150468 30 C 6.916894 2.342547 3.606890 4.793846 4.714928 31 C 5.596666 1.353438 4.065411 3.682804 3.684842 32 H 7.980635 6.930668 6.830561 4.780087 3.122100 33 H 6.782820 3.431387 5.015691 4.275455 2.135545 34 H 4.110051 4.777576 5.736062 0.976365 3.217362 35 H 2.840965 2.283567 6.222892 3.354574 4.114860 36 H 2.448668 7.237661 10.603239 6.044145 6.836041 37 H 4.420602 8.729439 11.363501 6.582095 7.290007 38 H 6.768007 10.807986 12.681182 7.988278 8.796424 39 H 7.118214 9.743886 9.749160 5.797400 7.448642 40 H 4.920743 7.362472 7.959599 3.619881 5.597354 41 H 6.556612 4.511258 2.589683 2.246043 3.766727 42 H 8.865272 4.503374 2.593573 5.987104 6.119497 43 H 7.356765 2.554237 4.507039 5.763261 5.446321 44 H 4.151761 2.309871 6.139980 3.358439 2.072982 45 H 3.489179 3.837081 6.765941 2.724386 2.041279 46 H 4.206837 4.649763 5.473881 2.615515 5.169263 47 H 3.464315 4.389200 6.571545 3.936615 5.953735 48 H 4.608595 3.471783 4.877949 3.352118 5.254446 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426369 6.416298 0.000000 9 N 9.162949 11.241692 7.628250 0.000000 10 C 1.320702 1.357182 5.717598 9.927952 0.000000 11 C 2.201904 1.320524 5.654945 11.322665 2.084632 12 C 2.428929 3.599160 3.369694 10.039918 3.467599 13 C 3.296759 4.404936 2.968401 10.008634 4.285966 14 C 4.602918 5.889422 2.476518 10.046345 5.720081 15 C 5.731834 6.920452 3.169823 10.357004 6.772324 16 C 4.697791 6.419052 1.303868 8.888699 5.968814 17 C 6.008206 8.025149 2.305287 7.756523 7.324410 18 C 5.221105 7.349926 1.377439 6.859216 6.524973 19 C 8.228276 10.366262 6.483145 1.162239 9.078714 20 C 5.608524 7.846402 2.461030 5.390397 6.827369 21 C 6.522761 8.777622 3.730528 4.829850 7.698399 22 C 7.247515 9.497799 4.874887 3.508083 8.313647 23 C 7.172047 9.376985 5.086127 2.591339 8.142573 24 C 6.347791 8.507672 4.248048 3.509883 7.318950 25 C 5.513708 7.703408 2.867337 4.832066 6.620207 26 C 4.032524 4.368325 4.425234 11.345277 4.659878 27 C 4.408342 4.469451 5.183498 11.515521 4.782694 28 C 5.496026 5.049856 6.532816 12.830092 5.634746 29 C 6.187673 5.515366 7.205976 13.918377 6.311919 30 C 5.926711 5.429383 6.685879 13.787729 6.218847 31 C 4.917780 4.876475 5.360283 12.567067 5.442906 32 H 2.099795 2.149816 6.334944 9.624549 1.081753 33 H 3.230629 2.148021 6.151672 12.269058 3.144841 34 H 3.229009 5.002051 1.921695 8.162675 4.361387 35 H 5.082050 6.130177 3.320911 10.942717 6.139864 36 H 6.876765 8.915190 3.348994 7.712116 8.177467 37 H 6.891989 9.104719 4.071574 5.633662 8.093859 38 H 8.079721 10.312251 5.833900 3.489093 9.114842 39 H 6.607980 8.650355 4.888177 3.492866 7.456532 40 H 5.101077 7.181617 2.519346 5.646940 6.183388 41 H 4.195576 4.527633 4.927262 10.708767 4.579670 42 H 7.135911 6.242025 8.279488 14.920584 7.138395 43 H 6.722921 6.104816 7.446190 14.699347 6.989628 44 H 3.256576 3.959822 4.084389 10.971991 4.115713 45 H 2.511934 4.184316 2.758661 9.215228 3.742740 46 H 5.628504 6.944552 2.986739 9.629651 6.651274 47 H 6.629793 7.911754 3.467911 10.535631 7.733242 48 H 6.080018 6.931678 4.176791 11.319261 6.978186 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374595 1.552438 0.000000 14 C 4.788019 2.542724 1.564092 0.000000 15 C 5.879768 3.914627 2.559266 1.532888 0.000000 16 C 5.442574 2.965393 2.519490 1.503118 2.479308 17 C 7.204300 4.782150 4.813013 3.912257 4.670205 18 C 6.661863 4.379526 4.266508 3.668016 4.343726 19 C 10.360934 8.962800 8.925034 8.915561 9.256345 20 C 7.374867 5.359829 5.279505 4.930516 5.474333 21 C 8.368759 6.405282 6.525932 6.142998 6.763837 22 C 9.246674 7.484628 7.592220 7.340620 7.878799 23 C 9.242918 7.673313 7.625212 7.538687 7.927434 24 C 8.352175 6.826713 6.592806 6.594148 6.866874 25 C 7.375538 5.627579 5.337012 5.232396 5.557429 26 C 3.298161 2.514032 1.523567 2.534569 2.995632 27 C 3.710385 3.580683 2.532167 3.620004 3.662514 28 C 4.375654 4.720969 3.806715 4.767384 4.656427 29 C 4.688523 5.079993 4.350247 5.121795 5.096045 30 C 4.363247 4.392022 3.848214 4.420222 4.637410 31 C 3.672804 3.108368 2.562050 3.123245 3.615746 32 H 3.129314 4.453987 5.212206 6.623384 7.622726 33 H 1.081193 2.858399 3.576226 4.862501 5.899872 34 H 4.366777 2.653895 1.922022 2.480056 3.073652 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123979 5.740236 5.872313 4.948580 5.669756 37 H 8.615925 6.560205 6.818635 6.309555 7.041507 38 H 10.087264 8.347785 8.555206 8.272383 8.857737 39 H 8.597710 7.282553 6.933628 7.070179 7.209454 40 H 6.820335 5.136476 4.617536 4.606829 4.785553 41 H 3.993778 3.820294 2.723204 3.860303 3.814275 42 H 5.520900 6.127853 5.434079 6.172877 6.060656 43 H 5.014873 5.072943 4.697425 5.095097 5.350758 44 H 2.726361 1.091399 2.187958 2.814951 4.224996 45 H 3.301556 1.091499 2.176594 2.730010 4.173124 46 H 6.055739 4.217258 2.780178 2.167488 1.092404 47 H 6.834429 4.708818 3.511356 2.171037 1.093013 48 H 5.861763 4.237487 2.826193 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608066 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228161 0.000000 21 C 4.719760 3.026621 2.501583 3.716315 1.402132 22 C 5.975490 4.403886 3.772468 2.451256 2.423250 23 C 6.322951 5.203985 4.267896 1.429100 2.799062 24 C 5.540315 4.941792 3.762217 2.451888 2.423444 25 C 4.157095 3.761969 2.484976 3.717585 1.401496 26 C 3.860786 6.241046 5.752083 10.290045 6.760423 27 C 4.869611 7.232941 6.550393 10.525408 7.367877 28 C 6.123986 8.525267 7.902972 11.860790 8.747644 29 C 6.573552 8.983443 8.548522 12.909427 9.544153 30 C 5.868156 8.211951 7.959617 12.727806 9.090937 31 C 4.526454 6.850059 6.606927 11.486453 7.762239 32 H 6.751971 7.919920 7.032495 8.868960 7.123448 33 H 5.723516 7.622184 7.212808 11.277794 8.073486 34 H 2.436184 4.184679 3.169493 7.100536 3.779848 35 H 2.118643 4.260396 4.329889 9.798371 5.699544 36 H 3.490157 1.080555 2.214652 6.603667 2.938677 37 H 4.826337 2.738681 2.728251 4.582033 2.162193 38 H 6.863803 5.067703 4.646990 2.672758 3.406914 39 H 6.182553 5.881287 4.631996 2.674342 3.407062 40 H 3.777504 4.032297 2.684770 4.592372 2.151114 41 H 4.887106 7.130761 6.272195 9.761654 6.903003 42 H 7.638113 10.050431 9.625274 13.927484 10.614803 43 H 6.513101 8.771915 8.661002 13.621294 9.867025 44 H 3.381930 5.137867 5.005722 9.878840 6.125908 45 H 2.550379 3.917345 3.530038 8.124288 4.475621 46 H 2.764067 4.794663 4.184801 8.566116 5.079875 47 H 2.689891 4.481076 4.392484 9.426393 5.577303 48 H 3.434239 5.704171 5.400071 10.234677 6.522218 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401785 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033787 9.075270 9.029451 7.920549 6.709395 27 C 8.700383 9.608581 9.363335 8.141097 7.055671 28 C 10.083195 10.991821 10.722637 9.478802 8.417611 29 C 10.843171 11.851461 11.708760 10.519747 9.377249 30 C 10.324459 11.432532 11.452552 10.358153 9.126894 31 C 8.970378 10.102106 10.183132 9.140824 7.877972 32 H 7.902020 8.349436 8.074903 7.306846 6.799999 33 H 9.095461 10.057660 10.110046 9.201410 8.145103 34 H 5.110585 6.003490 5.847818 4.729483 3.537597 35 H 6.800740 8.070158 8.398356 7.541221 6.166397 36 H 2.928701 4.249047 5.271938 5.285654 4.289522 37 H 1.085130 2.132942 3.388720 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253194 9.046741 8.670192 7.395959 6.411840 42 H 11.920659 12.917996 12.746563 11.537068 10.416421 43 H 11.053960 12.214250 12.317446 11.269085 10.005218 44 H 7.092602 8.250116 8.560387 7.781444 6.545139 45 H 5.419006 6.519411 6.815978 6.094620 4.903521 46 H 6.435282 7.421487 7.300176 6.144101 4.914716 47 H 6.773042 7.928146 8.083005 7.119438 5.808716 48 H 7.826864 8.928782 8.928314 7.816187 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826806 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632363 5.619147 6.445097 7.211837 7.222897 33 H 3.133936 3.638422 4.047217 4.051544 3.593583 34 H 3.193906 3.608861 4.993664 5.875490 5.632471 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295012 8.309025 9.596137 10.023514 9.207199 37 H 8.337211 9.144833 10.514374 11.160494 10.517388 38 H 10.054519 10.633265 12.018614 12.848786 12.383776 39 H 8.143512 8.179301 9.463100 10.596730 10.576995 40 H 5.888118 6.118042 7.457729 8.466615 8.308268 41 H 2.146578 1.082843 2.148347 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983709 4.921157 4.976791 4.043474 45 H 3.459559 4.486999 5.711449 6.133492 5.428806 46 H 3.321158 3.652272 4.735092 5.441100 5.223918 47 H 4.005068 4.724221 5.637666 5.959450 5.405801 48 H 2.663183 3.187435 3.925588 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483089 0.000000 33 H 3.099039 4.160671 0.000000 34 H 4.432176 4.992598 4.943470 0.000000 35 H 2.826885 7.117658 4.779484 3.483021 0.000000 36 H 7.847482 8.722812 8.547666 5.226737 5.203740 37 H 9.140248 8.363647 9.278270 5.640314 6.814252 38 H 11.037470 9.107785 10.902385 7.027947 8.939609 39 H 9.436721 7.355935 9.471056 5.015970 8.079446 40 H 7.118458 6.432033 7.550253 2.749077 5.623581 41 H 3.368667 5.273178 4.193584 3.168536 4.519164 42 H 3.389583 7.994771 4.818565 6.929466 6.058257 43 H 2.135477 8.013886 4.107964 6.553552 4.569801 44 H 2.800644 5.152355 2.688992 3.638215 2.564084 45 H 4.101925 4.590906 3.792129 2.551074 3.022424 46 H 4.247326 7.394403 6.229611 2.649465 3.061933 47 H 4.426934 8.580162 6.823549 3.884166 2.514482 48 H 3.065671 7.872804 5.720514 3.745644 2.475491 36 37 38 39 40 36 H 0.000000 37 H 2.306839 0.000000 38 H 4.709201 2.457820 0.000000 39 H 6.300263 4.958166 4.303582 0.000000 40 H 4.761560 4.298865 4.957516 2.473736 0.000000 41 H 8.207776 8.808590 10.093151 7.332161 5.429160 42 H 11.086559 12.243707 13.920568 11.572724 9.485702 43 H 9.717748 11.163487 13.134157 11.540336 9.228522 44 H 6.028962 7.106505 9.059794 8.294951 6.099161 45 H 4.822900 5.523308 7.340214 6.664966 4.587892 46 H 5.806167 6.871084 8.446827 6.371390 4.035798 47 H 5.371784 6.958740 8.857317 7.538841 5.152527 48 H 6.700825 8.106796 9.918419 8.081789 5.696709 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469431 5.976516 4.522262 0.000000 45 H 4.562976 7.192362 6.079096 1.773114 0.000000 46 H 3.491164 6.396883 6.059435 4.762527 4.399946 47 H 4.892506 6.874095 5.986099 4.910846 4.820448 48 H 3.549991 5.132954 4.547080 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307194 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918821720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000056 -0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2139 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1615 1399. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000254 -0.000000277 -0.000000452 2 9 0.000000110 0.000000422 0.000000209 3 9 0.000000456 0.000001046 0.000000262 4 8 0.000000145 0.000000254 -0.000000217 5 7 0.000000116 -0.000000004 0.000000201 6 7 -0.000000145 0.000000145 0.000000748 7 7 -0.000000051 0.000000307 0.000001032 8 7 -0.000000236 -0.000000061 -0.000000224 9 7 -0.000000382 -0.000001052 -0.000000542 10 6 0.000000011 -0.000000116 0.000000672 11 6 -0.000000186 0.000000295 0.000001026 12 6 -0.000000137 -0.000000091 0.000000339 13 6 -0.000000180 0.000000368 0.000000009 14 6 0.000000179 0.000000263 -0.000000220 15 6 0.000000201 0.000000251 -0.000000396 16 6 0.000000336 -0.000000234 -0.000000193 17 6 -0.000000133 -0.000000603 -0.000000452 18 6 -0.000000028 -0.000000497 -0.000000384 19 6 -0.000000301 -0.000001072 -0.000000413 20 6 -0.000000163 -0.000000605 -0.000000331 21 6 -0.000000249 -0.000000825 -0.000000556 22 6 -0.000000194 -0.000001016 -0.000000528 23 6 -0.000000390 -0.000000761 -0.000000547 24 6 -0.000000231 -0.000000607 -0.000000344 25 6 -0.000000212 -0.000000499 -0.000000321 26 6 0.000000199 0.000000374 0.000000279 27 6 0.000000272 0.000000654 0.000000160 28 6 0.000000194 0.000000936 0.000000462 29 6 0.000000394 0.000000976 0.000000315 30 6 0.000000338 0.000000819 0.000000236 31 6 0.000000173 0.000000629 0.000000338 32 1 -0.000000141 -0.000000009 0.000000859 33 1 0.000000044 0.000000343 0.000000730 34 1 -0.000000010 -0.000000061 0.000000184 35 1 0.000000074 0.000000163 -0.000000079 36 1 -0.000000198 -0.000000720 -0.000000475 37 1 -0.000000338 -0.000000922 -0.000000425 38 1 -0.000000379 -0.000001173 -0.000000498 39 1 -0.000000176 -0.000000492 -0.000000397 40 1 -0.000000086 -0.000000255 -0.000000399 41 1 0.000000261 0.000000589 0.000000131 42 1 0.000000418 0.000001165 0.000000458 43 1 0.000000298 0.000000870 0.000000417 44 1 0.000000008 0.000000106 0.000000313 45 1 -0.000000037 -0.000000105 0.000000307 46 1 0.000000177 0.000000296 -0.000000415 47 1 0.000000155 0.000000245 -0.000000584 48 1 0.000000278 0.000000539 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001173 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000053 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 DE= -3.27D-11 DEPred=-8.76D-12 R= 3.74D+00 Trust test= 3.74D+00 RLast= 1.30D-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 --- 0.00219 0.00303 0.00325 0.00403 0.00753 Eigenvalues --- 0.00951 0.01018 0.01315 0.01374 0.01628 Eigenvalues --- 0.01802 0.01882 0.02048 0.02075 0.02078 Eigenvalues --- 0.02139 0.02147 0.02174 0.02183 0.02185 Eigenvalues --- 0.02196 0.02210 0.02218 0.02219 0.02236 Eigenvalues --- 0.02243 0.02262 0.02267 0.02289 0.02412 Eigenvalues --- 0.02437 0.02498 0.03138 0.04547 0.04681 Eigenvalues --- 0.04833 0.05110 0.05442 0.05554 0.05611 Eigenvalues --- 0.05783 0.05855 0.05975 0.06645 0.07112 Eigenvalues --- 0.07436 0.08471 0.08677 0.09701 0.12685 Eigenvalues --- 0.15165 0.15294 0.15689 0.15848 0.15940 Eigenvalues --- 0.15998 0.16001 0.16003 0.16003 0.16011 Eigenvalues --- 0.16018 0.16039 0.16158 0.16801 0.18170 Eigenvalues --- 0.19055 0.19371 0.20525 0.21824 0.22128 Eigenvalues --- 0.22241 0.22919 0.22975 0.23367 0.23805 Eigenvalues --- 0.24061 0.24418 0.24624 0.24957 0.24988 Eigenvalues --- 0.25048 0.25263 0.25475 0.25802 0.26582 Eigenvalues --- 0.27326 0.27486 0.29312 0.29751 0.30867 Eigenvalues --- 0.32111 0.33600 0.34244 0.34462 0.34527 Eigenvalues --- 0.34565 0.34600 0.34748 0.34804 0.35328 Eigenvalues --- 0.35419 0.35454 0.35468 0.35484 0.35502 Eigenvalues --- 0.35670 0.35845 0.35965 0.36338 0.36492 Eigenvalues --- 0.39615 0.40323 0.41067 0.41777 0.42404 Eigenvalues --- 0.42987 0.43607 0.45397 0.45589 0.46663 Eigenvalues --- 0.46769 0.46923 0.47012 0.47547 0.47701 Eigenvalues --- 0.48022 0.48162 0.50372 0.51460 0.52330 Eigenvalues --- 0.52509 0.54075 0.54488 0.56409 0.59584 Eigenvalues --- 0.63044 0.67705 1.26502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.12282924D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19348474D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64832 0.00000 0.00000 -0.00000 -0.00000 2.64832 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 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0.00000 3.14116 D85 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D103 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3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.642506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974692 6.690761 2 9 0 -2.005712 10.809887 2.800684 3 9 0 2.376886 9.376348 -0.045202 4 8 0 1.082204 8.429155 4.468246 5 7 0 1.113722 11.197465 5.094418 6 7 0 2.110730 10.925701 5.960569 7 7 0 2.709664 12.600575 4.564307 8 7 0 -0.487484 7.381424 6.489829 9 7 0 3.762024 4.214164 11.976208 10 6 0 3.041269 11.791816 5.602522 11 6 0 1.488451 12.192843 4.270746 12 6 0 -0.111225 10.433392 5.111897 13 6 0 -0.056026 9.193826 4.178893 14 6 0 -1.351085 8.339117 4.375554 15 6 0 -1.359635 7.114137 3.454088 16 6 0 -1.472871 7.892049 5.805471 17 6 0 -2.183144 7.278343 8.048180 18 6 0 -0.863338 7.033938 7.768627 19 6 0 2.979135 4.695368 11.264641 20 6 0 0.124100 6.441114 8.680366 21 6 0 -0.114183 6.366108 10.060065 22 6 0 0.815960 5.792550 10.910350 23 6 0 2.015208 5.286089 10.390444 24 6 0 2.268728 5.363303 9.014987 25 6 0 1.329037 5.936194 8.173046 26 6 0 0.063086 9.648904 2.729765 27 6 0 1.179773 9.297357 1.971191 28 6 0 1.290971 9.730395 0.659125 29 6 0 0.322976 10.513906 0.051134 30 6 0 -0.795758 10.871926 0.795769 31 6 0 -0.904813 10.438426 2.106544 32 1 0 3.992242 11.844989 6.115369 33 1 0 0.847732 12.585392 3.493338 34 1 0 0.913500 7.994712 5.326201 35 1 0 -2.211899 8.970711 4.138445 36 1 0 -2.733200 7.070679 8.954775 37 1 0 -1.027584 6.775014 10.479591 38 1 0 0.624877 5.741277 11.976805 39 1 0 3.197432 4.972018 8.613619 40 1 0 1.520207 5.990301 7.107171 41 1 0 1.956275 8.687228 2.415419 42 1 0 0.444787 10.833876 -0.977524 43 1 0 -1.585661 11.482755 0.372737 44 1 0 -0.939448 11.086306 4.831002 45 1 0 -0.257528 10.108586 6.143627 46 1 0 -0.475112 6.499509 3.636286 47 1 0 -2.250840 6.507575 3.634406 48 1 0 -1.360416 7.421570 2.405470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240740 4.790051 0.000000 5 N 5.436659 3.891311 5.597120 2.838419 0.000000 6 N 5.915078 5.190701 6.208109 3.085067 1.348369 7 N 7.622593 5.343379 5.635065 4.478682 2.190152 8 N 2.553890 5.260149 7.408845 2.765586 4.367288 9 N 9.343900 12.687024 13.156028 9.017599 10.155739 10 C 7.197944 5.855467 6.178404 4.053641 2.080111 11 C 6.593026 4.035199 5.229663 3.790698 1.345227 12 C 4.083228 3.012065 5.822690 2.419819 1.443817 13 C 4.030933 2.883121 4.878049 1.401433 2.494206 14 C 2.844724 3.002242 5.875092 2.436718 3.842160 15 C 3.713297 3.808270 5.596805 2.953027 5.047944 16 C 1.735557 4.222137 7.159201 2.933439 4.256975 17 C 1.713547 6.327677 9.523568 4.980241 5.912153 18 C 2.541054 6.343758 8.777350 4.077289 5.328707 19 C 8.184603 11.570420 12.255074 7.983139 9.155800 20 C 3.980310 7.628429 9.477668 4.755232 6.038315 21 C 4.696555 8.719155 10.834362 6.079140 7.036150 22 C 6.070422 9.944958 11.632035 6.965865 7.945240 23 C 6.760362 10.211983 11.214444 6.769180 7.987799 24 C 6.292555 9.303423 9.909756 5.610717 7.123367 25 C 4.977691 7.983464 8.970633 4.472284 6.099613 26 C 5.258509 2.373360 3.623314 2.355569 3.015537 27 C 6.417899 3.622586 2.346308 2.645482 3.656408 28 C 7.586999 4.076727 1.341878 4.030658 4.674991 29 C 7.831496 3.615303 2.349865 4.943024 5.150461 30 C 6.916895 2.342547 3.606890 4.793845 4.714920 31 C 5.596668 1.353438 4.065411 3.682803 3.684836 32 H 7.980654 6.930658 6.830534 4.780090 3.122100 33 H 6.782816 3.431375 5.015729 4.275480 2.135545 34 H 4.110055 4.777577 5.736061 0.976365 3.217365 35 H 2.840965 2.283569 6.222893 3.354573 4.114859 36 H 2.448669 7.237662 10.603239 6.044147 6.836046 37 H 4.420604 8.729407 11.363478 6.582072 7.289949 38 H 6.768008 10.807960 12.681165 7.988260 8.796374 39 H 7.118212 9.743903 9.749185 5.797423 7.448679 40 H 4.920739 7.362495 7.959627 3.619915 5.597406 41 H 6.556613 4.511258 2.589683 2.246041 3.766726 42 H 8.865273 4.503374 2.593573 5.987102 6.119490 43 H 7.356767 2.554236 4.507039 5.763260 5.446313 44 H 4.151760 2.309874 6.139984 3.358440 2.072981 45 H 3.489190 3.837087 6.765938 2.724384 2.041280 46 H 4.206830 4.649767 5.473889 2.615516 5.169268 47 H 3.464309 4.389199 6.571547 3.936616 5.953736 48 H 4.608593 3.471785 4.877948 3.352113 5.254444 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426369 6.416302 0.000000 9 N 9.162938 11.241692 7.628251 0.000000 10 C 1.320702 1.357182 5.717602 9.927949 0.000000 11 C 2.201904 1.320524 5.654946 11.322659 2.084632 12 C 2.428929 3.599160 3.369685 10.039901 3.467600 13 C 3.296755 4.404943 2.968398 10.008629 4.285966 14 C 4.602919 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920461 3.169829 10.357015 6.772326 16 C 4.697798 6.419058 1.303868 8.888699 5.968822 17 C 6.008220 8.025154 2.305287 7.756521 7.324423 18 C 5.221109 7.349929 1.377438 6.859215 6.524980 19 C 8.228266 10.366262 6.483145 1.162239 9.078712 20 C 5.608522 7.846403 2.461030 5.390397 6.827372 21 C 6.522730 8.777588 3.730523 4.829850 7.698368 22 C 7.247483 9.497767 4.874884 3.508083 8.313617 23 C 7.172039 9.376985 5.086127 2.591339 8.142572 24 C 6.347812 8.507708 4.248052 3.509883 7.318983 25 C 5.513736 7.703447 2.867343 4.832066 6.620244 26 C 4.032512 4.368327 4.425232 11.345274 4.659869 27 C 4.408324 4.469459 5.183497 11.515521 4.782683 28 C 5.496004 5.049858 6.532816 12.830092 5.634729 29 C 6.187653 5.515360 7.205976 13.918376 6.311900 30 C 5.926695 5.429372 6.685878 13.787726 6.218830 31 C 4.917768 4.876467 5.360282 12.567063 5.442893 32 H 2.099795 2.149816 6.334950 9.624549 1.081753 33 H 3.230629 2.148021 6.151671 12.269053 3.144841 34 H 3.229006 5.002065 1.921695 8.162673 4.361393 35 H 5.082051 6.130175 3.320910 10.942715 6.139863 36 H 6.876782 8.915196 3.348994 7.712111 8.177482 37 H 6.891937 9.104657 4.071565 5.633663 8.093804 38 H 8.079673 10.312198 5.833895 3.489092 9.114793 39 H 6.608021 8.650418 4.888183 3.492865 7.456590 40 H 5.101136 7.181691 2.519356 5.646940 6.183459 41 H 4.195558 4.527649 4.927261 10.708769 4.579662 42 H 7.135890 6.242018 8.279488 14.920584 7.138373 43 H 6.722907 6.104801 7.446189 14.699343 6.989610 44 H 3.256578 3.959817 4.084376 10.971970 4.115713 45 H 2.511939 4.184315 2.758650 9.215206 3.742742 46 H 5.628503 6.944568 2.986744 9.629663 6.651280 47 H 6.629794 7.911761 3.467921 10.535651 7.733246 48 H 6.080009 6.931682 4.176794 11.319270 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542724 1.564091 0.000000 15 C 5.879777 3.914627 2.559267 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204300 4.782148 4.813013 3.912256 4.670205 18 C 6.661861 4.379518 4.266504 3.668016 4.343730 19 C 10.360928 8.962784 8.925029 8.915562 9.256355 20 C 7.374862 5.359816 5.279500 4.930516 5.474341 21 C 8.368721 6.405246 6.525914 6.142993 6.763847 22 C 9.246639 7.484594 7.592203 7.340617 7.878811 23 C 9.242912 7.673298 7.625207 7.538688 7.927444 24 C 8.352202 6.826719 6.592814 6.594154 6.866880 25 C 7.375569 5.627590 5.337023 5.232402 5.557434 26 C 3.298169 2.514032 1.523567 2.534569 2.995633 27 C 3.710402 3.580682 2.532167 3.620004 3.662516 28 C 4.375667 4.720968 3.806715 4.767385 4.656429 29 C 4.688527 5.079993 4.350247 5.121796 5.096047 30 C 4.363244 4.392022 3.848214 4.420223 4.637412 31 C 3.672801 3.108369 2.562050 3.123246 3.615748 32 H 3.129313 4.453988 5.212205 6.623386 7.622727 33 H 1.081193 2.858398 3.576239 4.862506 5.899885 34 H 4.366790 2.653892 1.922022 2.480059 3.073656 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123979 5.740235 5.872313 4.948580 5.669756 37 H 8.615861 6.560151 6.818605 6.309544 7.041517 38 H 10.087210 8.347739 8.555183 8.272377 8.857750 39 H 8.597760 7.282573 6.933647 7.070189 7.209460 40 H 6.820399 5.136511 4.617564 4.606841 4.785552 41 H 3.993800 3.820293 2.723204 3.860303 3.814276 42 H 5.520903 6.127853 5.434079 6.172878 6.060658 43 H 5.014864 5.072944 4.697425 5.095098 5.350760 44 H 2.726354 1.091399 2.187957 2.814947 4.224994 45 H 3.301554 1.091499 2.176595 2.730013 4.173126 46 H 6.055756 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861770 4.237487 2.826191 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594517 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322951 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752081 10.290042 6.760420 27 C 4.869611 7.232941 6.550392 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983443 8.548521 12.909427 9.544151 30 C 5.868157 8.211952 7.959615 12.727803 9.090935 31 C 4.526454 6.850059 6.606924 11.486449 7.762235 32 H 6.751981 7.919938 7.032506 8.868961 7.123455 33 H 5.723516 7.622177 7.212802 11.277788 8.073479 34 H 2.436187 4.184682 3.169493 7.100534 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738689 2.728249 4.582034 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631996 2.674342 3.407062 40 H 3.777510 4.032290 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761656 6.903003 42 H 7.638113 10.050431 9.625273 13.927484 10.614802 43 H 6.513101 8.771915 8.661000 13.621290 9.867022 44 H 3.381923 5.137859 5.005708 9.878820 6.125891 45 H 2.550381 3.917345 3.530027 8.124266 4.475604 46 H 2.764065 4.794661 4.184803 8.566128 5.079882 47 H 2.689893 4.481079 4.392494 9.426411 5.577317 48 H 3.434239 5.704172 5.400074 10.234686 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033770 9.075255 9.029448 7.920559 6.709407 27 C 8.700369 9.608569 9.363334 8.141110 7.055685 28 C 10.083182 10.991809 10.722637 9.478815 8.417625 29 C 10.843156 11.851447 11.708759 10.519759 9.377262 30 C 10.324443 11.432517 11.452549 10.358164 9.126906 31 C 8.970361 10.102090 10.183128 9.140833 7.877983 32 H 7.901994 8.349409 8.074906 7.306884 6.800041 33 H 9.095421 10.057624 10.110040 9.201436 8.145131 34 H 5.110573 6.003478 5.847816 4.729493 3.537611 35 H 6.800731 8.070151 8.398354 7.541225 6.166402 36 H 2.928708 4.249050 5.271934 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253182 9.046731 8.670193 7.395973 6.411855 42 H 11.920644 12.917983 12.746562 11.537080 10.416434 43 H 11.053943 12.214234 12.317442 11.269095 10.005229 44 H 7.092561 8.250077 8.560368 7.781445 6.545145 45 H 5.418965 6.519371 6.815956 6.094620 4.903527 46 H 6.435293 7.421500 7.300187 6.144107 4.914719 47 H 6.773065 7.928171 8.083022 7.119446 5.808721 48 H 7.826872 8.928791 8.928321 7.816193 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632351 5.619130 6.445073 7.211812 7.222876 33 H 3.133956 3.638456 4.047250 4.051566 3.593592 34 H 3.193906 3.608861 4.993664 5.875490 5.632471 35 H 2.760413 4.038208 4.995286 5.051054 4.097994 36 H 7.295012 8.309025 9.596137 10.023514 9.207201 37 H 8.337182 9.144808 10.514349 11.160468 10.517359 38 H 10.054497 10.633246 12.018595 12.848765 12.383753 39 H 8.143533 8.179325 9.463124 10.596753 10.577016 40 H 5.888145 6.118071 7.457757 8.466641 8.308294 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736128 3.983712 4.921161 4.976796 4.043478 45 H 3.459559 4.486997 5.711448 6.133493 5.428808 46 H 3.321163 3.652279 4.735099 5.441107 5.223924 47 H 4.005068 4.724222 5.637667 5.959450 5.405801 48 H 2.663182 3.187434 3.925588 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483074 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432177 4.992602 4.943486 0.000000 35 H 2.826886 7.117659 4.779480 3.483023 0.000000 36 H 7.847483 8.722834 8.547657 5.226739 5.203740 37 H 9.140218 8.363597 9.278203 5.640293 6.814237 38 H 11.037446 9.107738 10.902330 7.027930 8.939599 39 H 9.436740 7.355999 9.471106 5.015989 8.079455 40 H 7.118483 6.432108 7.550314 2.749111 5.623592 41 H 3.368667 5.273163 4.193622 3.168535 4.519165 42 H 3.389583 7.994743 4.818587 6.929465 6.058259 43 H 2.135477 8.013865 4.107963 6.553553 4.569803 44 H 2.800647 5.152355 2.688981 3.638212 2.564081 45 H 4.101928 4.590909 3.792124 2.551069 3.022429 46 H 4.247331 7.394408 6.229633 2.649470 3.061933 47 H 4.426933 8.580166 6.823556 3.884172 2.514480 48 H 3.065673 7.872797 5.720527 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306861 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300251 4.958166 4.303582 0.000000 40 H 4.761546 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808567 10.093134 7.332186 5.429190 42 H 11.086560 12.243681 13.920547 11.572747 9.485728 43 H 9.717749 11.163457 13.134133 11.540356 9.228546 44 H 6.028956 7.106445 9.059743 8.294967 6.099189 45 H 4.822902 5.523249 7.340163 6.664979 4.587922 46 H 5.806163 6.871096 8.446843 6.371393 4.035793 47 H 5.371786 6.958767 8.857347 7.538845 5.152520 48 H 6.700825 8.106803 9.918429 8.081795 5.696710 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469433 5.976521 4.522266 0.000000 45 H 4.562972 7.192362 6.079099 1.773114 0.000000 46 H 3.491170 6.396890 6.059440 4.762527 4.399947 47 H 4.892507 6.874095 5.986097 4.910842 4.820452 48 H 3.549989 5.132956 4.547083 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918039452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000045 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1839. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2038 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1839. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2073 1018. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000112 -0.000000332 -0.000000308 2 9 0.000000193 0.000000391 0.000000246 3 9 0.000000462 0.000001050 0.000000246 4 8 0.000000161 0.000000148 0.000000011 5 7 -0.000000040 0.000000146 0.000000464 6 7 -0.000000141 0.000000042 0.000000517 7 7 0.000000069 0.000000288 0.000000921 8 7 -0.000000240 -0.000000142 -0.000000466 9 7 -0.000000411 -0.000001078 -0.000000558 10 6 -0.000000085 -0.000000014 0.000000889 11 6 -0.000000184 0.000000038 0.000000850 12 6 -0.000000036 -0.000000019 0.000000327 13 6 0.000000012 0.000000428 -0.000000023 14 6 0.000000123 0.000000072 -0.000000210 15 6 0.000000234 0.000000338 -0.000000366 16 6 0.000000287 -0.000000138 -0.000000118 17 6 -0.000000219 -0.000000528 -0.000000385 18 6 -0.000000138 -0.000000432 -0.000000354 19 6 -0.000000510 -0.000000860 -0.000000640 20 6 -0.000000156 -0.000000627 -0.000000370 21 6 -0.000000278 -0.000000845 -0.000000415 22 6 -0.000000106 -0.000001123 -0.000000574 23 6 -0.000000217 -0.000000902 -0.000000358 24 6 -0.000000202 -0.000000582 -0.000000158 25 6 -0.000000146 -0.000000464 -0.000000423 26 6 0.000000171 0.000000480 0.000000119 27 6 0.000000210 0.000000678 0.000000240 28 6 0.000000249 0.000000872 0.000000451 29 6 0.000000406 0.000000999 0.000000271 30 6 0.000000253 0.000000823 0.000000370 31 6 0.000000212 0.000000537 0.000000353 32 1 -0.000000124 0.000000014 0.000000884 33 1 0.000000052 0.000000374 0.000000722 34 1 -0.000000014 -0.000000011 0.000000083 35 1 0.000000069 0.000000185 -0.000000128 36 1 -0.000000218 -0.000000737 -0.000000491 37 1 -0.000000371 -0.000000969 -0.000000436 38 1 -0.000000435 -0.000001196 -0.000000535 39 1 -0.000000169 -0.000000449 -0.000000431 40 1 -0.000000058 -0.000000223 -0.000000390 41 1 0.000000202 0.000000639 0.000000113 42 1 0.000000424 0.000001179 0.000000412 43 1 0.000000285 0.000000881 0.000000383 44 1 -0.000000023 0.000000118 0.000000340 45 1 -0.000000065 -0.000000144 0.000000238 46 1 0.000000175 0.000000325 -0.000000441 47 1 0.000000174 0.000000257 -0.000000561 48 1 0.000000276 0.000000515 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001196 RMS 0.000000456 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 0.000000060 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= -1.32D-11 DEPred=-1.64D-11 R= 8.03D-01 Trust test= 8.03D-01 RLast= 1.00D-04 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 --- 0.00217 0.00318 0.00324 0.00382 0.00736 Eigenvalues --- 0.00943 0.01026 0.01268 0.01414 0.01628 Eigenvalues --- 0.01802 0.01881 0.02045 0.02075 0.02078 Eigenvalues --- 0.02139 0.02144 0.02173 0.02183 0.02189 Eigenvalues --- 0.02197 0.02211 0.02219 0.02220 0.02236 Eigenvalues --- 0.02243 0.02262 0.02266 0.02290 0.02398 Eigenvalues --- 0.02440 0.02499 0.03133 0.04547 0.04689 Eigenvalues --- 0.04851 0.05089 0.05377 0.05543 0.05614 Eigenvalues --- 0.05668 0.05814 0.05990 0.06646 0.07140 Eigenvalues --- 0.07384 0.08476 0.08762 0.09693 0.12710 Eigenvalues --- 0.15100 0.15289 0.15663 0.15856 0.15941 Eigenvalues --- 0.15998 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16018 0.16044 0.16141 0.16781 0.18043 Eigenvalues --- 0.19081 0.19552 0.20704 0.21680 0.22108 Eigenvalues --- 0.22246 0.22943 0.22970 0.23370 0.23808 Eigenvalues --- 0.24085 0.24461 0.24621 0.24948 0.24993 Eigenvalues --- 0.25027 0.25309 0.25487 0.25775 0.26559 Eigenvalues --- 0.27336 0.27546 0.29332 0.29781 0.30933 Eigenvalues --- 0.32183 0.33545 0.34263 0.34462 0.34527 Eigenvalues --- 0.34583 0.34599 0.34740 0.34800 0.35329 Eigenvalues --- 0.35419 0.35453 0.35458 0.35484 0.35500 Eigenvalues --- 0.35670 0.35847 0.35962 0.36335 0.36499 Eigenvalues --- 0.39584 0.40291 0.41040 0.41750 0.42421 Eigenvalues --- 0.43035 0.43575 0.45486 0.45876 0.46650 Eigenvalues --- 0.46758 0.46907 0.47013 0.47477 0.47686 Eigenvalues --- 0.48038 0.48173 0.49925 0.51518 0.52494 Eigenvalues --- 0.52812 0.54094 0.54438 0.56397 0.59661 Eigenvalues --- 0.63545 0.67773 1.26530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.69979281D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16708521D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64832 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10934 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15863 A42 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 -0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11770 -0.00000 0.00000 -0.00001 -0.00001 3.11769 D3 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11194 0.00000 0.00000 -0.00000 -0.00000 -3.11195 D5 1.26012 0.00000 0.00000 0.00001 0.00001 1.26012 D6 -0.84643 -0.00000 0.00000 0.00001 0.00001 -0.84643 D7 -2.94459 0.00000 0.00000 0.00001 0.00001 -2.94458 D8 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 -0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00002 -0.00002 -1.57248 D15 2.56493 -0.00000 0.00000 -0.00002 -0.00002 2.56491 D16 0.52385 -0.00000 0.00000 -0.00002 -0.00002 0.52383 D17 1.52624 -0.00000 0.00000 -0.00002 -0.00002 1.52622 D18 -0.61956 -0.00000 0.00000 -0.00002 -0.00002 -0.61958 D19 -2.66063 -0.00000 0.00000 -0.00002 -0.00002 -2.66066 D20 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 3.14047 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0.00000 0.00000 -0.00000 -0.00000 -1.07469 D48 -0.01481 -0.00000 0.00000 0.00000 0.00000 -0.01480 D49 -3.13958 -0.00000 0.00000 0.00000 0.00000 -3.13958 D50 2.06678 -0.00000 0.00000 0.00000 0.00000 2.06678 D51 -1.05800 -0.00000 0.00000 0.00000 0.00000 -1.05800 D52 -2.11352 0.00000 0.00000 0.00000 0.00000 -2.11352 D53 1.04489 0.00000 0.00000 0.00000 0.00000 1.04489 D54 1.00530 0.00000 0.00000 0.00000 0.00000 1.00530 D55 3.10089 0.00000 0.00000 0.00000 0.00000 3.10089 D56 -1.09044 0.00000 0.00000 0.00000 0.00000 -1.09044 D57 -1.13255 -0.00000 0.00000 0.00000 0.00000 -1.13255 D58 0.96304 -0.00000 0.00000 0.00000 0.00000 0.96304 D59 3.05489 -0.00000 0.00000 0.00000 0.00000 3.05489 D60 3.08475 -0.00000 0.00000 0.00000 0.00000 3.08475 D61 -1.10285 0.00000 0.00000 0.00000 0.00000 -1.10285 D62 0.98900 0.00000 0.00000 0.00000 0.00000 0.98900 D63 2.36157 0.00000 0.00000 0.00001 0.00001 2.36158 D64 -0.80685 0.00000 0.00000 0.00000 0.00000 -0.80685 D65 -1.77326 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.018917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974697 6.690765 2 9 0 -2.005713 10.809892 2.800684 3 9 0 2.376872 9.376328 -0.045211 4 8 0 1.082203 8.429165 4.468249 5 7 0 1.113730 11.197468 5.094414 6 7 0 2.110722 10.925714 5.960585 7 7 0 2.709693 12.600553 4.564298 8 7 0 -0.487483 7.381436 6.489836 9 7 0 3.762025 4.214157 11.976204 10 6 0 3.041273 11.791815 5.602537 11 6 0 1.488482 12.192824 4.270725 12 6 0 -0.111224 10.433405 5.111891 13 6 0 -0.056027 9.193835 4.178894 14 6 0 -1.351086 8.339127 4.375560 15 6 0 -1.359641 7.114146 3.454097 16 6 0 -1.472870 7.892062 5.805478 17 6 0 -2.183145 7.278345 8.048184 18 6 0 -0.863338 7.033943 7.768631 19 6 0 2.979137 4.695364 11.264638 20 6 0 0.124100 6.441116 8.680369 21 6 0 -0.114204 6.366060 10.060062 22 6 0 0.815940 5.792499 10.910344 23 6 0 2.015210 5.286087 10.390443 24 6 0 2.268751 5.363350 9.014994 25 6 0 1.329058 5.936243 8.173054 26 6 0 0.063082 9.648904 2.729763 27 6 0 1.179766 9.297351 1.971187 28 6 0 1.290960 9.730381 0.659118 29 6 0 0.322964 10.513891 0.051127 30 6 0 -0.795765 10.871918 0.795764 31 6 0 -0.904816 10.438425 2.106541 32 1 0 3.992238 11.844992 6.115399 33 1 0 0.847780 12.585361 3.493296 34 1 0 0.913498 7.994723 5.326204 35 1 0 -2.211900 8.970721 4.138452 36 1 0 -2.733202 7.070678 8.954777 37 1 0 -1.027624 6.774926 10.479586 38 1 0 0.624838 5.741187 11.976794 39 1 0 3.197472 4.972103 8.613629 40 1 0 1.520246 5.990388 7.107184 41 1 0 1.956268 8.687222 2.415414 42 1 0 0.444772 10.833855 -0.977534 43 1 0 -1.585669 11.482747 0.372731 44 1 0 -0.939441 11.086323 4.830991 45 1 0 -0.257531 10.108604 6.143621 46 1 0 -0.475118 6.499515 3.636295 47 1 0 -2.250847 6.507586 3.634419 48 1 0 -1.360423 7.421575 2.405478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709544 5.418604 0.000000 4 O 4.638188 4.240738 4.790053 0.000000 5 N 5.436667 3.891315 5.597126 2.838411 0.000000 6 N 5.915073 5.190706 6.208141 3.085073 1.348368 7 N 7.622602 5.343393 5.635066 4.478663 2.190152 8 N 2.553890 5.260149 7.408844 2.765585 4.367286 9 N 9.343900 12.687028 13.156028 9.017601 10.155744 10 C 7.197943 5.855478 6.178436 4.053638 2.080111 11 C 6.593041 4.035210 5.229646 3.790674 1.345227 12 C 4.083238 3.012061 5.822691 2.419818 1.443817 13 C 4.030936 2.883119 4.878049 1.401433 2.494204 14 C 2.844723 3.002240 5.875089 2.436718 3.842159 15 C 3.713290 3.808267 5.596799 2.953029 5.047942 16 C 1.735557 4.222137 7.159198 2.933438 4.256973 17 C 1.713547 6.327682 9.523567 4.980243 5.912163 18 C 2.541054 6.343761 8.777349 4.077290 5.328712 19 C 8.184604 11.570423 12.255074 7.983140 9.155806 20 C 3.980310 7.628433 9.477668 4.755234 6.038322 21 C 4.696554 8.719175 10.834377 6.079158 7.036191 22 C 6.070422 9.944976 11.632048 6.965881 7.945277 23 C 6.760363 10.211987 11.214444 6.769182 7.987805 24 C 6.292557 9.303413 9.909743 5.610704 7.123339 25 C 4.977693 7.983452 8.970618 4.472267 6.099581 26 C 5.258510 2.373359 3.623314 2.355569 3.015540 27 C 6.417899 3.622585 2.346308 2.645484 3.656412 28 C 7.586997 4.076726 1.341878 4.030660 4.674997 29 C 7.831495 3.615303 2.349865 4.943025 5.150469 30 C 6.916896 2.342547 3.606890 4.793846 4.714928 31 C 5.596670 1.353438 4.065411 3.682803 3.684841 32 H 7.980648 6.930669 6.830580 4.780092 3.122100 33 H 6.782839 3.431388 5.015680 4.275448 2.135545 34 H 4.110054 4.777575 5.736061 0.976365 3.217359 35 H 2.840964 2.283568 6.222892 3.354574 4.114861 36 H 2.448668 7.237667 10.603238 6.044149 6.836058 37 H 4.420603 8.729441 11.363505 6.582100 7.290017 38 H 6.768007 10.807986 12.681187 7.988283 8.796430 39 H 7.118214 9.743882 9.749159 5.797397 7.448626 40 H 4.920742 7.362468 7.959595 3.619875 5.597337 41 H 6.556612 4.511258 2.589682 2.246044 3.766728 42 H 8.865271 4.503374 2.593573 5.987103 6.119499 43 H 7.356768 2.554237 4.507039 5.763260 5.446321 44 H 4.151779 2.309869 6.139981 3.358439 2.072982 45 H 3.489197 3.837079 6.765941 2.724385 2.041279 46 H 4.206822 4.649765 5.473883 2.615520 5.169266 47 H 3.464298 4.389196 6.571540 3.936618 5.953734 48 H 4.608587 3.471783 4.877942 3.352116 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426362 6.416292 0.000000 9 N 9.162940 11.241681 7.628251 0.000000 10 C 1.320702 1.357182 5.717592 9.927941 0.000000 11 C 2.201903 1.320524 5.654940 11.322656 2.084633 12 C 2.428928 3.599161 3.369690 10.039915 3.467600 13 C 3.296761 4.404937 2.968399 10.008634 4.285969 14 C 4.602918 5.889423 2.476519 10.046347 5.720083 15 C 5.731837 6.920454 3.169829 10.357012 6.772328 16 C 4.697791 6.419053 1.303868 8.888699 5.968814 17 C 6.008217 8.025162 2.305287 7.756522 7.324421 18 C 5.221106 7.349928 1.377438 6.859216 6.524974 19 C 8.228268 10.366251 6.483145 1.162239 9.078704 20 C 5.608522 7.846400 2.461030 5.390397 6.827366 21 C 6.522764 8.777626 3.730528 4.829849 7.698401 22 C 7.247515 9.497800 4.874887 3.508082 8.313646 23 C 7.172040 9.376976 5.086128 2.591338 8.142564 24 C 6.347778 8.507657 4.248049 3.509883 7.318935 25 C 5.513696 7.703395 2.867338 4.832065 6.620193 26 C 4.032528 4.368329 4.425232 11.345278 4.659884 27 C 4.408349 4.469457 5.183496 11.515523 4.782705 28 C 5.496033 5.049863 6.532815 12.830094 5.634758 29 C 6.187679 5.515374 7.205975 13.918378 6.311929 30 C 5.926714 5.429389 6.685877 13.787729 6.218854 31 C 4.917782 4.876478 5.360282 12.567067 5.442910 32 H 2.099795 2.149816 6.334937 9.624535 1.081753 33 H 3.230629 2.148021 6.151667 12.269050 3.144841 34 H 3.229008 5.002048 1.921694 8.162676 4.361386 35 H 5.082050 6.130179 3.320911 10.942716 6.139865 36 H 6.876779 8.915207 3.348994 7.712115 8.177482 37 H 6.891997 9.104729 4.071574 5.633661 8.093868 38 H 8.079725 10.312256 5.833900 3.489091 9.114845 39 H 6.607961 8.650333 4.888177 3.492866 7.456510 40 H 5.101058 7.181597 2.519347 5.646939 6.183368 41 H 4.195585 4.527638 4.927261 10.708771 4.579682 42 H 7.135918 6.242034 8.279487 14.920586 7.138406 43 H 6.722923 6.104822 7.446189 14.699347 6.989634 44 H 3.256574 3.959823 4.084387 10.971988 4.115712 45 H 2.511931 4.184315 2.758656 9.215224 3.742737 46 H 5.628511 6.944557 2.986743 9.629659 6.651282 47 H 6.629795 7.911755 3.467920 10.535645 7.733246 48 H 6.080018 6.931678 4.176794 11.319266 6.978188 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374593 1.552438 0.000000 14 C 4.788018 2.542723 1.564091 0.000000 15 C 5.879767 3.914627 2.559266 1.532888 0.000000 16 C 5.442575 2.965395 2.519490 1.503118 2.479307 17 C 7.204315 4.782162 4.813017 3.912256 4.670198 18 C 6.661866 4.379530 4.266509 3.668016 4.343726 19 C 10.360926 8.962797 8.925034 8.915562 9.256352 20 C 7.374866 5.359830 5.279506 4.930517 5.474337 21 C 8.368764 6.405286 6.525935 6.142999 6.763838 22 C 9.246676 7.484631 7.592222 7.340622 7.878802 23 C 9.242912 7.673312 7.625212 7.538689 7.927441 24 C 8.352163 6.826708 6.592805 6.594151 6.866883 25 C 7.375527 5.627574 5.337011 5.232398 5.557437 26 C 3.298160 2.514032 1.523566 2.534568 2.995630 27 C 3.710384 3.580684 2.532167 3.620002 3.662512 28 C 4.375654 4.720969 3.806715 4.767382 4.656424 29 C 4.688524 5.079994 4.350246 5.121793 5.096041 30 C 4.363248 4.392021 3.848213 4.420220 4.637407 31 C 3.672803 3.108367 2.562049 3.123244 3.615744 32 H 3.129314 4.453988 5.212211 6.623386 7.622732 33 H 1.081193 2.858400 3.576222 4.862500 5.899868 34 H 4.366772 2.653894 1.922023 2.480057 3.073656 35 H 4.908388 2.738589 2.167764 1.093678 2.154428 36 H 8.123998 5.740250 5.872318 4.948579 5.669747 37 H 8.615936 6.560213 6.818639 6.309555 7.041505 38 H 10.087270 8.347790 8.555210 8.272384 8.857739 39 H 8.597690 7.282544 6.933625 7.070182 7.209466 40 H 6.820317 5.136466 4.617531 4.606831 4.785564 41 H 3.993776 3.820296 2.723205 3.860302 3.814273 42 H 5.520901 6.127854 5.434079 6.172875 6.060652 43 H 5.014874 5.072942 4.697424 5.095096 5.350755 44 H 2.726363 1.091399 2.187959 2.814952 4.224997 45 H 3.301557 1.091498 2.176594 2.730010 4.173124 46 H 6.055741 4.217261 2.780181 2.167488 1.092404 47 H 6.834427 4.708818 3.511355 2.171037 1.093014 48 H 5.861759 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719760 3.026621 2.501584 3.716314 1.402132 22 C 5.975490 4.403886 3.772468 2.451255 2.423250 23 C 6.322951 5.203985 4.267896 1.429100 2.799061 24 C 5.540316 4.941792 3.762218 2.451888 2.423444 25 C 4.157096 3.761968 2.484976 3.717584 1.401496 26 C 3.860785 6.241048 5.752084 10.290045 6.760424 27 C 4.869610 7.232942 6.550393 10.525410 7.367878 28 C 6.123985 8.525267 7.902971 11.860792 8.747644 29 C 6.573550 8.983444 8.548522 12.909429 9.544153 30 C 5.868155 8.211954 7.959617 12.727806 9.090938 31 C 4.526454 6.850062 6.606927 11.486452 7.762239 32 H 6.751971 7.919930 7.032495 8.868947 7.123443 33 H 5.723518 7.622200 7.212812 11.277787 8.073486 34 H 2.436184 4.184683 3.169494 7.100537 3.779850 35 H 2.118643 4.260395 4.329888 9.798371 5.699544 36 H 3.490157 1.080555 2.214652 6.603665 2.938677 37 H 4.826336 2.738682 2.728251 4.582032 2.162193 38 H 6.863803 5.067703 4.646991 2.672757 3.406914 39 H 6.182553 5.881286 4.631996 2.674342 3.407062 40 H 3.777505 4.032296 2.684770 4.592372 2.151113 41 H 4.887105 7.130762 6.272196 9.761657 6.903005 42 H 7.638111 10.050432 9.625273 13.927486 10.614804 43 H 6.513100 8.771918 8.661002 13.621294 9.867025 44 H 3.381933 5.137881 5.005727 9.878837 6.125910 45 H 2.550382 3.917361 3.530042 8.124284 4.475622 46 H 2.764063 4.794652 4.184798 8.566123 5.079877 47 H 2.689891 4.481068 4.392487 9.426405 5.577311 48 H 3.434239 5.704166 5.400071 10.234682 6.522220 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033789 9.075272 9.029452 7.920548 6.709394 27 C 8.700386 9.608584 9.363337 8.141097 7.055670 28 C 10.083198 10.991824 10.722638 9.478802 8.417610 29 C 10.843173 11.851463 11.708762 10.519747 9.377249 30 C 10.324461 11.432534 11.452553 10.358153 9.126893 31 C 8.970380 10.102108 10.183132 9.140822 7.877970 32 H 7.902021 8.349434 8.074892 7.306828 6.799984 33 H 9.095467 10.057663 10.110041 9.201399 8.145092 34 H 5.110589 6.003493 5.847820 4.729482 3.537596 35 H 6.800739 8.070157 8.398356 7.541222 6.166398 36 H 2.928701 4.249046 5.271937 5.285653 4.289522 37 H 1.085130 2.132942 3.388720 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394233 2.143169 1.084234 41 H 8.253198 9.046746 8.670195 7.395960 6.411840 42 H 11.920661 12.917999 12.746565 11.537068 10.416421 43 H 11.053961 12.214251 12.317446 11.269084 10.005217 44 H 7.092607 8.250119 8.560386 7.781439 6.545135 45 H 5.419011 6.519413 6.815975 6.094613 4.903515 46 H 6.435281 7.421489 7.300182 6.144110 4.914724 47 H 6.773046 7.928153 8.083017 7.119454 5.808731 48 H 7.826865 8.928784 8.928319 7.816194 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632370 5.619160 6.445113 7.211851 7.222906 33 H 3.133929 3.638412 4.047207 4.051537 3.593579 34 H 3.193905 3.608861 4.993664 5.875490 5.632471 35 H 2.760413 4.038208 4.995285 5.051053 4.097993 36 H 7.295015 8.309026 9.596137 10.023515 9.207203 37 H 8.337214 9.144837 10.514377 11.160498 10.517391 38 H 10.054522 10.633269 12.018618 12.848789 12.383778 39 H 8.143510 8.179299 9.463099 10.596729 10.576993 40 H 5.888114 6.118038 7.457726 8.466612 8.308265 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921157 4.976791 4.043473 45 H 3.459558 4.486999 5.711449 6.133492 5.428805 46 H 3.321161 3.652275 4.735094 5.441101 5.223920 47 H 4.005065 4.724218 5.637661 5.959444 5.405795 48 H 2.663179 3.187429 3.925582 4.235467 3.849011 31 32 33 34 35 31 C 0.000000 32 H 6.483094 0.000000 33 H 3.099035 4.160671 0.000000 34 H 4.432175 4.992598 4.943463 0.000000 35 H 2.826886 7.117660 4.779486 3.483022 0.000000 36 H 7.847487 8.722826 8.547686 5.226741 5.203740 37 H 9.140251 8.363654 9.278283 5.640319 6.814250 38 H 11.037472 9.107787 10.902392 7.027951 8.939608 39 H 9.436718 7.355910 9.471038 5.015967 8.079447 40 H 7.118454 6.432012 7.550236 2.749071 5.623582 41 H 3.368667 5.273193 4.193574 3.168536 4.519165 42 H 3.389583 7.994786 4.818559 6.929466 6.058257 43 H 2.135477 8.013894 4.107962 6.553552 4.569802 44 H 2.800642 5.152353 2.688996 3.638215 2.564085 45 H 4.101924 4.590902 3.792132 2.551073 3.022423 46 H 4.247329 7.394414 6.229609 2.649471 3.061933 47 H 4.426930 8.580167 6.823544 3.884172 2.514478 48 H 3.065669 7.872808 5.720506 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306840 0.000000 38 H 4.709201 2.457821 0.000000 39 H 6.300262 4.958166 4.303582 0.000000 40 H 4.761559 4.298864 4.957515 2.473736 0.000000 41 H 8.207777 8.808595 10.093157 7.332159 5.429156 42 H 11.086560 12.243711 13.920572 11.572722 9.485699 43 H 9.717751 11.163489 13.134159 11.540334 9.228519 44 H 6.028979 7.106514 9.059799 8.294943 6.099153 45 H 4.822918 5.523317 7.340219 6.664955 4.587880 46 H 5.806153 6.871080 8.446827 6.371402 4.035809 47 H 5.371773 6.958739 8.857322 7.538861 5.152546 48 H 6.700818 8.106795 9.918420 8.081798 5.696717 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976516 4.522261 0.000000 45 H 4.562977 7.192362 6.079095 1.773114 0.000000 46 H 3.491168 6.396884 6.059436 4.762531 4.399949 47 H 4.892504 6.874087 5.986092 4.910845 4.820449 48 H 3.549986 5.132948 4.547077 4.414829 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656038 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917215339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000039 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3279 3019. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2984 2781. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000140 -0.000000303 -0.000000168 2 9 0.000000091 0.000000451 0.000000201 3 9 0.000000343 0.000001095 0.000000323 4 8 0.000000288 0.000000283 -0.000000619 5 7 -0.000000065 -0.000000120 0.000000191 6 7 -0.000000076 0.000000213 0.000001216 7 7 -0.000000279 0.000000203 0.000000935 8 7 -0.000000143 -0.000000064 -0.000000347 9 7 -0.000000447 -0.000001015 -0.000000573 10 6 -0.000000015 -0.000000218 0.000000364 11 6 0.000000046 0.000000587 0.000001046 12 6 0.000000172 -0.000000120 0.000000167 13 6 0.000000011 0.000000451 0.000000222 14 6 0.000000242 -0.000000041 -0.000000223 15 6 0.000000119 0.000000261 -0.000000270 16 6 -0.000000030 -0.000000315 -0.000000313 17 6 -0.000000098 -0.000000450 -0.000000700 18 6 -0.000000143 -0.000000687 0.000000113 19 6 -0.000000036 -0.000001226 -0.000000273 20 6 -0.000000179 -0.000000499 -0.000000481 21 6 -0.000000376 -0.000000833 -0.000000683 22 6 -0.000000345 -0.000000917 -0.000000487 23 6 -0.000000407 -0.000000768 -0.000000410 24 6 -0.000000344 -0.000000524 -0.000000711 25 6 -0.000000135 -0.000000442 -0.000000312 26 6 0.000000280 0.000000421 0.000000232 27 6 0.000000394 0.000000582 0.000000144 28 6 0.000000208 0.000000972 0.000000186 29 6 0.000000470 0.000000971 0.000000408 30 6 0.000000343 0.000000788 0.000000354 31 6 -0.000000044 0.000000734 0.000000004 32 1 -0.000000159 -0.000000024 0.000000877 33 1 0.000000035 0.000000378 0.000000807 34 1 -0.000000153 -0.000000143 0.000000512 35 1 0.000000120 0.000000250 -0.000000093 36 1 -0.000000177 -0.000000747 -0.000000469 37 1 -0.000000314 -0.000000923 -0.000000397 38 1 -0.000000394 -0.000001168 -0.000000427 39 1 -0.000000110 -0.000000532 -0.000000397 40 1 -0.000000058 -0.000000323 -0.000000364 41 1 0.000000222 0.000000593 0.000000212 42 1 0.000000436 0.000001151 0.000000484 43 1 0.000000302 0.000000860 0.000000416 44 1 -0.000000025 0.000000088 0.000000336 45 1 -0.000000124 -0.000000068 0.000000347 46 1 0.000000228 0.000000343 -0.000000438 47 1 0.000000186 0.000000245 -0.000000594 48 1 0.000000280 0.000000545 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001226 RMS 0.000000476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000609 RMS 0.000000093 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= 2.00D-11 DEPred=-2.02D-11 R=-9.91D-01 Trust test=-9.91D-01 RLast= 1.01D-04 DXMaxT set to 5.30D-02 ITU= -1 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 --- 0.00219 0.00307 0.00326 0.00402 0.00753 Eigenvalues --- 0.00955 0.01033 0.01288 0.01367 0.01629 Eigenvalues --- 0.01802 0.01886 0.02047 0.02075 0.02078 Eigenvalues --- 0.02139 0.02148 0.02173 0.02183 0.02189 Eigenvalues --- 0.02197 0.02210 0.02219 0.02223 0.02237 Eigenvalues --- 0.02243 0.02262 0.02266 0.02293 0.02416 Eigenvalues --- 0.02434 0.02499 0.03136 0.04570 0.04681 Eigenvalues --- 0.04863 0.05077 0.05407 0.05556 0.05612 Eigenvalues --- 0.05784 0.05829 0.05992 0.06657 0.07099 Eigenvalues --- 0.07395 0.08472 0.08738 0.09696 0.12694 Eigenvalues --- 0.15053 0.15281 0.15716 0.15856 0.15945 Eigenvalues --- 0.15997 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16016 0.16043 0.16122 0.16762 0.18204 Eigenvalues --- 0.19064 0.19500 0.20563 0.21748 0.22103 Eigenvalues --- 0.22276 0.22906 0.22947 0.23372 0.23800 Eigenvalues --- 0.24042 0.24453 0.24616 0.24934 0.24991 Eigenvalues --- 0.25025 0.25309 0.25482 0.25760 0.26684 Eigenvalues --- 0.27324 0.27533 0.29326 0.29761 0.30825 Eigenvalues --- 0.32241 0.33479 0.34257 0.34456 0.34527 Eigenvalues --- 0.34573 0.34629 0.34719 0.34797 0.35329 Eigenvalues --- 0.35419 0.35448 0.35455 0.35485 0.35499 Eigenvalues --- 0.35679 0.35841 0.35967 0.36371 0.36553 Eigenvalues --- 0.39591 0.40363 0.41075 0.41786 0.42405 Eigenvalues --- 0.42961 0.43729 0.45457 0.45651 0.46663 Eigenvalues --- 0.46722 0.46926 0.46989 0.47418 0.47677 Eigenvalues --- 0.48039 0.48177 0.49437 0.51534 0.52492 Eigenvalues --- 0.52738 0.54257 0.54358 0.56385 0.59545 Eigenvalues --- 0.63282 0.67690 1.26501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.16105866D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18934645D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64832 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10934 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 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2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 -0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 -0.00000 0.00000 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0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.533988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974693 6.690762 2 9 0 -2.005712 10.809886 2.800684 3 9 0 2.376887 9.376350 -0.045202 4 8 0 1.082204 8.429155 4.468246 5 7 0 1.113722 11.197465 5.094417 6 7 0 2.110732 10.925702 5.960566 7 7 0 2.709661 12.600578 4.564306 8 7 0 -0.487484 7.381424 6.489830 9 7 0 3.762022 4.214161 11.976209 10 6 0 3.041269 11.791818 5.602519 11 6 0 1.488449 12.192845 4.270746 12 6 0 -0.111224 10.433391 5.111897 13 6 0 -0.056026 9.193826 4.178893 14 6 0 -1.351085 8.339116 4.375554 15 6 0 -1.359636 7.114137 3.454089 16 6 0 -1.472871 7.892049 5.805471 17 6 0 -2.183144 7.278345 8.048181 18 6 0 -0.863338 7.033938 7.768628 19 6 0 2.979134 4.695366 11.264641 20 6 0 0.124100 6.441114 8.680366 21 6 0 -0.114184 6.366107 10.060065 22 6 0 0.815960 5.792548 10.910350 23 6 0 2.015208 5.286088 10.390445 24 6 0 2.268728 5.363302 9.014988 25 6 0 1.329037 5.936194 8.173046 26 6 0 0.063086 9.648904 2.729765 27 6 0 1.179774 9.297357 1.971191 28 6 0 1.290972 9.730395 0.659125 29 6 0 0.322976 10.513906 0.051134 30 6 0 -0.795757 10.871926 0.795769 31 6 0 -0.904812 10.438425 2.106543 32 1 0 3.992242 11.844993 6.115365 33 1 0 0.847729 12.585393 3.493338 34 1 0 0.913500 7.994712 5.326201 35 1 0 -2.211898 8.970711 4.138445 36 1 0 -2.733199 7.070681 8.954776 37 1 0 -1.027585 6.775013 10.479592 38 1 0 0.624876 5.741275 11.976805 39 1 0 3.197432 4.972018 8.613620 40 1 0 1.520207 5.990302 7.107172 41 1 0 1.956275 8.687228 2.415419 42 1 0 0.444787 10.833876 -0.977524 43 1 0 -1.585660 11.482755 0.372737 44 1 0 -0.939448 11.086305 4.831003 45 1 0 -0.257527 10.108585 6.143627 46 1 0 -0.475113 6.499507 3.636288 47 1 0 -2.250841 6.507576 3.634406 48 1 0 -1.360415 7.421569 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240740 4.790051 0.000000 5 N 5.436659 3.891311 5.597118 2.838420 0.000000 6 N 5.915079 5.190702 6.208106 3.085067 1.348369 7 N 7.622593 5.343378 5.635064 4.478685 2.190152 8 N 2.553890 5.260149 7.408846 2.765586 4.367289 9 N 9.343900 12.687025 13.156029 9.017600 10.155741 10 C 7.197945 5.855467 6.178402 4.053643 2.080111 11 C 6.593025 4.035198 5.229663 3.790700 1.345227 12 C 4.083228 3.012066 5.822689 2.419819 1.443817 13 C 4.030933 2.883121 4.878049 1.401433 2.494206 14 C 2.844724 3.002242 5.875092 2.436718 3.842160 15 C 3.713297 3.808270 5.596807 2.953027 5.047944 16 C 1.735557 4.222137 7.159201 2.933439 4.256975 17 C 1.713547 6.327677 9.523569 4.980241 5.912153 18 C 2.541054 6.343759 8.777351 4.077289 5.328708 19 C 8.184603 11.570421 12.255075 7.983139 9.155803 20 C 3.980310 7.628430 9.477669 4.755232 6.038316 21 C 4.696555 8.719156 10.834363 6.079141 7.036152 22 C 6.070422 9.944959 11.632036 6.965866 7.945242 23 C 6.760362 10.211984 11.214445 6.769180 7.987801 24 C 6.292555 9.303424 9.909757 5.610718 7.123368 25 C 4.977691 7.983465 8.970634 4.472284 6.099614 26 C 5.258509 2.373360 3.623314 2.355569 3.015536 27 C 6.417899 3.622586 2.346308 2.645482 3.656407 28 C 7.586999 4.076727 1.341878 4.030658 4.674989 29 C 7.831496 3.615303 2.349865 4.943024 5.150459 30 C 6.916896 2.342546 3.606890 4.793846 4.714919 31 C 5.596668 1.353438 4.065411 3.682803 3.684835 32 H 7.980655 6.930658 6.830531 4.780092 3.122100 33 H 6.782814 3.431374 5.015730 4.275482 2.135545 34 H 4.110055 4.777577 5.736061 0.976365 3.217365 35 H 2.840964 2.283569 6.222893 3.354573 4.114859 36 H 2.448669 7.237662 10.603240 6.044147 6.836046 37 H 4.420604 8.729408 11.363479 6.582072 7.289951 38 H 6.768008 10.807961 12.681166 7.988261 8.796377 39 H 7.118212 9.743903 9.749186 5.797423 7.448680 40 H 4.920739 7.362496 7.959627 3.619914 5.597407 41 H 6.556613 4.511258 2.589683 2.246041 3.766724 42 H 8.865273 4.503374 2.593572 5.987102 6.119488 43 H 7.356767 2.554236 4.507039 5.763260 5.446312 44 H 4.151758 2.309875 6.139984 3.358440 2.072981 45 H 3.489190 3.837088 6.765937 2.724384 2.041280 46 H 4.206829 4.649767 5.473892 2.615517 5.169269 47 H 3.464309 4.389198 6.571549 3.936616 5.953736 48 H 4.608593 3.471785 4.877949 3.352112 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426371 6.416304 0.000000 9 N 9.162942 11.241697 7.628251 0.000000 10 C 1.320702 1.357182 5.717604 9.927955 0.000000 11 C 2.201904 1.320524 5.654947 11.322663 2.084632 12 C 2.428930 3.599160 3.369685 10.039902 3.467600 13 C 3.296755 4.404944 2.968398 10.008630 4.285967 14 C 4.602919 5.889426 2.476519 10.046346 5.720084 15 C 5.731833 6.920462 3.169829 10.357015 6.772327 16 C 4.697799 6.419059 1.303868 8.888699 5.968823 17 C 6.008221 8.025154 2.305287 7.756521 7.324424 18 C 5.221112 7.349931 1.377438 6.859215 6.524983 19 C 8.228270 10.366267 6.483145 1.162239 9.078718 20 C 5.608525 7.846406 2.461030 5.390397 6.827375 21 C 6.522734 8.777591 3.730523 4.829850 7.698372 22 C 7.247487 9.497771 4.874884 3.508083 8.313622 23 C 7.172043 9.376989 5.086128 2.591339 8.142577 24 C 6.347815 8.507712 4.248052 3.509883 7.318988 25 C 5.513738 7.703450 2.867343 4.832066 6.620248 26 C 4.032511 4.368327 4.425232 11.345275 4.659868 27 C 4.408322 4.469459 5.183497 11.515522 4.782682 28 C 5.496002 5.049858 6.532816 12.830094 5.634727 29 C 6.187651 5.515358 7.205976 13.918377 6.311897 30 C 5.926694 5.429371 6.685878 13.787727 6.218828 31 C 4.917767 4.876466 5.360282 12.567064 5.442892 32 H 2.099795 2.149816 6.334953 9.624556 1.081753 33 H 3.230629 2.148021 6.151671 12.269056 3.144841 34 H 3.229007 5.002068 1.921695 8.162674 4.361395 35 H 5.082052 6.130175 3.320910 10.942715 6.139864 36 H 6.876783 8.915196 3.348993 7.712111 8.177483 37 H 6.891941 9.104660 4.071565 5.633663 8.093809 38 H 8.079678 10.312202 5.833895 3.489092 9.114798 39 H 6.608024 8.650422 4.888183 3.492866 7.456594 40 H 5.101137 7.181694 2.519356 5.646940 6.183462 41 H 4.195556 4.527649 4.927262 10.708770 4.579661 42 H 7.135888 6.242016 8.279489 14.920585 7.138371 43 H 6.722905 6.104799 7.446189 14.699344 6.989608 44 H 3.256578 3.959817 4.084375 10.971971 4.115712 45 H 2.511939 4.184315 2.758649 9.215206 3.742742 46 H 5.628505 6.944571 2.986743 9.629663 6.651283 47 H 6.629795 7.911762 3.467922 10.535651 7.733248 48 H 6.080009 6.931682 4.176794 11.319269 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374605 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879778 3.914627 2.559267 1.532888 0.000000 16 C 5.442577 2.965391 2.519490 1.503118 2.479308 17 C 7.204299 4.782147 4.813012 3.912257 4.670205 18 C 6.661862 4.379518 4.266505 3.668016 4.343730 19 C 10.360932 8.962785 8.925030 8.915562 9.256355 20 C 7.374864 5.359816 5.279501 4.930517 5.474341 21 C 8.368723 6.405246 6.525915 6.142993 6.763847 22 C 9.246642 7.484595 7.592204 7.340617 7.878810 23 C 9.242915 7.673298 7.625208 7.538688 7.927444 24 C 8.352205 6.826719 6.592815 6.594154 6.866880 25 C 7.375571 5.627590 5.337024 5.232403 5.557434 26 C 3.298169 2.514032 1.523567 2.534569 2.995634 27 C 3.710402 3.580682 2.532167 3.620004 3.662518 28 C 4.375667 4.720967 3.806715 4.767385 4.656431 29 C 4.688527 5.079993 4.350247 5.121796 5.096049 30 C 4.363243 4.392022 3.848214 4.420223 4.637413 31 C 3.672800 3.108369 2.562050 3.123246 3.615748 32 H 3.129313 4.453988 5.212205 6.623387 7.622728 33 H 1.081193 2.858398 3.576240 4.862505 5.899886 34 H 4.366792 2.653892 1.922022 2.480058 3.073656 35 H 4.908383 2.738590 2.167764 1.093678 2.154428 36 H 8.123978 5.740234 5.872313 4.948580 5.669756 37 H 8.615863 6.560152 6.818606 6.309544 7.041517 38 H 10.087213 8.347740 8.555184 8.272377 8.857750 39 H 8.597763 7.282573 6.933647 7.070189 7.209459 40 H 6.820401 5.136510 4.617563 4.606841 4.785552 41 H 3.993801 3.820292 2.723204 3.860304 3.814278 42 H 5.520902 6.127853 5.434079 6.172878 6.060659 43 H 5.014863 5.072944 4.697425 5.095099 5.350760 44 H 2.726353 1.091399 2.187957 2.814947 4.224993 45 H 3.301553 1.091499 2.176595 2.730013 4.173126 46 H 6.055758 4.217260 2.780181 2.167488 1.092404 47 H 6.834436 4.708818 3.511356 2.171037 1.093014 48 H 5.861770 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594517 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322951 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752082 10.290043 6.760421 27 C 4.869612 7.232941 6.550393 10.525409 7.367876 28 C 6.123987 8.525267 7.902971 11.860792 8.747644 29 C 6.573553 8.983443 8.548522 12.909428 9.544152 30 C 5.868157 8.211952 7.959615 12.727804 9.090935 31 C 4.526454 6.850059 6.606925 11.486450 7.762236 32 H 6.751982 7.919940 7.032509 8.868968 7.123459 33 H 5.723515 7.622175 7.212802 11.277791 8.073480 34 H 2.436186 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738689 2.728249 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631996 2.674342 3.407062 40 H 3.777510 4.032290 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761657 6.903004 42 H 7.638114 10.050432 9.625274 13.927485 10.614803 43 H 6.513101 8.771915 8.661000 13.621291 9.867022 44 H 3.381923 5.137857 5.005708 9.878820 6.125890 45 H 2.550381 3.917345 3.530027 8.124266 4.475604 46 H 2.764064 4.794660 4.184802 8.566127 5.079881 47 H 2.689893 4.481080 4.392495 9.426412 5.577318 48 H 3.434239 5.704172 5.400074 10.234685 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033771 9.075256 9.029449 7.920560 6.709408 27 C 8.700370 9.608570 9.363336 8.141110 7.055686 28 C 10.083183 10.991810 10.722638 9.478816 8.417625 29 C 10.843157 11.851448 11.708760 10.519760 9.377263 30 C 10.324444 11.432518 11.452550 10.358164 9.126906 31 C 8.970361 10.102091 10.183129 9.140834 7.877984 32 H 7.901999 8.349416 8.074912 7.306889 6.800046 33 H 9.095423 10.057626 10.110042 9.201438 8.145132 34 H 5.110573 6.003479 5.847817 4.729494 3.537611 35 H 6.800732 8.070151 8.398355 7.541225 6.166402 36 H 2.928708 4.249050 5.271933 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253183 9.046732 8.670194 7.395974 6.411856 42 H 11.920645 12.917984 12.746563 11.537081 10.416435 43 H 11.053943 12.214235 12.317443 11.269096 10.005230 44 H 7.092561 8.250078 8.560368 7.781445 6.545144 45 H 5.418965 6.519371 6.815956 6.094620 4.903527 46 H 6.435292 7.421499 7.300186 6.144106 4.914718 47 H 6.773065 7.928171 8.083023 7.119447 5.808722 48 H 7.826871 8.928790 8.928321 7.816192 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632350 5.619128 6.445071 7.211810 7.222874 33 H 3.133956 3.638457 4.047251 4.051566 3.593591 34 H 3.193906 3.608861 4.993664 5.875490 5.632471 35 H 2.760413 4.038209 4.995287 5.051055 4.097995 36 H 7.295012 8.309025 9.596137 10.023515 9.207201 37 H 8.337183 9.144809 10.514350 11.160469 10.517360 38 H 10.054498 10.633247 12.018596 12.848766 12.383754 39 H 8.143534 8.179325 9.463125 10.596754 10.577016 40 H 5.888145 6.118072 7.457758 8.466642 8.308294 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736128 3.983712 4.921161 4.976796 4.043479 45 H 3.459559 4.486997 5.711447 6.133493 5.428809 46 H 3.321165 3.652281 4.735102 5.441109 5.223926 47 H 4.005069 4.724223 5.637668 5.959451 5.405801 48 H 2.663182 3.187434 3.925589 4.235476 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483073 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432177 4.992604 4.943488 0.000000 35 H 2.826886 7.117659 4.779479 3.483023 0.000000 36 H 7.847483 8.722836 8.547655 5.226739 5.203740 37 H 9.140219 8.363602 9.278204 5.640293 6.814237 38 H 11.037447 9.107745 10.902332 7.027931 8.939599 39 H 9.436741 7.356004 9.471108 5.015990 8.079455 40 H 7.118483 6.432111 7.550315 2.749111 5.623591 41 H 3.368667 5.273162 4.193623 3.168535 4.519165 42 H 3.389583 7.994740 4.818587 6.929466 6.058259 43 H 2.135477 8.013863 4.107961 6.553553 4.569803 44 H 2.800648 5.152355 2.688980 3.638211 2.564080 45 H 4.101928 4.590909 3.792124 2.551068 3.022430 46 H 4.247333 7.394410 6.229635 2.649470 3.061933 47 H 4.426933 8.580167 6.823555 3.884173 2.514479 48 H 3.065673 7.872797 5.720528 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306860 0.000000 38 H 4.709209 2.457822 0.000000 39 H 6.300251 4.958166 4.303582 0.000000 40 H 4.761547 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808568 10.093135 7.332187 5.429191 42 H 11.086560 12.243682 13.920548 11.572747 9.485728 43 H 9.717749 11.163458 13.134134 11.540356 9.228546 44 H 6.028954 7.106445 9.059743 8.294967 6.099188 45 H 4.822901 5.523250 7.340164 6.664978 4.587920 46 H 5.806162 6.871095 8.446841 6.371393 4.035793 47 H 5.371787 6.958767 8.857347 7.538846 5.152521 48 H 6.700826 8.106802 9.918428 8.081794 5.696710 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976521 4.522267 0.000000 45 H 4.562971 7.192362 6.079100 1.773114 0.000000 46 H 3.491174 6.396892 6.059442 4.762527 4.399947 47 H 4.892509 6.874096 5.986097 4.910841 4.820452 48 H 3.549990 5.132957 4.547084 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917022350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000038 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1693. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3328 1988. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3504. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2792 367. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000071 -0.000000357 -0.000000269 2 9 0.000000206 0.000000379 0.000000268 3 9 0.000000450 0.000001044 0.000000262 4 8 0.000000177 0.000000135 0.000000019 5 7 -0.000000196 0.000000110 0.000000558 6 7 -0.000000056 0.000000009 0.000000538 7 7 0.000000117 0.000000188 0.000001045 8 7 -0.000000095 -0.000000205 -0.000000449 9 7 -0.000000442 -0.000001065 -0.000000582 10 6 -0.000000082 0.000000121 0.000000781 11 6 -0.000000069 0.000000114 0.000000758 12 6 -0.000000039 -0.000000000 0.000000265 13 6 0.000000023 0.000000367 -0.000000005 14 6 0.000000103 0.000000033 -0.000000221 15 6 0.000000232 0.000000382 -0.000000360 16 6 0.000000156 -0.000000060 -0.000000126 17 6 -0.000000259 -0.000000528 -0.000000417 18 6 -0.000000148 -0.000000388 -0.000000332 19 6 -0.000000285 -0.000000982 -0.000000456 20 6 -0.000000167 -0.000000628 -0.000000379 21 6 -0.000000289 -0.000000825 -0.000000430 22 6 -0.000000282 -0.000001040 -0.000000512 23 6 -0.000000303 -0.000000856 -0.000000434 24 6 -0.000000162 -0.000000577 -0.000000333 25 6 -0.000000189 -0.000000449 -0.000000436 26 6 0.000000132 0.000000487 0.000000143 27 6 0.000000239 0.000000665 0.000000217 28 6 0.000000246 0.000000908 0.000000394 29 6 0.000000407 0.000000978 0.000000312 30 6 0.000000285 0.000000815 0.000000360 31 6 0.000000177 0.000000553 0.000000338 32 1 -0.000000165 -0.000000012 0.000000875 33 1 0.000000002 0.000000398 0.000000720 34 1 0.000000012 -0.000000028 0.000000070 35 1 0.000000066 0.000000191 -0.000000135 36 1 -0.000000233 -0.000000746 -0.000000503 37 1 -0.000000342 -0.000000972 -0.000000424 38 1 -0.000000421 -0.000001188 -0.000000497 39 1 -0.000000138 -0.000000484 -0.000000434 40 1 -0.000000044 -0.000000246 -0.000000393 41 1 0.000000201 0.000000622 0.000000129 42 1 0.000000421 0.000001180 0.000000416 43 1 0.000000289 0.000000882 0.000000384 44 1 -0.000000043 0.000000124 0.000000351 45 1 -0.000000074 -0.000000154 0.000000250 46 1 0.000000188 0.000000322 -0.000000434 47 1 0.000000189 0.000000265 -0.000000560 48 1 0.000000272 0.000000518 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001188 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000044 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= -5.91D-12 DEPred=-2.53D-11 R= 2.33D-01 Trust test= 2.33D-01 RLast= 1.02D-04 DXMaxT set to 5.30D-02 ITU= 0 -1 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 --- 0.00213 0.00312 0.00325 0.00389 0.00744 Eigenvalues --- 0.00947 0.01031 0.01264 0.01405 0.01630 Eigenvalues --- 0.01802 0.01886 0.02048 0.02077 0.02078 Eigenvalues --- 0.02139 0.02148 0.02173 0.02183 0.02190 Eigenvalues --- 0.02199 0.02211 0.02219 0.02224 0.02237 Eigenvalues --- 0.02243 0.02262 0.02266 0.02294 0.02408 Eigenvalues --- 0.02433 0.02499 0.03133 0.04564 0.04693 Eigenvalues --- 0.04863 0.05068 0.05393 0.05550 0.05614 Eigenvalues --- 0.05712 0.05787 0.06000 0.06660 0.07151 Eigenvalues --- 0.07358 0.08489 0.08772 0.09699 0.12707 Eigenvalues --- 0.15086 0.15289 0.15698 0.15865 0.15944 Eigenvalues --- 0.15997 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16016 0.16047 0.16126 0.16771 0.18171 Eigenvalues --- 0.19060 0.19626 0.20633 0.21686 0.22103 Eigenvalues --- 0.22272 0.22935 0.22952 0.23376 0.23812 Eigenvalues --- 0.24066 0.24508 0.24611 0.24932 0.24991 Eigenvalues --- 0.25016 0.25342 0.25498 0.25759 0.26655 Eigenvalues --- 0.27280 0.27590 0.29358 0.29798 0.30864 Eigenvalues --- 0.32308 0.33511 0.34292 0.34455 0.34529 Eigenvalues --- 0.34575 0.34648 0.34739 0.34799 0.35329 Eigenvalues --- 0.35419 0.35447 0.35456 0.35486 0.35498 Eigenvalues --- 0.35677 0.35849 0.35966 0.36419 0.36595 Eigenvalues --- 0.39627 0.40364 0.41118 0.41784 0.42416 Eigenvalues --- 0.42992 0.43721 0.45488 0.45768 0.46658 Eigenvalues --- 0.46683 0.46928 0.46987 0.47419 0.47662 Eigenvalues --- 0.48035 0.48172 0.49405 0.51486 0.52499 Eigenvalues --- 0.52948 0.54273 0.54382 0.56400 0.59558 Eigenvalues --- 0.63568 0.67784 1.26539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.67575671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13493228D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64832 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 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2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.814609D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974691 6.690762 2 9 0 -2.005712 10.809890 2.800685 3 9 0 2.376877 9.376338 -0.045209 4 8 0 1.082203 8.429159 4.468247 5 7 0 1.113727 11.197465 5.094417 6 7 0 2.110726 10.925706 5.960581 7 7 0 2.709684 12.600558 4.564304 8 7 0 -0.487484 7.381432 6.489833 9 7 0 3.762027 4.214166 11.976206 10 6 0 3.041273 11.791811 5.602534 11 6 0 1.488472 12.192830 4.270735 12 6 0 -0.111224 10.433398 5.111894 13 6 0 -0.056027 9.193830 4.178893 14 6 0 -1.351087 8.339123 4.375557 15 6 0 -1.359640 7.114142 3.454092 16 6 0 -1.472871 7.892056 5.805474 17 6 0 -2.183146 7.278341 8.048181 18 6 0 -0.863339 7.033940 7.768629 19 6 0 2.979138 4.695371 11.264640 20 6 0 0.124099 6.441116 8.680367 21 6 0 -0.114196 6.366081 10.060063 22 6 0 0.815949 5.792522 10.910347 23 6 0 2.015210 5.286091 10.390444 24 6 0 2.268742 5.363333 9.014991 25 6 0 1.329049 5.936224 8.173050 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179769 9.297353 1.971188 28 6 0 1.290964 9.730388 0.659121 29 6 0 0.322968 10.513899 0.051130 30 6 0 -0.795763 10.871923 0.795767 31 6 0 -0.904815 10.438426 2.106543 32 1 0 3.992241 11.844986 6.115390 33 1 0 0.847764 12.585372 3.493314 34 1 0 0.913498 7.994718 5.326203 35 1 0 -2.211900 8.970717 4.138449 36 1 0 -2.733203 7.070674 8.954774 37 1 0 -1.027608 6.774963 10.479588 38 1 0 0.624855 5.741227 11.976799 39 1 0 3.197457 4.972072 8.613625 40 1 0 1.520229 5.990353 7.107178 41 1 0 1.956270 8.687224 2.415415 42 1 0 0.444777 10.833867 -0.977529 43 1 0 -1.585666 11.482752 0.372735 44 1 0 -0.939443 11.086316 4.830995 45 1 0 -0.257531 10.108595 6.143623 46 1 0 -0.475117 6.499512 3.636291 47 1 0 -2.250846 6.507583 3.634412 48 1 0 -1.360420 7.421574 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709545 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436666 3.891314 5.597124 2.838415 0.000000 6 N 5.915077 5.190704 6.208130 3.085071 1.348369 7 N 7.622600 5.343389 5.635066 4.478671 2.190152 8 N 2.553890 5.260148 7.408845 2.765585 4.367284 9 N 9.343900 12.687024 13.156028 9.017598 10.155736 10 C 7.197945 5.855474 6.178424 4.053639 2.080111 11 C 6.593037 4.035207 5.229652 3.790683 1.345227 12 C 4.083236 3.012062 5.822690 2.419819 1.443817 13 C 4.030936 2.883119 4.878049 1.401433 2.494205 14 C 2.844724 3.002240 5.875091 2.436718 3.842159 15 C 3.713292 3.808268 5.596802 2.953028 5.047943 16 C 1.735557 4.222136 7.159200 2.933438 4.256973 17 C 1.713547 6.327680 9.523568 4.980242 5.912159 18 C 2.541054 6.343759 8.777351 4.077289 5.328709 19 C 8.184604 11.570420 12.255074 7.983138 9.155798 20 C 3.980310 7.628430 9.477669 4.755232 6.038316 21 C 4.696554 8.719165 10.834371 6.079150 7.036171 22 C 6.070422 9.944966 11.632043 6.965873 7.945257 23 C 6.760363 10.211983 11.214444 6.769179 7.987797 24 C 6.292556 9.303415 9.909749 5.610708 7.123345 25 C 4.977692 7.983455 8.970624 4.472273 6.099590 26 C 5.258510 2.373359 3.623314 2.355569 3.015539 27 C 6.417900 3.622585 2.346308 2.645484 3.656411 28 C 7.586999 4.076726 1.341878 4.030660 4.674995 29 C 7.831496 3.615303 2.349865 4.943025 5.150466 30 C 6.916896 2.342547 3.606890 4.793846 4.714925 31 C 5.596670 1.353438 4.065411 3.682804 3.684840 32 H 7.980651 6.930666 6.830563 4.780091 3.122100 33 H 6.782832 3.431384 5.015698 4.275460 2.135545 34 H 4.110055 4.777575 5.736063 0.976365 3.217360 35 H 2.840965 2.283567 6.222892 3.354574 4.114860 36 H 2.448668 7.237665 10.603240 6.044148 6.836054 37 H 4.420603 8.729425 11.363494 6.582088 7.289986 38 H 6.768008 10.807973 12.681178 7.988272 8.796403 39 H 7.118213 9.743889 9.749170 5.797406 7.448643 40 H 4.920741 7.362478 7.959609 3.619889 5.597362 41 H 6.556614 4.511258 2.589683 2.246043 3.766728 42 H 8.865273 4.503374 2.593573 5.987103 6.119495 43 H 7.356768 2.554237 4.507039 5.763260 5.446319 44 H 4.151775 2.309870 6.139980 3.358440 2.072981 45 H 3.489196 3.837081 6.765940 2.724386 2.041279 46 H 4.206824 4.649765 5.473887 2.615518 5.169267 47 H 3.464301 4.389196 6.571543 3.936617 5.953735 48 H 4.608589 3.471783 4.877944 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426362 6.416294 0.000000 9 N 9.162932 11.241677 7.628251 0.000000 10 C 1.320702 1.357182 5.717593 9.927935 0.000000 11 C 2.201903 1.320524 5.654940 11.322650 2.084633 12 C 2.428929 3.599160 3.369687 10.039906 3.467600 13 C 3.296759 4.404939 2.968398 10.008631 4.285968 14 C 4.602918 5.889424 2.476519 10.046346 5.720083 15 C 5.731835 6.920457 3.169830 10.357015 6.772327 16 C 4.697793 6.419055 1.303868 8.888699 5.968816 17 C 6.008218 8.025159 2.305287 7.756522 7.324422 18 C 5.221105 7.349927 1.377438 6.859216 6.524975 19 C 8.228260 10.366248 6.483145 1.162239 9.078699 20 C 5.608518 7.846397 2.461030 5.390397 6.827364 21 C 6.522746 8.777606 3.730526 4.829850 7.698383 22 C 7.247497 9.497781 4.874886 3.508082 8.313628 23 C 7.172034 9.376973 5.086128 2.591339 8.142560 24 C 6.347786 8.507671 4.248050 3.509883 7.318948 25 C 5.513708 7.703411 2.867340 4.832066 6.620209 26 C 4.032523 4.368329 4.425232 11.345275 4.659879 27 C 4.408341 4.469458 5.183497 11.515522 4.782697 28 C 5.496023 5.049862 6.532815 12.830093 5.634748 29 C 6.187670 5.515369 7.205975 13.918377 6.311919 30 C 5.926708 5.429384 6.685877 13.787726 6.218846 31 C 4.917778 4.876475 5.360281 12.567064 5.442905 32 H 2.099795 2.149816 6.334940 9.624531 1.081753 33 H 3.230629 2.148021 6.151667 12.269045 3.144841 34 H 3.229006 5.002053 1.921693 8.162673 4.361388 35 H 5.082050 6.130178 3.320911 10.942716 6.139864 36 H 6.876781 8.915204 3.348994 7.712114 8.177483 37 H 6.891969 9.104696 4.071570 5.633662 8.093838 38 H 8.079698 10.312226 5.833898 3.489092 9.114817 39 H 6.607980 8.650360 4.888180 3.492866 7.456535 40 H 5.101086 7.181631 2.519351 5.646940 6.183401 41 H 4.195576 4.527642 4.927262 10.708769 4.579675 42 H 7.135908 6.242028 8.279488 14.920585 7.138394 43 H 6.722918 6.104815 7.446188 14.699344 6.989626 44 H 3.256576 3.959820 4.084382 10.971978 4.115712 45 H 2.511934 4.184315 2.758652 9.215214 3.742739 46 H 5.628508 6.944561 2.986744 9.629662 6.651281 47 H 6.629795 7.911757 3.467923 10.535651 7.733246 48 H 6.080014 6.931679 4.176795 11.319269 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788020 2.542723 1.564091 0.000000 15 C 5.879771 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204309 4.782158 4.813016 3.912256 4.670201 18 C 6.661863 4.379524 4.266507 3.668016 4.343728 19 C 10.360921 8.962789 8.925031 8.915562 9.256355 20 C 7.374861 5.359823 5.279503 4.930517 5.474339 21 C 8.368743 6.405268 6.525926 6.142996 6.763843 22 C 9.246657 7.484613 7.592213 7.340620 7.878806 23 C 9.242906 7.673303 7.625209 7.538688 7.927443 24 C 8.352174 6.826710 6.592807 6.594152 6.866883 25 C 7.375540 5.627579 5.337015 5.232400 5.557437 26 C 3.298164 2.514032 1.523566 2.534568 2.995631 27 C 3.710391 3.580683 2.532167 3.620003 3.662514 28 C 4.375659 4.720968 3.806714 4.767383 4.656426 29 C 4.688526 5.079993 4.350247 5.121794 5.096044 30 C 4.363247 4.392021 3.848213 4.420221 4.637409 31 C 3.672803 3.108367 2.562049 3.123244 3.615746 32 H 3.129314 4.453988 5.212209 6.623386 7.622730 33 H 1.081194 2.858400 3.576228 4.862502 5.899874 34 H 4.366778 2.653893 1.922023 2.480058 3.073657 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123992 5.740246 5.872317 4.948580 5.669750 37 H 8.615903 6.560186 6.818625 6.309551 7.041511 38 H 10.087241 8.347766 8.555197 8.272381 8.857745 39 H 8.597713 7.282553 6.933632 7.070184 7.209464 40 H 6.820347 5.136482 4.617543 4.606835 4.785560 41 H 3.993785 3.820295 2.723205 3.860303 3.814275 42 H 5.520902 6.127853 5.434079 6.172876 6.060655 43 H 5.014871 5.072942 4.697424 5.095097 5.350757 44 H 2.726359 1.091399 2.187958 2.814950 4.224995 45 H 3.301555 1.091499 2.176594 2.730011 4.173124 46 H 6.055747 4.217260 2.780181 2.167488 1.092404 47 H 6.834430 4.708817 3.511355 2.171037 1.093014 48 H 5.861763 4.237485 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719759 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941790 3.762217 2.451888 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860785 6.241047 5.752083 10.290043 6.760422 27 C 4.869611 7.232942 6.550393 10.525408 7.367877 28 C 6.123986 8.525267 7.902971 11.860791 8.747644 29 C 6.573551 8.983444 8.548522 12.909427 9.544152 30 C 5.868156 8.211953 7.959616 12.727803 9.090936 31 C 4.526454 6.850061 6.606926 11.486449 7.762237 32 H 6.751974 7.919933 7.032497 8.868943 7.123443 33 H 5.723517 7.622192 7.212807 11.277782 8.073481 34 H 2.436185 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260396 4.329888 9.798370 5.699544 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826333 2.738685 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777507 4.032293 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761656 6.903005 42 H 7.638112 10.050432 9.625273 13.927484 10.614803 43 H 6.513100 8.771917 8.661000 13.621291 9.867023 44 H 3.381930 5.137874 5.005720 9.878828 6.125901 45 H 2.550381 3.917355 3.530035 8.124274 4.475613 46 H 2.764064 4.794655 4.184800 8.566126 5.079880 47 H 2.689893 4.481072 4.392491 9.426411 5.577315 48 H 3.434239 5.704168 5.400072 10.234685 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033781 9.075264 9.029449 7.920551 6.709398 27 C 8.700379 9.608577 9.363335 8.141102 7.055676 28 C 10.083191 10.991818 10.722637 9.478807 8.417616 29 C 10.843165 11.851456 11.708760 10.519751 9.377254 30 C 10.324453 11.432526 11.452550 10.358156 9.126897 31 C 8.970371 10.102099 10.183129 9.140825 7.877975 32 H 7.902004 8.349417 8.074889 7.306843 6.800002 33 H 9.095446 10.057643 10.110036 9.201409 8.145105 34 H 5.110581 6.003485 5.847817 4.729485 3.537600 35 H 6.800736 8.070154 8.398355 7.541223 6.166399 36 H 2.928705 4.249048 5.271936 5.285650 4.289518 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253192 9.046739 8.670194 7.395965 6.411846 42 H 11.920654 12.917992 12.746563 11.537072 10.416426 43 H 11.053952 12.214242 12.317443 11.269087 10.005221 44 H 7.092587 8.250101 8.560376 7.781439 6.545138 45 H 5.418990 6.519393 6.815965 6.094614 4.903518 46 H 6.435287 7.421494 7.300185 6.144110 4.914723 47 H 6.773056 7.928163 8.083022 7.119453 5.808729 48 H 7.826868 8.928787 8.928320 7.816194 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632364 5.619149 6.445098 7.211837 7.222895 33 H 3.133940 3.638428 4.047223 4.051548 3.593584 34 H 3.193906 3.608862 4.993665 5.875491 5.632471 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295015 8.309027 9.596138 10.023515 9.207202 37 H 8.337200 9.144825 10.514365 11.160485 10.517377 38 H 10.054510 10.633259 12.018608 12.848778 12.383766 39 H 8.143518 8.179309 9.463109 10.596738 10.577001 40 H 5.888126 6.118052 7.457739 8.466624 8.308276 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983709 4.921157 4.976791 4.043473 45 H 3.459559 4.486999 5.711449 6.133492 5.428806 46 H 3.321162 3.652277 4.735097 5.441105 5.223922 47 H 4.005066 4.724219 5.637663 5.959446 5.405797 48 H 2.663179 3.187430 3.925584 4.235470 3.849013 31 32 33 34 35 31 C 0.000000 32 H 6.483087 0.000000 33 H 3.099039 4.160671 0.000000 34 H 4.432176 4.992598 4.943471 0.000000 35 H 2.826885 7.117659 4.779484 3.483023 0.000000 36 H 7.847486 8.722829 8.547676 5.226740 5.203740 37 H 9.140236 8.363626 9.278248 5.640307 6.814244 38 H 11.037460 9.107759 10.902363 7.027941 8.939604 39 H 9.436726 7.355937 9.471060 5.015975 8.079450 40 H 7.118465 6.432046 7.550265 2.749086 5.623585 41 H 3.368667 5.273182 4.193591 3.168537 4.519165 42 H 3.389583 7.994771 4.818569 6.929466 6.058257 43 H 2.135477 8.013884 4.107963 6.553552 4.569801 44 H 2.800643 5.152354 2.688990 3.638213 2.564083 45 H 4.101925 4.590905 3.792129 2.551071 3.022424 46 H 4.247330 7.394411 6.229619 2.649471 3.061933 47 H 4.426930 8.580166 6.823548 3.884173 2.514479 48 H 3.065670 7.872803 5.720514 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306850 0.000000 38 H 4.709205 2.457821 0.000000 39 H 6.300257 4.958166 4.303582 0.000000 40 H 4.761553 4.298864 4.957516 2.473736 0.000000 41 H 8.207777 8.808584 10.093147 7.332170 5.429170 42 H 11.086561 12.243698 13.920561 11.572732 9.485711 43 H 9.717750 11.163475 13.134146 11.540342 9.228529 44 H 6.028973 7.106485 9.059774 8.294951 6.099166 45 H 4.822913 5.523288 7.340194 6.664962 4.587895 46 H 5.806156 6.871087 8.446834 6.371400 4.035804 47 H 5.371778 6.958752 8.857335 7.538857 5.152537 48 H 6.700820 8.106798 9.918424 8.081797 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976516 4.522261 0.000000 45 H 4.562976 7.192362 6.079095 1.773114 0.000000 46 H 3.491170 6.396887 6.059439 4.762529 4.399948 47 H 4.892506 6.874090 5.986093 4.910844 4.820450 48 H 3.549986 5.132951 4.547079 4.414828 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918268379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000020 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2652 425. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2208 1157. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000133 -0.000000278 -0.000000312 2 9 0.000000107 0.000000446 0.000000182 3 9 0.000000384 0.000001075 0.000000309 4 8 0.000000095 0.000000253 -0.000000160 5 7 0.000000123 0.000000021 0.000000456 6 7 -0.000000228 0.000000046 0.000000701 7 7 -0.000000103 0.000000332 0.000000851 8 7 -0.000000124 -0.000000117 -0.000000252 9 7 -0.000000408 -0.000001050 -0.000000550 10 6 -0.000000080 -0.000000142 0.000000716 11 6 -0.000000160 0.000000300 0.000000894 12 6 0.000000103 0.000000070 0.000000303 13 6 0.000000072 0.000000301 0.000000137 14 6 0.000000106 0.000000089 -0.000000160 15 6 0.000000150 0.000000274 -0.000000351 16 6 0.000000001 -0.000000256 -0.000000292 17 6 -0.000000093 -0.000000503 -0.000000496 18 6 -0.000000101 -0.000000585 -0.000000251 19 6 -0.000000097 -0.000001169 -0.000000295 20 6 -0.000000187 -0.000000553 -0.000000415 21 6 -0.000000325 -0.000000826 -0.000000567 22 6 -0.000000465 -0.000000888 -0.000000412 23 6 -0.000000367 -0.000000789 -0.000000495 24 6 -0.000000235 -0.000000564 -0.000000686 25 6 -0.000000163 -0.000000451 -0.000000367 26 6 0.000000276 0.000000463 0.000000175 27 6 0.000000232 0.000000647 0.000000242 28 6 0.000000331 0.000000897 0.000000261 29 6 0.000000373 0.000000996 0.000000367 30 6 0.000000264 0.000000818 0.000000380 31 6 0.000000170 0.000000598 0.000000173 32 1 -0.000000109 -0.000000012 0.000000891 33 1 0.000000064 0.000000382 0.000000812 34 1 -0.000000025 0.000000014 0.000000069 35 1 0.000000112 0.000000168 -0.000000087 36 1 -0.000000212 -0.000000726 -0.000000472 37 1 -0.000000313 -0.000000934 -0.000000405 38 1 -0.000000395 -0.000001172 -0.000000433 39 1 -0.000000109 -0.000000535 -0.000000412 40 1 -0.000000055 -0.000000308 -0.000000340 41 1 0.000000227 0.000000600 0.000000172 42 1 0.000000434 0.000001173 0.000000434 43 1 0.000000303 0.000000872 0.000000393 44 1 0.000000007 0.000000039 0.000000382 45 1 -0.000000117 -0.000000100 0.000000253 46 1 0.000000202 0.000000321 -0.000000437 47 1 0.000000200 0.000000252 -0.000000581 48 1 0.000000266 0.000000510 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001173 RMS 0.000000454 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 0.000000056 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= 2.46D-11 DEPred=-7.81D-12 R=-3.14D+00 Trust test=-3.14D+00 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 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 --- 0.00216 0.00304 0.00327 0.00418 0.00760 Eigenvalues --- 0.00960 0.01034 0.01252 0.01383 0.01629 Eigenvalues --- 0.01802 0.01888 0.02049 0.02078 0.02078 Eigenvalues --- 0.02139 0.02150 0.02172 0.02183 0.02191 Eigenvalues --- 0.02199 0.02210 0.02219 0.02225 0.02237 Eigenvalues --- 0.02243 0.02262 0.02266 0.02297 0.02419 Eigenvalues --- 0.02429 0.02499 0.03140 0.04576 0.04687 Eigenvalues --- 0.04849 0.05067 0.05412 0.05558 0.05609 Eigenvalues --- 0.05776 0.05827 0.06007 0.06666 0.07091 Eigenvalues --- 0.07374 0.08484 0.08750 0.09702 0.12694 Eigenvalues --- 0.15060 0.15283 0.15733 0.15864 0.15945 Eigenvalues --- 0.15998 0.16000 0.16002 0.16006 0.16009 Eigenvalues --- 0.16016 0.16046 0.16125 0.16764 0.18280 Eigenvalues --- 0.19041 0.19484 0.20490 0.21741 0.22098 Eigenvalues --- 0.22292 0.22911 0.22947 0.23381 0.23806 Eigenvalues --- 0.24034 0.24442 0.24600 0.24926 0.24990 Eigenvalues --- 0.25021 0.25326 0.25503 0.25756 0.26757 Eigenvalues --- 0.27227 0.27621 0.29355 0.29798 0.30771 Eigenvalues --- 0.32360 0.33488 0.34303 0.34449 0.34531 Eigenvalues --- 0.34571 0.34648 0.34742 0.34798 0.35329 Eigenvalues --- 0.35420 0.35451 0.35456 0.35487 0.35496 Eigenvalues --- 0.35680 0.35847 0.35966 0.36428 0.36685 Eigenvalues --- 0.39649 0.40444 0.41200 0.41865 0.42406 Eigenvalues --- 0.42971 0.43741 0.45449 0.45579 0.46616 Eigenvalues --- 0.46708 0.46920 0.47023 0.47409 0.47675 Eigenvalues --- 0.48024 0.48169 0.49267 0.51457 0.52443 Eigenvalues --- 0.52702 0.54225 0.54311 0.56394 0.59516 Eigenvalues --- 0.63495 0.67802 1.26552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.44662864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15528831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 0.00000 0.00000 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0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 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=-1.623821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963369 7.974693 6.690760 2 9 0 -2.005712 10.809885 2.800684 3 9 0 2.376890 9.376355 -0.045201 4 8 0 1.082205 8.429153 4.468244 5 7 0 1.113720 11.197465 5.094416 6 7 0 2.110734 10.925700 5.960561 7 7 0 2.709654 12.600586 4.564309 8 7 0 -0.487483 7.381421 6.489828 9 7 0 3.762020 4.214159 11.976211 10 6 0 3.041266 11.791821 5.602517 11 6 0 1.488442 12.192850 4.270750 12 6 0 -0.111225 10.433388 5.111898 13 6 0 -0.056025 9.193824 4.178893 14 6 0 -1.351084 8.339114 4.375552 15 6 0 -1.359633 7.114134 3.454087 16 6 0 -1.472870 7.892046 5.805469 17 6 0 -2.183143 7.278346 8.048181 18 6 0 -0.863337 7.033937 7.768627 19 6 0 2.979133 4.695365 11.264643 20 6 0 0.124100 6.441113 8.680366 21 6 0 -0.114178 6.366119 10.060067 22 6 0 0.815964 5.792560 10.910352 23 6 0 2.015206 5.286087 10.390445 24 6 0 2.268722 5.363288 9.014987 25 6 0 1.329031 5.936181 8.173045 26 6 0 0.063087 9.648903 2.729765 27 6 0 1.179776 9.297359 1.971191 28 6 0 1.290973 9.730399 0.659126 29 6 0 0.322977 10.513910 0.051135 30 6 0 -0.795757 10.871927 0.795770 31 6 0 -0.904812 10.438425 2.106544 32 1 0 3.992242 11.844996 6.115360 33 1 0 0.847719 12.585401 3.493346 34 1 0 0.913501 7.994710 5.326200 35 1 0 -2.211898 8.970707 4.138444 36 1 0 -2.733197 7.070684 8.954777 37 1 0 -1.027575 6.775035 10.479593 38 1 0 0.624885 5.741296 11.976809 39 1 0 3.197422 4.971994 8.613618 40 1 0 1.520197 5.990279 7.107169 41 1 0 1.956277 8.687231 2.415418 42 1 0 0.444789 10.833881 -0.977522 43 1 0 -1.585660 11.482756 0.372738 44 1 0 -0.939449 11.086301 4.831005 45 1 0 -0.257525 10.108581 6.143627 46 1 0 -0.475110 6.499504 3.636287 47 1 0 -2.250839 6.507573 3.634404 48 1 0 -1.360411 7.421567 2.405469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907964 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240740 4.790051 0.000000 5 N 5.436656 3.891309 5.597116 2.838421 0.000000 6 N 5.915078 5.190699 6.208099 3.085065 1.348369 7 N 7.622589 5.343375 5.635067 4.478690 2.190152 8 N 2.553891 5.260149 7.408847 2.765586 4.367290 9 N 9.343900 12.687025 13.156033 9.017602 10.155744 10 C 7.197944 5.855464 6.178398 4.053644 2.080111 11 C 6.593021 4.035195 5.229667 3.790706 1.345227 12 C 4.083224 3.012066 5.822689 2.419819 1.443817 13 C 4.030932 2.883121 4.878049 1.401433 2.494206 14 C 2.844724 3.002242 5.875093 2.436718 3.842160 15 C 3.713299 3.808271 5.596808 2.953026 5.047945 16 C 1.735557 4.222136 7.159202 2.933439 4.256975 17 C 1.713547 6.327675 9.523569 4.980241 5.912150 18 C 2.541054 6.343757 8.777352 4.077289 5.328707 19 C 8.184603 11.570420 12.255078 7.983141 9.155805 20 C 3.980310 7.628428 9.477670 4.755233 6.038316 21 C 4.696555 8.719151 10.834361 6.079138 7.036144 22 C 6.070422 9.944955 11.632035 6.965864 7.945235 23 C 6.760362 10.211983 11.214448 6.769182 7.987802 24 C 6.292555 9.303427 9.909764 5.610724 7.123378 25 C 4.977690 7.983468 8.970640 4.472290 6.099624 26 C 5.258507 2.373360 3.623314 2.355569 3.015535 27 C 6.417899 3.622586 2.346308 2.645482 3.656405 28 C 7.586999 4.076727 1.341878 4.030658 4.674987 29 C 7.831495 3.615303 2.349865 4.943024 5.150457 30 C 6.916894 2.342546 3.606890 4.793845 4.714917 31 C 5.596666 1.353438 4.065411 3.682803 3.684833 32 H 7.980655 6.930655 6.830525 4.780092 3.122100 33 H 6.782807 3.431371 5.015741 4.275489 2.135545 34 H 4.110055 4.777577 5.736061 0.976365 3.217366 35 H 2.840964 2.283569 6.222893 3.354573 4.114859 36 H 2.448669 7.237659 10.603241 6.044147 6.836042 37 H 4.420604 8.729399 11.363474 6.582066 7.289935 38 H 6.768008 10.807955 12.681163 7.988257 8.796366 39 H 7.118211 9.743909 9.749196 5.797432 7.448696 40 H 4.920738 7.362502 7.959638 3.619926 5.597426 41 H 6.556614 4.511258 2.589683 2.246041 3.766724 42 H 8.865272 4.503374 2.593573 5.987102 6.119486 43 H 7.356765 2.554236 4.507039 5.763260 5.446310 44 H 4.151752 2.309876 6.139984 3.358440 2.072980 45 H 3.489187 3.837089 6.765936 2.724383 2.041280 46 H 4.206830 4.649769 5.473895 2.615517 5.169270 47 H 3.464312 4.389198 6.571550 3.936616 5.953737 48 H 4.608595 3.471787 4.877950 3.352111 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426372 6.416307 0.000000 9 N 9.162945 11.241704 7.628251 0.000000 10 C 1.320702 1.357182 5.717607 9.927961 0.000000 11 C 2.201903 1.320524 5.654949 11.322667 2.084632 12 C 2.428930 3.599160 3.369684 10.039902 3.467600 13 C 3.296753 4.404946 2.968398 10.008631 4.285967 14 C 4.602919 5.889428 2.476519 10.046347 5.720085 15 C 5.731831 6.920465 3.169829 10.357016 6.772328 16 C 4.697800 6.419060 1.303868 8.888699 5.968824 17 C 6.008221 8.025152 2.305287 7.756521 7.324424 18 C 5.221113 7.349932 1.377438 6.859215 6.524984 19 C 8.228273 10.366273 6.483146 1.162239 9.078724 20 C 5.608527 7.846408 2.461030 5.390397 6.827378 21 C 6.522727 8.777583 3.730522 4.829850 7.698365 22 C 7.247482 9.497766 4.874883 3.508083 8.313617 23 C 7.172046 9.376994 5.086128 2.591339 8.142582 24 C 6.347827 8.507728 4.248053 3.509883 7.319003 25 C 5.513750 7.703466 2.867344 4.832066 6.620263 26 C 4.032507 4.368329 4.425232 11.345277 4.659866 27 C 4.408316 4.469462 5.183498 11.515525 4.782679 28 C 5.495995 5.049859 6.532817 12.830096 5.634723 29 C 6.187645 5.515358 7.205977 13.918380 6.311893 30 C 5.926689 5.429369 6.685878 13.787728 6.218824 31 C 4.917764 4.876465 5.360282 12.567065 5.442889 32 H 2.099795 2.149816 6.334956 9.624565 1.081753 33 H 3.230629 2.148021 6.151673 12.269060 3.144841 34 H 3.229006 5.002072 1.921696 8.162676 4.361397 35 H 5.082052 6.130175 3.320910 10.942716 6.139864 36 H 6.876783 8.915192 3.348994 7.712110 8.177482 37 H 6.891927 9.104642 4.071563 5.633663 8.093793 38 H 8.079667 10.312190 5.833894 3.489092 9.114787 39 H 6.608042 8.650447 4.888184 3.492866 7.456619 40 H 5.101159 7.181719 2.519358 5.646941 6.183487 41 H 4.195550 4.527654 4.927263 10.708773 4.579660 42 H 7.135881 6.242015 8.279489 14.920588 7.138366 43 H 6.722901 6.104795 7.446189 14.699345 6.989603 44 H 3.256579 3.959815 4.084373 10.971969 4.115712 45 H 2.511941 4.184314 2.758648 9.215204 3.742743 46 H 5.628503 6.944576 2.986742 9.629663 6.651285 47 H 6.629794 7.911764 3.467922 10.535652 7.733248 48 H 6.080006 6.931685 4.176794 11.319269 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374607 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879781 3.914628 2.559267 1.532888 0.000000 16 C 5.442577 2.965390 2.519489 1.503118 2.479308 17 C 7.204296 4.782144 4.813011 3.912257 4.670207 18 C 6.661861 4.379515 4.266504 3.668016 4.343731 19 C 10.360936 8.962784 8.925031 8.915562 9.256356 20 C 7.374865 5.359814 5.279501 4.930517 5.474341 21 C 8.368715 6.405238 6.525911 6.142992 6.763849 22 C 9.246636 7.484587 7.592201 7.340616 7.878812 23 C 9.242918 7.673297 7.625208 7.538688 7.927444 24 C 8.352218 6.826724 6.592819 6.594155 6.866879 25 C 7.375583 5.627596 5.337029 5.232404 5.557432 26 C 3.298172 2.514032 1.523567 2.534570 2.995635 27 C 3.710406 3.580682 2.532167 3.620005 3.662519 28 C 4.375670 4.720967 3.806714 4.767385 4.656432 29 C 4.688528 5.079993 4.350247 5.121796 5.096051 30 C 4.363243 4.392022 3.848214 4.420223 4.637415 31 C 3.672800 3.108369 2.562050 3.123246 3.615750 32 H 3.129313 4.453988 5.212205 6.623388 7.622729 33 H 1.081194 2.858398 3.576244 4.862507 5.899890 34 H 4.366796 2.653891 1.922022 2.480058 3.073656 35 H 4.908383 2.738590 2.167764 1.093678 2.154428 36 H 8.123973 5.740230 5.872312 4.948580 5.669758 37 H 8.615846 6.560138 6.818598 6.309542 7.041519 38 H 10.087201 8.347730 8.555179 8.272376 8.857752 39 H 8.597784 7.282583 6.933654 7.070191 7.209457 40 H 6.820423 5.136523 4.617573 4.606844 4.785549 41 H 3.993807 3.820292 2.723204 3.860304 3.814279 42 H 5.520903 6.127853 5.434079 6.172878 6.060661 43 H 5.014861 5.072944 4.697425 5.095099 5.350762 44 H 2.726351 1.091399 2.187957 2.814946 4.224993 45 H 3.301552 1.091499 2.176595 2.730014 4.173126 46 H 6.055763 4.217260 2.780182 2.167488 1.092404 47 H 6.834438 4.708818 3.511356 2.171037 1.093014 48 H 5.861773 4.237487 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594517 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322951 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451889 2.423444 25 C 4.157099 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241044 5.752081 10.290044 6.760421 27 C 4.869612 7.232941 6.550393 10.525411 7.367877 28 C 6.123987 8.525267 7.902972 11.860794 8.747645 29 C 6.573553 8.983443 8.548522 12.909430 9.544152 30 C 5.868157 8.211950 7.959615 12.727805 9.090935 31 C 4.526454 6.850057 6.606924 11.486451 7.762236 32 H 6.751984 7.919941 7.032512 8.868976 7.123463 33 H 5.723515 7.622170 7.212800 11.277795 8.073480 34 H 2.436187 4.184682 3.169494 7.100537 3.779848 35 H 2.118643 4.260394 4.329887 9.798371 5.699543 36 H 3.490157 1.080555 2.214651 6.603661 2.938675 37 H 4.826327 2.738691 2.728249 4.582034 2.162193 38 H 6.863798 5.067707 4.646990 2.672758 3.406914 39 H 6.182558 5.881280 4.631996 2.674342 3.407062 40 H 3.777511 4.032288 2.684769 4.592373 2.151113 41 H 4.887107 7.130762 6.272196 9.761660 6.903006 42 H 7.638114 10.050431 9.625274 13.927487 10.614804 43 H 6.513101 8.771913 8.660999 13.621292 9.867022 44 H 3.381920 5.137851 5.005703 9.878818 6.125887 45 H 2.550380 3.917341 3.530024 8.124264 4.475601 46 H 2.764064 4.794661 4.184803 8.566127 5.079881 47 H 2.689894 4.481083 4.392496 9.426413 5.577319 48 H 3.434239 5.704174 5.400074 10.234685 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788677 2.410461 1.385673 0.000000 26 C 8.033767 9.075253 9.029450 7.920564 6.709413 27 C 8.700367 9.608568 9.363337 8.141116 7.055691 28 C 10.083180 10.991808 10.722640 9.478822 8.417631 29 C 10.843154 11.851446 11.708762 10.519765 9.377268 30 C 10.324440 11.432515 11.452551 10.358169 9.126911 31 C 8.970357 10.102088 10.183129 9.140838 7.877988 32 H 7.901993 8.349412 8.074919 7.306907 6.800063 33 H 9.095413 10.057618 10.110045 9.201450 8.145144 34 H 5.110571 6.003478 5.847819 4.729499 3.537617 35 H 6.800730 8.070150 8.398355 7.541226 6.166404 36 H 2.928709 4.249050 5.271932 5.285643 4.289511 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147212 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253181 9.046731 8.670197 7.395980 6.411862 42 H 11.920642 12.917982 12.746565 11.537086 10.416440 43 H 11.053939 12.214231 12.317443 11.269100 10.005234 44 H 7.092551 8.250069 8.560365 7.781448 6.545149 45 H 5.418955 6.519363 6.815954 6.094623 4.903531 46 H 6.435294 7.421501 7.300186 6.144104 4.914716 47 H 6.773070 7.928175 8.083024 7.119445 5.808720 48 H 7.826872 8.928791 8.928321 7.816191 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632347 5.619124 6.445065 7.211804 7.222869 33 H 3.133962 3.638466 4.047260 4.051573 3.593594 34 H 3.193905 3.608861 4.993664 5.875490 5.632471 35 H 2.760413 4.038209 4.995287 5.051055 4.097995 36 H 7.295011 8.309025 9.596137 10.023514 9.207199 37 H 8.337176 9.144803 10.514344 11.160462 10.517352 38 H 10.054493 10.633243 12.018592 12.848761 12.383748 39 H 8.143541 8.179335 9.463134 10.596762 10.577024 40 H 5.888155 6.118082 7.457767 8.466651 8.308302 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736128 3.983712 4.921161 4.976797 4.043479 45 H 3.459559 4.486996 5.711447 6.133492 5.428809 46 H 3.321167 3.652284 4.735105 5.441112 5.223929 47 H 4.005069 4.724225 5.637670 5.959453 5.405802 48 H 2.663183 3.187435 3.925590 4.235477 3.849020 31 32 33 34 35 31 C 0.000000 32 H 6.483069 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432176 4.992606 4.943493 0.000000 35 H 2.826886 7.117660 4.779479 3.483024 0.000000 36 H 7.847481 8.722836 8.547648 5.226740 5.203739 37 H 9.140211 8.363587 9.278186 5.640288 6.814234 38 H 11.037442 9.107734 10.902319 7.027928 8.939597 39 H 9.436748 7.356031 9.471128 5.015997 8.079457 40 H 7.118492 6.432137 7.550336 2.749123 5.623594 41 H 3.368667 5.273159 4.193634 3.168535 4.519166 42 H 3.389583 7.994733 4.818593 6.929466 6.058259 43 H 2.135477 8.013857 4.107962 6.553552 4.569803 44 H 2.800648 5.152355 2.688978 3.638211 2.564080 45 H 4.101929 4.590910 3.792122 2.551067 3.022431 46 H 4.247335 7.394411 6.229643 2.649469 3.061933 47 H 4.426934 8.580168 6.823558 3.884173 2.514478 48 H 3.065675 7.872796 5.720533 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306865 0.000000 38 H 4.709211 2.457822 0.000000 39 H 6.300248 4.958166 4.303582 0.000000 40 H 4.761543 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808563 10.093132 7.332197 5.429202 42 H 11.086560 12.243675 13.920544 11.572756 9.485737 43 H 9.717747 11.163450 13.134128 11.540364 9.228554 44 H 6.028947 7.106429 9.059731 8.294975 6.099198 45 H 4.822897 5.523234 7.340152 6.664986 4.587932 46 H 5.806163 6.871097 8.446844 6.371390 4.035788 47 H 5.371790 6.958774 8.857352 7.538841 5.152515 48 H 6.700827 8.106804 9.918430 8.081792 5.696707 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976522 4.522268 0.000000 45 H 4.562970 7.192362 6.079100 1.773114 0.000000 46 H 3.491176 6.396895 6.059444 4.762527 4.399947 47 H 4.892511 6.874097 5.986098 4.910840 4.820453 48 H 3.549990 5.132959 4.547086 4.414829 4.733945 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307194 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916438896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 993. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2415 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2454 2212. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 -0.000000355 -0.000000250 2 9 0.000000210 0.000000376 0.000000266 3 9 0.000000421 0.000001052 0.000000274 4 8 0.000000197 0.000000197 -0.000000114 5 7 -0.000000175 0.000000073 0.000000553 6 7 -0.000000095 0.000000101 0.000000652 7 7 0.000000065 0.000000188 0.000000991 8 7 -0.000000065 -0.000000233 -0.000000400 9 7 -0.000000435 -0.000001067 -0.000000576 10 6 -0.000000065 0.000000028 0.000000737 11 6 -0.000000050 0.000000164 0.000000781 12 6 0.000000029 -0.000000033 0.000000214 13 6 0.000000036 0.000000400 0.000000004 14 6 0.000000128 -0.000000026 -0.000000237 15 6 0.000000228 0.000000401 -0.000000344 16 6 0.000000025 -0.000000036 -0.000000138 17 6 -0.000000227 -0.000000526 -0.000000466 18 6 -0.000000129 -0.000000393 -0.000000284 19 6 -0.000000333 -0.000000950 -0.000000508 20 6 -0.000000166 -0.000000610 -0.000000431 21 6 -0.000000265 -0.000000842 -0.000000427 22 6 -0.000000207 -0.000001070 -0.000000538 23 6 -0.000000326 -0.000000846 -0.000000433 24 6 -0.000000199 -0.000000570 -0.000000288 25 6 -0.000000176 -0.000000464 -0.000000390 26 6 0.000000144 0.000000458 0.000000165 27 6 0.000000271 0.000000647 0.000000198 28 6 0.000000244 0.000000921 0.000000345 29 6 0.000000446 0.000000967 0.000000316 30 6 0.000000279 0.000000816 0.000000374 31 6 0.000000098 0.000000600 0.000000296 32 1 -0.000000159 -0.000000006 0.000000874 33 1 0.000000012 0.000000402 0.000000736 34 1 -0.000000015 -0.000000107 0.000000211 35 1 0.000000073 0.000000212 -0.000000138 36 1 -0.000000241 -0.000000757 -0.000000500 37 1 -0.000000362 -0.000000966 -0.000000421 38 1 -0.000000423 -0.000001192 -0.000000516 39 1 -0.000000153 -0.000000468 -0.000000423 40 1 -0.000000038 -0.000000243 -0.000000405 41 1 0.000000202 0.000000616 0.000000141 42 1 0.000000420 0.000001175 0.000000429 43 1 0.000000295 0.000000877 0.000000383 44 1 -0.000000057 0.000000133 0.000000353 45 1 -0.000000078 -0.000000151 0.000000263 46 1 0.000000201 0.000000324 -0.000000432 47 1 0.000000186 0.000000258 -0.000000563 48 1 0.000000273 0.000000526 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001192 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000053 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= -1.14D-11 DEPred=-1.62D-11 R= 7.00D-01 Trust test= 7.00D-01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 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 --- 0.00210 0.00314 0.00327 0.00393 0.00748 Eigenvalues --- 0.00950 0.01034 0.01236 0.01416 0.01630 Eigenvalues --- 0.01802 0.01890 0.02050 0.02078 0.02079 Eigenvalues --- 0.02139 0.02149 0.02174 0.02183 0.02191 Eigenvalues --- 0.02201 0.02211 0.02219 0.02227 0.02237 Eigenvalues --- 0.02243 0.02263 0.02267 0.02296 0.02414 Eigenvalues --- 0.02429 0.02499 0.03135 0.04570 0.04697 Eigenvalues --- 0.04866 0.05063 0.05409 0.05548 0.05610 Eigenvalues --- 0.05686 0.05788 0.06009 0.06665 0.07152 Eigenvalues --- 0.07344 0.08487 0.08778 0.09703 0.12705 Eigenvalues --- 0.15100 0.15293 0.15686 0.15878 0.15947 Eigenvalues --- 0.15997 0.16000 0.16002 0.16006 0.16009 Eigenvalues --- 0.16017 0.16050 0.16130 0.16779 0.18233 Eigenvalues --- 0.19046 0.19588 0.20637 0.21701 0.22103 Eigenvalues --- 0.22265 0.22902 0.22944 0.23383 0.23815 Eigenvalues --- 0.24052 0.24500 0.24614 0.24931 0.24990 Eigenvalues --- 0.25016 0.25347 0.25523 0.25756 0.26726 Eigenvalues --- 0.27214 0.27651 0.29375 0.29805 0.30819 Eigenvalues --- 0.32384 0.33527 0.34332 0.34453 0.34532 Eigenvalues --- 0.34573 0.34661 0.34773 0.34802 0.35329 Eigenvalues --- 0.35419 0.35455 0.35456 0.35488 0.35496 Eigenvalues --- 0.35680 0.35851 0.35966 0.36451 0.36745 Eigenvalues --- 0.39658 0.40430 0.41174 0.41830 0.42412 Eigenvalues --- 0.42994 0.43737 0.45490 0.45724 0.46638 Eigenvalues --- 0.46677 0.46924 0.47050 0.47419 0.47679 Eigenvalues --- 0.48017 0.48164 0.49353 0.51369 0.52370 Eigenvalues --- 0.53077 0.54250 0.54391 0.56402 0.59525 Eigenvalues --- 0.63628 0.67845 1.26553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.06113041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09990581D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64832 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 -0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 -0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 -0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11770 -0.00000 0.00000 -0.00001 -0.00001 3.11769 D3 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 0.00000 0.00000 -0.00000 -0.00000 -3.11195 D5 1.26012 0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 -0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10671 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00001 -0.00001 -1.57247 D15 2.56493 -0.00000 0.00000 -0.00002 -0.00002 2.56492 D16 0.52386 -0.00000 0.00000 -0.00002 -0.00002 0.52384 D17 1.52625 -0.00000 0.00000 -0.00002 -0.00002 1.52623 D18 -0.61955 -0.00000 0.00000 -0.00002 -0.00002 -0.61957 D19 -2.66062 -0.00000 0.00000 -0.00002 -0.00002 -2.66065 D20 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 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0.00000 0.00000 -0.00000 -0.00000 -1.07469 D48 -0.01481 -0.00000 0.00000 0.00000 0.00000 -0.01481 D49 -3.13958 -0.00000 0.00000 0.00000 0.00000 -3.13958 D50 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 D51 -1.05800 -0.00000 0.00000 0.00000 0.00000 -1.05800 D52 -2.11352 0.00000 0.00000 0.00000 0.00000 -2.11352 D53 1.04489 0.00000 0.00000 0.00000 0.00000 1.04489 D54 1.00530 0.00000 0.00000 -0.00000 -0.00000 1.00530 D55 3.10089 0.00000 0.00000 -0.00000 -0.00000 3.10089 D56 -1.09044 0.00000 0.00000 -0.00000 -0.00000 -1.09044 D57 -1.13255 -0.00000 0.00000 -0.00000 -0.00000 -1.13255 D58 0.96304 -0.00000 0.00000 -0.00000 -0.00000 0.96304 D59 3.05489 0.00000 0.00000 -0.00000 -0.00000 3.05489 D60 3.08475 -0.00000 0.00000 -0.00000 -0.00000 3.08475 D61 -1.10285 -0.00000 0.00000 -0.00000 -0.00000 -1.10285 D62 0.98900 -0.00000 0.00000 -0.00000 -0.00000 0.98900 D63 2.36157 0.00000 0.00000 0.00001 0.00001 2.36158 D64 -0.80685 0.00000 0.00000 0.00000 0.00000 -0.80685 D65 -1.77326 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 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 0.000022 0.000004 NO Predicted change in Energy=-1.187517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974691 6.690761 2 9 0 -2.005713 10.809890 2.800685 3 9 0 2.376878 9.376341 -0.045208 4 8 0 1.082203 8.429158 4.468247 5 7 0 1.113726 11.197464 5.094417 6 7 0 2.110726 10.925705 5.960580 7 7 0 2.709681 12.600560 4.564306 8 7 0 -0.487484 7.381430 6.489832 9 7 0 3.762027 4.214168 11.976207 10 6 0 3.041271 11.791811 5.602534 11 6 0 1.488469 12.192831 4.270738 12 6 0 -0.111224 10.433396 5.111894 13 6 0 -0.056027 9.193829 4.178893 14 6 0 -1.351086 8.339121 4.375556 15 6 0 -1.359639 7.114141 3.454091 16 6 0 -1.472871 7.892054 5.805473 17 6 0 -2.183146 7.278341 8.048180 18 6 0 -0.863339 7.033940 7.768628 19 6 0 2.979138 4.695372 11.264640 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114193 6.366087 10.060063 22 6 0 0.815952 5.792529 10.910347 23 6 0 2.015210 5.286092 10.390444 24 6 0 2.268740 5.363327 9.014990 25 6 0 1.329047 5.936218 8.173049 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179769 9.297354 1.971188 28 6 0 1.290965 9.730389 0.659121 29 6 0 0.322969 10.513901 0.051131 30 6 0 -0.795762 10.871924 0.795767 31 6 0 -0.904815 10.438426 2.106543 32 1 0 3.992240 11.844986 6.115389 33 1 0 0.847761 12.585374 3.493318 34 1 0 0.913498 7.994716 5.326202 35 1 0 -2.211900 8.970716 4.138448 36 1 0 -2.733202 7.070675 8.954774 37 1 0 -1.027603 6.774974 10.479588 38 1 0 0.624860 5.741239 11.976800 39 1 0 3.197452 4.972061 8.613624 40 1 0 1.520224 5.990342 7.107176 41 1 0 1.956270 8.687224 2.415415 42 1 0 0.444779 10.833869 -0.977528 43 1 0 -1.585665 11.482754 0.372736 44 1 0 -0.939443 11.086314 4.830997 45 1 0 -0.257530 10.108592 6.143624 46 1 0 -0.475117 6.499511 3.636289 47 1 0 -2.250845 6.507581 3.634410 48 1 0 -1.360419 7.421573 2.405473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709545 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436664 3.891313 5.597123 2.838415 0.000000 6 N 5.915076 5.190704 6.208128 3.085071 1.348369 7 N 7.622599 5.343388 5.635066 4.478672 2.190152 8 N 2.553890 5.260148 7.408845 2.765585 4.367284 9 N 9.343900 12.687024 13.156029 9.017598 10.155735 10 C 7.197944 5.855474 6.178423 4.053640 2.080111 11 C 6.593035 4.035206 5.229653 3.790685 1.345227 12 C 4.083235 3.012062 5.822690 2.419819 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002240 5.875091 2.436718 3.842159 15 C 3.713293 3.808268 5.596802 2.953028 5.047943 16 C 1.735557 4.222136 7.159200 2.933438 4.256973 17 C 1.713547 6.327679 9.523568 4.980242 5.912157 18 C 2.541054 6.343759 8.777351 4.077289 5.328707 19 C 8.184604 11.570419 12.255075 7.983138 9.155797 20 C 3.980310 7.628429 9.477669 4.755232 6.038314 21 C 4.696554 8.719162 10.834369 6.079148 7.036165 22 C 6.070422 9.944964 11.632041 6.965871 7.945252 23 C 6.760363 10.211983 11.214444 6.769179 7.987796 24 C 6.292556 9.303417 9.909751 5.610710 7.123348 25 C 4.977692 7.983457 8.970626 4.472275 6.099594 26 C 5.258510 2.373359 3.623314 2.355569 3.015539 27 C 6.417899 3.622585 2.346308 2.645483 3.656411 28 C 7.586999 4.076726 1.341879 4.030660 4.674994 29 C 7.831496 3.615303 2.349865 4.943025 5.150465 30 C 6.916896 2.342547 3.606890 4.793846 4.714925 31 C 5.596670 1.353438 4.065411 3.682803 3.684839 32 H 7.980651 6.930665 6.830561 4.780092 3.122100 33 H 6.782830 3.431384 5.015701 4.275462 2.135545 34 H 4.110055 4.777575 5.736063 0.976365 3.217360 35 H 2.840965 2.283568 6.222892 3.354574 4.114860 36 H 2.448668 7.237664 10.603240 6.044148 6.836052 37 H 4.420603 8.729421 11.363491 6.582084 7.289977 38 H 6.768008 10.807970 12.681175 7.988269 8.796395 39 H 7.118213 9.743891 9.749174 5.797409 7.448649 40 H 4.920740 7.362482 7.959613 3.619895 5.597371 41 H 6.556613 4.511258 2.589683 2.246043 3.766728 42 H 8.865273 4.503374 2.593573 5.987103 6.119494 43 H 7.356767 2.554237 4.507039 5.763260 5.446318 44 H 4.151772 2.309871 6.139981 3.358440 2.072981 45 H 3.489194 3.837082 6.765939 2.724385 2.041279 46 H 4.206825 4.649766 5.473888 2.615518 5.169267 47 H 3.464303 4.389196 6.571544 3.936617 5.953735 48 H 4.608590 3.471784 4.877944 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426363 6.416294 0.000000 9 N 9.162931 11.241676 7.628251 0.000000 10 C 1.320702 1.357182 5.717594 9.927934 0.000000 11 C 2.201903 1.320524 5.654940 11.322649 2.084633 12 C 2.428929 3.599160 3.369686 10.039904 3.467600 13 C 3.296759 4.404940 2.968398 10.008630 4.285968 14 C 4.602918 5.889424 2.476519 10.046346 5.720083 15 C 5.731835 6.920457 3.169829 10.357016 6.772327 16 C 4.697793 6.419055 1.303868 8.888699 5.968817 17 C 6.008217 8.025157 2.305287 7.756522 7.324420 18 C 5.221104 7.349926 1.377438 6.859216 6.524974 19 C 8.228259 10.366247 6.483145 1.162239 9.078698 20 C 5.608517 7.846396 2.461030 5.390397 6.827363 21 C 6.522740 8.777600 3.730525 4.829850 7.698376 22 C 7.247491 9.497775 4.874885 3.508083 8.313622 23 C 7.172032 9.376972 5.086127 2.591339 8.142559 24 C 6.347789 8.507676 4.248050 3.509883 7.318952 25 C 5.513712 7.703417 2.867340 4.832066 6.620214 26 C 4.032522 4.368329 4.425232 11.345275 4.659878 27 C 4.408339 4.469459 5.183497 11.515522 4.782696 28 C 5.496021 5.049862 6.532815 12.830093 5.634746 29 C 6.187668 5.515368 7.205975 13.918376 6.311917 30 C 5.926707 5.429383 6.685877 13.787726 6.218844 31 C 4.917777 4.876475 5.360281 12.567063 5.442904 32 H 2.099795 2.149816 6.334940 9.624530 1.081753 33 H 3.230629 2.148021 6.151667 12.269045 3.144841 34 H 3.229006 5.002055 1.921693 8.162673 4.361388 35 H 5.082050 6.130178 3.320911 10.942716 6.139864 36 H 6.876779 8.915201 3.348994 7.712113 8.177481 37 H 6.891959 9.104685 4.071569 5.633662 8.093828 38 H 8.079689 10.312217 5.833897 3.489092 9.114808 39 H 6.607987 8.650369 4.888180 3.492866 7.456544 40 H 5.101096 7.181642 2.519352 5.646940 6.183412 41 H 4.195574 4.527644 4.927262 10.708769 4.579674 42 H 7.135906 6.242027 8.279488 14.920585 7.138392 43 H 6.722916 6.104814 7.446188 14.699343 6.989624 44 H 3.256576 3.959820 4.084381 10.971976 4.115712 45 H 2.511934 4.184314 2.758651 9.215211 3.742739 46 H 5.628508 6.944563 2.986744 9.629663 6.651281 47 H 6.629795 7.911758 3.467923 10.535652 7.733246 48 H 6.080014 6.931679 4.176795 11.319269 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879772 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204307 4.782155 4.813015 3.912256 4.670202 18 C 6.661861 4.379523 4.266506 3.668016 4.343729 19 C 10.360920 8.962787 8.925031 8.915562 9.256355 20 C 7.374860 5.359821 5.279502 4.930517 5.474340 21 C 8.368737 6.405263 6.525923 6.142995 6.763844 22 C 9.246651 7.484608 7.592211 7.340619 7.878808 23 C 9.242905 7.673301 7.625208 7.538688 7.927443 24 C 8.352177 6.826711 6.592809 6.594152 6.866883 25 C 7.375544 5.627581 5.337017 5.232400 5.557436 26 C 3.298165 2.514032 1.523566 2.534568 2.995632 27 C 3.710392 3.580683 2.532167 3.620003 3.662514 28 C 4.375660 4.720968 3.806714 4.767383 4.656427 29 C 4.688526 5.079993 4.350247 5.121794 5.096045 30 C 4.363247 4.392021 3.848213 4.420222 4.637410 31 C 3.672803 3.108367 2.562049 3.123245 3.615746 32 H 3.129314 4.453988 5.212208 6.623386 7.622730 33 H 1.081194 2.858400 3.576230 4.862503 5.899876 34 H 4.366779 2.653892 1.922023 2.480058 3.073657 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123989 5.740243 5.872316 4.948580 5.669751 37 H 8.615893 6.560178 6.818620 6.309549 7.041512 38 H 10.087232 8.347760 8.555194 8.272380 8.857746 39 H 8.597721 7.282557 6.933635 7.070185 7.209464 40 H 6.820356 5.136488 4.617548 4.606837 4.785559 41 H 3.993787 3.820295 2.723205 3.860303 3.814275 42 H 5.520902 6.127853 5.434079 6.172876 6.060656 43 H 5.014871 5.072942 4.697424 5.095097 5.350758 44 H 2.726358 1.091399 2.187958 2.814950 4.224995 45 H 3.301555 1.091499 2.176594 2.730011 4.173124 46 H 6.055748 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511355 2.171037 1.093014 48 H 5.861764 4.237485 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451888 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860785 6.241047 5.752082 10.290042 6.760422 27 C 4.869611 7.232942 6.550393 10.525408 7.367877 28 C 6.123986 8.525267 7.902971 11.860791 8.747644 29 C 6.573551 8.983444 8.548522 12.909427 9.544152 30 C 5.868156 8.211953 7.959616 12.727803 9.090936 31 C 4.526454 6.850060 6.606925 11.486449 7.762236 32 H 6.751974 7.919932 7.032497 8.868942 7.123443 33 H 5.723517 7.622189 7.212805 11.277782 8.073479 34 H 2.436185 4.184682 3.169493 7.100534 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881283 4.631996 2.674342 3.407062 40 H 3.777507 4.032293 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761657 6.903005 42 H 7.638112 10.050432 9.625273 13.927484 10.614803 43 H 6.513100 8.771916 8.661000 13.621291 9.867022 44 H 3.381929 5.137871 5.005718 9.878825 6.125899 45 H 2.550381 3.917353 3.530033 8.124272 4.475611 46 H 2.764064 4.794656 4.184801 8.566127 5.079880 47 H 2.689893 4.481074 4.392493 9.426412 5.577316 48 H 3.434239 5.704169 5.400073 10.234685 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033778 9.075262 9.029449 7.920553 6.709400 27 C 8.700377 9.608575 9.363335 8.141103 7.055678 28 C 10.083189 10.991816 10.722637 9.478809 8.417618 29 C 10.843163 11.851454 11.708760 10.519753 9.377256 30 C 10.324450 11.432524 11.452550 10.358158 9.126899 31 C 8.970368 10.102097 10.183129 9.140827 7.877976 32 H 7.901998 8.349411 8.074889 7.306848 6.800007 33 H 9.095440 10.057638 10.110035 9.201413 8.145109 34 H 5.110579 6.003484 5.847816 4.729486 3.537603 35 H 6.800735 8.070153 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285649 4.289517 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253190 9.046738 8.670194 7.395967 6.411848 42 H 11.920652 12.917990 12.746563 11.537074 10.416428 43 H 11.053950 12.214240 12.317442 11.269089 10.005223 44 H 7.092581 8.250095 8.560374 7.781440 6.545139 45 H 5.418984 6.519388 6.815962 6.094614 4.903520 46 H 6.435288 7.421496 7.300186 6.144109 4.914722 47 H 6.773058 7.928165 8.083023 7.119453 5.808728 48 H 7.826869 8.928788 8.928321 7.816194 6.534863 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632363 5.619148 6.445096 7.211835 7.222893 33 H 3.133942 3.638431 4.047226 4.051550 3.593585 34 H 3.193906 3.608862 4.993665 5.875491 5.632471 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295014 8.309026 9.596138 10.023515 9.207202 37 H 8.337196 9.144821 10.514362 11.160481 10.517373 38 H 10.054507 10.633256 12.018605 12.848775 12.383763 39 H 8.143521 8.179313 9.463112 10.596741 10.577004 40 H 5.888130 6.118056 7.457743 8.466628 8.308280 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921158 4.976792 4.043474 45 H 3.459559 4.486999 5.711448 6.133492 5.428806 46 H 3.321163 3.652278 4.735098 5.441106 5.223923 47 H 4.005066 4.724220 5.637664 5.959447 5.405797 48 H 2.663179 3.187430 3.925584 4.235471 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483086 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992599 4.943473 0.000000 35 H 2.826885 7.117659 4.779484 3.483023 0.000000 36 H 7.847485 8.722828 8.547673 5.226740 5.203740 37 H 9.140232 8.363616 9.278238 5.640304 6.814243 38 H 11.037456 9.107750 10.902355 7.027938 8.939603 39 H 9.436729 7.355947 9.471067 5.015978 8.079451 40 H 7.118469 6.432057 7.550273 2.749091 5.623587 41 H 3.368667 5.273181 4.193595 3.168537 4.519165 42 H 3.389583 7.994768 4.818571 6.929466 6.058258 43 H 2.135477 8.013882 4.107963 6.553552 4.569802 44 H 2.800644 5.152354 2.688989 3.638213 2.564083 45 H 4.101925 4.590905 3.792128 2.551070 3.022425 46 H 4.247331 7.394411 6.229621 2.649471 3.061933 47 H 4.426931 8.580167 6.823550 3.884173 2.514479 48 H 3.065670 7.872802 5.720516 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306852 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761552 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808581 10.093145 7.332173 5.429175 42 H 11.086560 12.243694 13.920558 11.572735 9.485715 43 H 9.717750 11.163471 13.134143 11.540345 9.228533 44 H 6.028969 7.106476 9.059767 8.294954 6.099171 45 H 4.822910 5.523279 7.340186 6.664965 4.587901 46 H 5.806157 6.871089 8.446836 6.371399 4.035802 47 H 5.371780 6.958756 8.857338 7.538855 5.152534 48 H 6.700822 8.106799 9.918425 8.081797 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976517 4.522262 0.000000 45 H 4.562975 7.192362 6.079096 1.773114 0.000000 46 H 3.491170 6.396889 6.059440 4.762529 4.399948 47 H 4.892506 6.874091 5.986094 4.910844 4.820450 48 H 3.549986 5.132952 4.547080 4.414828 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918589955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000022 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3118 742. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2283 255. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000023 -0.000000305 -0.000000319 2 9 0.000000088 0.000000444 0.000000217 3 9 0.000000351 0.000001081 0.000000340 4 8 0.000000111 0.000000241 -0.000000153 5 7 -0.000000032 0.000000122 0.000000290 6 7 -0.000000062 -0.000000056 0.000000898 7 7 -0.000000335 0.000000210 0.000000847 8 7 -0.000000015 -0.000000128 -0.000000311 9 7 -0.000000326 -0.000001104 -0.000000476 10 6 -0.000000032 -0.000000053 0.000000652 11 6 0.000000077 0.000000449 0.000000853 12 6 0.000000034 -0.000000021 0.000000279 13 6 0.000000119 0.000000238 0.000000208 14 6 0.000000111 0.000000083 -0.000000114 15 6 0.000000147 0.000000275 -0.000000352 16 6 -0.000000176 -0.000000152 -0.000000394 17 6 -0.000000126 -0.000000483 -0.000000530 18 6 -0.000000201 -0.000000617 -0.000000068 19 6 -0.000000463 -0.000000942 -0.000000623 20 6 -0.000000163 -0.000000555 -0.000000423 21 6 -0.000000313 -0.000000834 -0.000000505 22 6 -0.000000267 -0.000000980 -0.000000478 23 6 -0.000000235 -0.000000867 -0.000000394 24 6 -0.000000259 -0.000000580 -0.000000465 25 6 -0.000000080 -0.000000504 -0.000000332 26 6 0.000000220 0.000000486 0.000000216 27 6 0.000000313 0.000000624 0.000000184 28 6 0.000000326 0.000000928 0.000000190 29 6 0.000000346 0.000000988 0.000000414 30 6 0.000000322 0.000000796 0.000000350 31 6 0.000000142 0.000000655 0.000000088 32 1 -0.000000131 -0.000000028 0.000000896 33 1 0.000000076 0.000000343 0.000000859 34 1 -0.000000029 0.000000028 0.000000053 35 1 0.000000109 0.000000174 -0.000000094 36 1 -0.000000193 -0.000000731 -0.000000480 37 1 -0.000000327 -0.000000924 -0.000000416 38 1 -0.000000416 -0.000001160 -0.000000476 39 1 -0.000000158 -0.000000508 -0.000000419 40 1 -0.000000065 -0.000000293 -0.000000376 41 1 0.000000232 0.000000593 0.000000190 42 1 0.000000432 0.000001164 0.000000456 43 1 0.000000313 0.000000860 0.000000408 44 1 -0.000000006 0.000000063 0.000000365 45 1 -0.000000119 -0.000000109 0.000000294 46 1 0.000000211 0.000000317 -0.000000435 47 1 0.000000204 0.000000257 -0.000000579 48 1 0.000000267 0.000000514 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001164 RMS 0.000000455 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 0.000000054 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= -3.87D-11 DEPred=-1.19D-11 R= 3.25D+00 Trust test= 3.25D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 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 --- 0.00215 0.00303 0.00328 0.00419 0.00764 Eigenvalues --- 0.00961 0.01034 0.01221 0.01397 0.01630 Eigenvalues --- 0.01803 0.01891 0.02050 0.02078 0.02080 Eigenvalues --- 0.02139 0.02150 0.02174 0.02183 0.02191 Eigenvalues --- 0.02201 0.02210 0.02219 0.02228 0.02237 Eigenvalues --- 0.02243 0.02263 0.02267 0.02297 0.02420 Eigenvalues --- 0.02428 0.02499 0.03142 0.04585 0.04695 Eigenvalues --- 0.04847 0.05064 0.05428 0.05560 0.05609 Eigenvalues --- 0.05743 0.05866 0.06015 0.06673 0.07106 Eigenvalues --- 0.07376 0.08477 0.08745 0.09711 0.12690 Eigenvalues --- 0.15106 0.15288 0.15732 0.15873 0.15945 Eigenvalues --- 0.15993 0.16001 0.16002 0.16006 0.16007 Eigenvalues --- 0.16018 0.16047 0.16127 0.16782 0.18368 Eigenvalues --- 0.19021 0.19465 0.20545 0.21775 0.22100 Eigenvalues --- 0.22324 0.22895 0.22946 0.23387 0.23813 Eigenvalues --- 0.24030 0.24464 0.24614 0.24930 0.24988 Eigenvalues --- 0.25019 0.25333 0.25523 0.25750 0.26774 Eigenvalues --- 0.27204 0.27696 0.29375 0.29792 0.30719 Eigenvalues --- 0.32405 0.33520 0.34346 0.34449 0.34531 Eigenvalues --- 0.34570 0.34672 0.34784 0.34799 0.35331 Eigenvalues --- 0.35420 0.35455 0.35456 0.35490 0.35498 Eigenvalues --- 0.35686 0.35849 0.35968 0.36462 0.36788 Eigenvalues --- 0.39651 0.40431 0.41114 0.41816 0.42405 Eigenvalues --- 0.42935 0.43805 0.45466 0.45753 0.46651 Eigenvalues --- 0.46705 0.46930 0.47061 0.47421 0.47679 Eigenvalues --- 0.48013 0.48168 0.49197 0.51369 0.52533 Eigenvalues --- 0.52761 0.54246 0.54350 0.56423 0.59488 Eigenvalues --- 0.63370 0.67875 1.26487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.74700847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14637725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 -0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 0.00000 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0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 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 0.000025 0.000004 NO Predicted change in Energy=-1.479431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963368 7.974696 6.690761 2 9 0 -2.005712 10.809884 2.800685 3 9 0 2.376891 9.376355 -0.045201 4 8 0 1.082207 8.429154 4.468245 5 7 0 1.113719 11.197467 5.094415 6 7 0 2.110735 10.925704 5.960558 7 7 0 2.709649 12.600592 4.564306 8 7 0 -0.487483 7.381420 6.489829 9 7 0 3.762017 4.214153 11.976210 10 6 0 3.041265 11.791828 5.602513 11 6 0 1.488437 12.192854 4.270748 12 6 0 -0.111224 10.433388 5.111898 13 6 0 -0.056024 9.193824 4.178893 14 6 0 -1.351082 8.339113 4.375553 15 6 0 -1.359631 7.114133 3.454088 16 6 0 -1.472869 7.892047 5.805470 17 6 0 -2.183142 7.278348 8.048182 18 6 0 -0.863337 7.033938 7.768628 19 6 0 2.979130 4.695360 11.264643 20 6 0 0.124100 6.441112 8.680367 21 6 0 -0.114177 6.366121 10.060068 22 6 0 0.815965 5.792560 10.910353 23 6 0 2.015205 5.286083 10.390445 24 6 0 2.268719 5.363282 9.014987 25 6 0 1.329029 5.936176 8.173045 26 6 0 0.063088 9.648903 2.729766 27 6 0 1.179777 9.297359 1.971192 28 6 0 1.290974 9.730399 0.659126 29 6 0 0.322978 10.513909 0.051136 30 6 0 -0.795756 10.871926 0.795770 31 6 0 -0.904811 10.438425 2.106544 32 1 0 3.992241 11.845004 6.115354 33 1 0 0.847712 12.585404 3.493346 34 1 0 0.913503 7.994710 5.326200 35 1 0 -2.211896 8.970706 4.138443 36 1 0 -2.733197 7.070687 8.954778 37 1 0 -1.027572 6.775041 10.479595 38 1 0 0.624887 5.741299 11.976810 39 1 0 3.197417 4.971984 8.613618 40 1 0 1.520194 5.990272 7.107169 41 1 0 1.956279 8.687231 2.415419 42 1 0 0.444789 10.833881 -0.977522 43 1 0 -1.585660 11.482755 0.372739 44 1 0 -0.939450 11.086300 4.831006 45 1 0 -0.257523 10.108581 6.143628 46 1 0 -0.475108 6.499504 3.636289 47 1 0 -2.250837 6.507572 3.634404 48 1 0 -1.360408 7.421565 2.405470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907962 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638187 4.240740 4.790052 0.000000 5 N 5.436655 3.891307 5.597115 2.838422 0.000000 6 N 5.915079 5.190698 6.208096 3.085065 1.348369 7 N 7.622588 5.343371 5.635067 4.478693 2.190152 8 N 2.553890 5.260149 7.408847 2.765587 4.367292 9 N 9.343899 12.687026 13.156034 9.017602 10.155750 10 C 7.197944 5.855461 6.178395 4.053646 2.080111 11 C 6.593019 4.035192 5.229668 3.790708 1.345227 12 C 4.083222 3.012065 5.822689 2.419819 1.443817 13 C 4.030931 2.883121 4.878049 1.401433 2.494206 14 C 2.844724 3.002242 5.875093 2.436718 3.842160 15 C 3.713300 3.808271 5.596808 2.953026 5.047945 16 C 1.735557 4.222136 7.159202 2.933439 4.256975 17 C 1.713547 6.327674 9.523570 4.980241 5.912151 18 C 2.541054 6.343756 8.777352 4.077290 5.328709 19 C 8.184603 11.570421 12.255079 7.983142 9.155810 20 C 3.980310 7.628428 9.477671 4.755233 6.038320 21 C 4.696555 8.719150 10.834361 6.079138 7.036145 22 C 6.070423 9.944954 11.632035 6.965864 7.945238 23 C 6.760362 10.211984 11.214449 6.769183 7.987808 24 C 6.292554 9.303428 9.909766 5.610725 7.123385 25 C 4.977690 7.983469 8.970642 4.472292 6.099631 26 C 5.258507 2.373360 3.623314 2.355569 3.015533 27 C 6.417899 3.622586 2.346308 2.645482 3.656405 28 C 7.586998 4.076727 1.341878 4.030659 4.674986 29 C 7.831494 3.615303 2.349865 4.943024 5.150455 30 C 6.916893 2.342546 3.606890 4.793846 4.714915 31 C 5.596665 1.353438 4.065411 3.682803 3.684831 32 H 7.980656 6.930652 6.830521 4.780094 3.122100 33 H 6.782804 3.431367 5.015744 4.275492 2.135545 34 H 4.110055 4.777577 5.736061 0.976365 3.217368 35 H 2.840964 2.283568 6.222893 3.354573 4.114859 36 H 2.448669 7.237658 10.603241 6.044147 6.836042 37 H 4.420604 8.729397 11.363473 6.582065 7.289934 38 H 6.768009 10.807954 12.681163 7.988256 8.796367 39 H 7.118211 9.743911 9.749199 5.797435 7.448706 40 H 4.920738 7.362504 7.959640 3.619930 5.597434 41 H 6.556614 4.511258 2.589683 2.246041 3.766724 42 H 8.865272 4.503374 2.593573 5.987102 6.119484 43 H 7.356763 2.554236 4.507039 5.763260 5.446307 44 H 4.151748 2.309875 6.139985 3.358440 2.072980 45 H 3.489186 3.837090 6.765936 2.724382 2.041280 46 H 4.206831 4.649770 5.473896 2.615517 5.169271 47 H 3.464314 4.389198 6.571550 3.936616 5.953737 48 H 4.608596 3.471789 4.877950 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426376 6.416311 0.000000 9 N 9.162954 11.241715 7.628251 0.000000 10 C 1.320702 1.357182 5.717612 9.927973 0.000000 11 C 2.201904 1.320524 5.654951 11.322675 2.084632 12 C 2.428930 3.599160 3.369685 10.039904 3.467600 13 C 3.296753 4.404947 2.968398 10.008632 4.285967 14 C 4.602920 5.889428 2.476519 10.046346 5.720086 15 C 5.731832 6.920466 3.169828 10.357013 6.772329 16 C 4.697802 6.419061 1.303868 8.888699 5.968826 17 C 6.008224 8.025153 2.305287 7.756520 7.324426 18 C 5.221117 7.349935 1.377438 6.859215 6.524989 19 C 8.228281 10.366283 6.483145 1.162239 9.078735 20 C 5.608533 7.846414 2.461030 5.390396 6.827385 21 C 6.522730 8.777586 3.730522 4.829850 7.698370 22 C 7.247487 9.497771 4.874883 3.508082 8.313623 23 C 7.172053 9.377004 5.086127 2.591339 8.142592 24 C 6.347837 8.507740 4.248053 3.509883 7.319016 25 C 5.513760 7.703476 2.867344 4.832066 6.620275 26 C 4.032505 4.368328 4.425233 11.345277 4.659865 27 C 4.408313 4.469462 5.183499 11.515526 4.782677 28 C 5.495992 5.049858 6.532817 12.830097 5.634721 29 C 6.187642 5.515355 7.205977 13.918380 6.311889 30 C 5.926686 5.429365 6.685878 13.787729 6.218820 31 C 4.917761 4.876462 5.360282 12.567066 5.442886 32 H 2.099795 2.149816 6.334961 9.624579 1.081753 33 H 3.230629 2.148021 6.151675 12.269067 3.144841 34 H 3.229008 5.002076 1.921696 8.162676 4.361401 35 H 5.082052 6.130174 3.320911 10.942716 6.139864 36 H 6.876786 8.915193 3.348994 7.712110 8.177485 37 H 6.891928 9.104642 4.071563 5.633663 8.093795 38 H 8.079671 10.312194 5.833894 3.489092 9.114792 39 H 6.608054 8.650462 4.888184 3.492865 7.456634 40 H 5.101170 7.181732 2.519359 5.646940 6.183501 41 H 4.195548 4.527657 4.927264 10.708774 4.579660 42 H 7.135878 6.242012 8.279489 14.920589 7.138362 43 H 6.722898 6.104791 7.446189 14.699346 6.989599 44 H 3.256579 3.959815 4.084373 10.971970 4.115712 45 H 2.511941 4.184314 2.758649 9.215205 3.742743 46 H 5.628504 6.944578 2.986741 9.629659 6.651286 47 H 6.629795 7.911765 3.467921 10.535649 7.733249 48 H 6.080006 6.931685 4.176793 11.319266 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374608 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879782 3.914627 2.559267 1.532888 0.000000 16 C 5.442577 2.965390 2.519489 1.503118 2.479308 17 C 7.204295 4.782142 4.813011 3.912257 4.670207 18 C 6.661863 4.379515 4.266504 3.668016 4.343730 19 C 10.360943 8.962786 8.925032 8.915562 9.256353 20 C 7.374868 5.359815 5.279501 4.930517 5.474340 21 C 8.368716 6.405237 6.525910 6.142992 6.763848 22 C 9.246639 7.484587 7.592201 7.340616 7.878811 23 C 9.242925 7.673299 7.625209 7.538688 7.927442 24 C 8.352227 6.826728 6.592821 6.594155 6.866877 25 C 7.375591 5.627599 5.337030 5.232404 5.557430 26 C 3.298172 2.514032 1.523567 2.534569 2.995635 27 C 3.710407 3.580682 2.532167 3.620005 3.662519 28 C 4.375670 4.720967 3.806715 4.767385 4.656433 29 C 4.688527 5.079993 4.350247 5.121796 5.096051 30 C 4.363240 4.392022 3.848214 4.420223 4.637415 31 C 3.672798 3.108369 2.562050 3.123246 3.615750 32 H 3.129313 4.453988 5.212206 6.623389 7.622729 33 H 1.081193 2.858398 3.576245 4.862506 5.899890 34 H 4.366800 2.653892 1.922022 2.480058 3.073655 35 H 4.908382 2.738590 2.167764 1.093678 2.154428 36 H 8.123972 5.740229 5.872311 4.948580 5.669758 37 H 8.615845 6.560135 6.818597 6.309542 7.041519 38 H 10.087203 8.347728 8.555178 8.272376 8.857752 39 H 8.597795 7.282588 6.933657 7.070191 7.209454 40 H 6.820433 5.136527 4.617576 4.606844 4.785546 41 H 3.993810 3.820292 2.723204 3.860304 3.814279 42 H 5.520901 6.127853 5.434079 6.172878 6.060662 43 H 5.014857 5.072944 4.697425 5.095099 5.350763 44 H 2.726351 1.091399 2.187957 2.814945 4.224993 45 H 3.301552 1.091499 2.176595 2.730014 4.173126 46 H 6.055765 4.217260 2.780182 2.167488 1.092404 47 H 6.834438 4.708818 3.511356 2.171037 1.093014 48 H 5.861773 4.237487 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608063 5.696983 0.000000 20 C 3.594517 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026625 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322951 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157099 3.761962 2.484975 3.717585 1.401496 26 C 3.860786 6.241044 5.752081 10.290045 6.760422 27 C 4.869612 7.232941 6.550393 10.525412 7.367878 28 C 6.123987 8.525267 7.902972 11.860795 8.747645 29 C 6.573552 8.983443 8.548522 12.909430 9.544153 30 C 5.868156 8.211950 7.959615 12.727805 9.090936 31 C 4.526454 6.850056 6.606924 11.486451 7.762236 32 H 6.751987 7.919944 7.032518 8.868989 7.123472 33 H 5.723514 7.622168 7.212801 11.277801 8.073482 34 H 2.436187 4.184682 3.169494 7.100537 3.779849 35 H 2.118643 4.260394 4.329887 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603661 2.938675 37 H 4.826327 2.738691 2.728249 4.582033 2.162193 38 H 6.863798 5.067708 4.646990 2.672758 3.406914 39 H 6.182558 5.881279 4.631995 2.674342 3.407062 40 H 3.777511 4.032288 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761661 6.903007 42 H 7.638114 10.050431 9.625274 13.927488 10.614804 43 H 6.513100 8.771913 8.660999 13.621293 9.867022 44 H 3.381918 5.137848 5.005702 9.878819 6.125886 45 H 2.550381 3.917340 3.530024 8.124265 4.475601 46 H 2.764064 4.794661 4.184802 8.566124 5.079880 47 H 2.689894 4.481084 4.392496 9.426410 5.577318 48 H 3.434239 5.704174 5.400074 10.234682 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033767 9.075253 9.029450 7.920566 6.709414 27 C 8.700367 9.608568 9.363338 8.141118 7.055693 28 C 10.083180 10.991808 10.722641 9.478824 8.417633 29 C 10.843153 11.851446 11.708763 10.519767 9.377270 30 C 10.324439 11.432515 11.452552 10.358170 9.126912 31 C 8.970356 10.102088 10.183130 9.140839 7.877989 32 H 7.901999 8.349420 8.074931 7.306922 6.800076 33 H 9.095414 10.057620 10.110050 9.201458 8.145151 34 H 5.110570 6.003477 5.847819 4.729500 3.537619 35 H 6.800730 8.070150 8.398355 7.541227 6.166404 36 H 2.928710 4.249051 5.271932 5.285643 4.289510 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253181 9.046731 8.670198 7.395982 6.411864 42 H 11.920642 12.917982 12.746566 11.537088 10.416442 43 H 11.053938 12.214231 12.317444 11.269101 10.005235 44 H 7.092549 8.250068 8.560366 7.781451 6.545150 45 H 5.418954 6.519362 6.815955 6.094626 4.903534 46 H 6.435293 7.421499 7.300183 6.144101 4.914713 47 H 6.773069 7.928174 8.083021 7.119442 5.808717 48 H 7.826872 8.928790 8.928319 7.816189 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390763 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632345 5.619122 6.445062 7.211799 7.222864 33 H 3.133963 3.638469 4.047263 4.051573 3.593592 34 H 3.193906 3.608861 4.993664 5.875490 5.632471 35 H 2.760412 4.038208 4.995286 5.051054 4.097994 36 H 7.295011 8.309025 9.596137 10.023514 9.207198 37 H 8.337175 9.144802 10.514343 11.160461 10.517351 38 H 10.054492 10.633243 12.018591 12.848761 12.383747 39 H 8.143544 8.179337 9.463137 10.596765 10.577026 40 H 5.888157 6.118085 7.457770 8.466653 8.308304 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736129 3.983713 4.921163 4.976798 4.043480 45 H 3.459559 4.486996 5.711446 6.133492 5.428809 46 H 3.321168 3.652285 4.735106 5.441113 5.223930 47 H 4.005069 4.724224 5.637670 5.959453 5.405802 48 H 2.663183 3.187435 3.925590 4.235478 3.849020 31 32 33 34 35 31 C 0.000000 32 H 6.483066 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432177 4.992610 4.943496 0.000000 35 H 2.826886 7.117660 4.779476 3.483024 0.000000 36 H 7.847481 8.722840 8.547646 5.226740 5.203740 37 H 9.140210 8.363590 9.278183 5.640287 6.814234 38 H 11.037441 9.107741 10.902320 7.027927 8.939597 39 H 9.436750 7.356049 9.471138 5.016000 8.079458 40 H 7.118494 6.432153 7.550345 2.749126 5.623595 41 H 3.368667 5.273158 4.193638 3.168535 4.519165 42 H 3.389583 7.994728 4.818593 6.929466 6.058258 43 H 2.135477 8.013853 4.107958 6.553552 4.569802 44 H 2.800649 5.152355 2.688977 3.638210 2.564079 45 H 4.101929 4.590910 3.792122 2.551066 3.022433 46 H 4.247336 7.394413 6.229644 2.649468 3.061933 47 H 4.426934 8.580169 6.823558 3.884173 2.514478 48 H 3.065676 7.872795 5.720533 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306866 0.000000 38 H 4.709212 2.457822 0.000000 39 H 6.300248 4.958166 4.303582 0.000000 40 H 4.761543 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808562 10.093132 7.332200 5.429205 42 H 11.086559 12.243674 13.920543 11.572759 9.485740 43 H 9.717746 11.163448 13.134127 11.540366 9.228556 44 H 6.028944 7.106425 9.059729 8.294979 6.099202 45 H 4.822896 5.523231 7.340150 6.664990 4.587936 46 H 5.806164 6.871097 8.446842 6.371386 4.035784 47 H 5.371791 6.958775 8.857352 7.538837 5.152510 48 H 6.700828 8.106804 9.918429 8.081789 5.696704 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469434 5.976523 4.522269 0.000000 45 H 4.562970 7.192362 6.079100 1.773114 0.000000 46 H 3.491177 6.396897 6.059445 4.762527 4.399947 47 H 4.892510 6.874097 5.986098 4.910839 4.820453 48 H 3.549989 5.132959 4.547087 4.414829 4.733945 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307194 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9915645180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000021 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3120 788. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1398 612. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000085 -0.000000346 -0.000000230 2 9 0.000000212 0.000000380 0.000000247 3 9 0.000000434 0.000001051 0.000000260 4 8 0.000000189 0.000000219 -0.000000139 5 7 -0.000000189 -0.000000017 0.000000646 6 7 -0.000000146 0.000000193 0.000000566 7 7 0.000000208 0.000000240 0.000001010 8 7 -0.000000083 -0.000000211 -0.000000418 9 7 -0.000000469 -0.000001043 -0.000000606 10 6 -0.000000095 -0.000000023 0.000000748 11 6 -0.000000119 0.000000092 0.000000822 12 6 0.000000092 -0.000000007 0.000000214 13 6 0.000000029 0.000000457 -0.000000023 14 6 0.000000128 -0.000000019 -0.000000245 15 6 0.000000223 0.000000387 -0.000000344 16 6 0.000000080 -0.000000123 -0.000000061 17 6 -0.000000245 -0.000000523 -0.000000475 18 6 -0.000000113 -0.000000376 -0.000000372 19 6 -0.000000227 -0.000001019 -0.000000417 20 6 -0.000000178 -0.000000600 -0.000000426 21 6 -0.000000291 -0.000000844 -0.000000407 22 6 -0.000000244 -0.000001049 -0.000000530 23 6 -0.000000343 -0.000000838 -0.000000410 24 6 -0.000000199 -0.000000566 -0.000000347 25 6 -0.000000159 -0.000000455 -0.000000446 26 6 0.000000183 0.000000443 0.000000131 27 6 0.000000217 0.000000660 0.000000239 28 6 0.000000253 0.000000899 0.000000381 29 6 0.000000464 0.000000968 0.000000290 30 6 0.000000246 0.000000827 0.000000393 31 6 0.000000126 0.000000565 0.000000340 32 1 -0.000000156 0.000000002 0.000000869 33 1 -0.000000019 0.000000432 0.000000691 34 1 -0.000000015 -0.000000122 0.000000232 35 1 0.000000079 0.000000208 -0.000000135 36 1 -0.000000243 -0.000000753 -0.000000487 37 1 -0.000000361 -0.000000968 -0.000000427 38 1 -0.000000429 -0.000001193 -0.000000507 39 1 -0.000000136 -0.000000470 -0.000000431 40 1 -0.000000044 -0.000000240 -0.000000389 41 1 0.000000194 0.000000623 0.000000135 42 1 0.000000422 0.000001180 0.000000412 43 1 0.000000284 0.000000887 0.000000374 44 1 -0.000000050 0.000000124 0.000000360 45 1 -0.000000073 -0.000000138 0.000000235 46 1 0.000000193 0.000000330 -0.000000433 47 1 0.000000185 0.000000253 -0.000000566 48 1 0.000000271 0.000000525 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001193 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000058 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 30 DE= -1.36D-12 DEPred=-1.48D-11 R= 9.22D-02 Trust test= 9.22D-02 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 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 --- 0.00209 0.00317 0.00331 0.00392 0.00752 Eigenvalues --- 0.00951 0.01036 0.01216 0.01425 0.01631 Eigenvalues --- 0.01803 0.01892 0.02050 0.02078 0.02081 Eigenvalues --- 0.02139 0.02150 0.02174 0.02184 0.02192 Eigenvalues --- 0.02202 0.02211 0.02219 0.02231 0.02237 Eigenvalues --- 0.02244 0.02263 0.02267 0.02296 0.02416 Eigenvalues --- 0.02427 0.02499 0.03137 0.04576 0.04702 Eigenvalues --- 0.04863 0.05060 0.05418 0.05545 0.05608 Eigenvalues --- 0.05664 0.05798 0.06018 0.06668 0.07170 Eigenvalues --- 0.07343 0.08481 0.08782 0.09712 0.12705 Eigenvalues --- 0.15142 0.15299 0.15679 0.15885 0.15946 Eigenvalues --- 0.15992 0.16001 0.16002 0.16006 0.16007 Eigenvalues --- 0.16019 0.16050 0.16133 0.16802 0.18314 Eigenvalues --- 0.19031 0.19564 0.20673 0.21733 0.22111 Eigenvalues --- 0.22252 0.22877 0.22952 0.23393 0.23825 Eigenvalues --- 0.24055 0.24516 0.24630 0.24939 0.24989 Eigenvalues --- 0.25018 0.25356 0.25538 0.25753 0.26778 Eigenvalues --- 0.27205 0.27733 0.29384 0.29815 0.30792 Eigenvalues --- 0.32406 0.33551 0.34369 0.34452 0.34532 Eigenvalues --- 0.34574 0.34671 0.34796 0.34832 0.35331 Eigenvalues --- 0.35419 0.35454 0.35458 0.35490 0.35497 Eigenvalues --- 0.35684 0.35864 0.35967 0.36480 0.36831 Eigenvalues --- 0.39638 0.40404 0.41142 0.41803 0.42417 Eigenvalues --- 0.42992 0.43792 0.45490 0.45823 0.46647 Eigenvalues --- 0.46677 0.46930 0.47071 0.47435 0.47677 Eigenvalues --- 0.48011 0.48167 0.49344 0.51286 0.52419 Eigenvalues --- 0.53092 0.54260 0.54412 0.56433 0.59517 Eigenvalues --- 0.63600 0.67943 1.26512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.77419687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09193058D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64832 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 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2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.493565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974691 6.690761 2 9 0 -2.005713 10.809890 2.800685 3 9 0 2.376878 9.376340 -0.045208 4 8 0 1.082202 8.429158 4.468246 5 7 0 1.113726 11.197463 5.094418 6 7 0 2.110725 10.925705 5.960581 7 7 0 2.709682 12.600559 4.564307 8 7 0 -0.487485 7.381429 6.489831 9 7 0 3.762028 4.214169 11.976207 10 6 0 3.041271 11.791811 5.602535 11 6 0 1.488470 12.192830 4.270738 12 6 0 -0.111224 10.433396 5.111894 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351087 8.339121 4.375555 15 6 0 -1.359639 7.114141 3.454091 16 6 0 -1.472872 7.892054 5.805473 17 6 0 -2.183146 7.278341 8.048180 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979139 4.695373 11.264640 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114193 6.366087 10.060063 22 6 0 0.815952 5.792530 10.910347 23 6 0 2.015211 5.286093 10.390443 24 6 0 2.268740 5.363328 9.014990 25 6 0 1.329047 5.936218 8.173049 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179769 9.297354 1.971188 28 6 0 1.290965 9.730389 0.659122 29 6 0 0.322970 10.513901 0.051131 30 6 0 -0.795762 10.871924 0.795767 31 6 0 -0.904815 10.438426 2.106543 32 1 0 3.992239 11.844986 6.115391 33 1 0 0.847762 12.585372 3.493317 34 1 0 0.913498 7.994716 5.326202 35 1 0 -2.211900 8.970716 4.138448 36 1 0 -2.733202 7.070675 8.954774 37 1 0 -1.027603 6.774974 10.479588 38 1 0 0.624861 5.741240 11.976800 39 1 0 3.197452 4.972061 8.613623 40 1 0 1.520224 5.990342 7.107176 41 1 0 1.956270 8.687224 2.415415 42 1 0 0.444779 10.833870 -0.977528 43 1 0 -1.585664 11.482754 0.372736 44 1 0 -0.939444 11.086314 4.830997 45 1 0 -0.257530 10.108592 6.143624 46 1 0 -0.475117 6.499511 3.636289 47 1 0 -2.250846 6.507581 3.634409 48 1 0 -1.360419 7.421574 2.405473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709545 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436664 3.891313 5.597123 2.838415 0.000000 6 N 5.915075 5.190704 6.208129 3.085071 1.348369 7 N 7.622599 5.343388 5.635066 4.478672 2.190152 8 N 2.553890 5.260148 7.408845 2.765585 4.367284 9 N 9.343900 12.687023 13.156027 9.017597 10.155733 10 C 7.197944 5.855474 6.178423 4.053640 2.080111 11 C 6.593035 4.035206 5.229652 3.790684 1.345227 12 C 4.083235 3.012062 5.822690 2.419818 1.443817 13 C 4.030935 2.883120 4.878049 1.401434 2.494205 14 C 2.844724 3.002241 5.875091 2.436718 3.842159 15 C 3.713293 3.808268 5.596802 2.953028 5.047943 16 C 1.735557 4.222137 7.159200 2.933438 4.256973 17 C 1.713547 6.327679 9.523568 4.980242 5.912157 18 C 2.541054 6.343759 8.777350 4.077289 5.328707 19 C 8.184604 11.570419 12.255073 7.983137 9.155795 20 C 3.980310 7.628430 9.477668 4.755232 6.038314 21 C 4.696554 8.719162 10.834369 6.079147 7.036165 22 C 6.070422 9.944964 11.632040 6.965871 7.945251 23 C 6.760363 10.211983 11.214443 6.769179 7.987795 24 C 6.292556 9.303417 9.909750 5.610710 7.123347 25 C 4.977692 7.983457 8.970626 4.472275 6.099593 26 C 5.258510 2.373359 3.623314 2.355569 3.015539 27 C 6.417899 3.622585 2.346308 2.645483 3.656411 28 C 7.586998 4.076726 1.341879 4.030660 4.674994 29 C 7.831496 3.615303 2.349865 4.943025 5.150465 30 C 6.916896 2.342547 3.606890 4.793846 4.714925 31 C 5.596670 1.353438 4.065411 3.682803 3.684839 32 H 7.980650 6.930666 6.830562 4.780092 3.122100 33 H 6.782830 3.431383 5.015699 4.275461 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217360 35 H 2.840965 2.283568 6.222892 3.354574 4.114860 36 H 2.448668 7.237664 10.603239 6.044148 6.836051 37 H 4.420603 8.729421 11.363490 6.582084 7.289977 38 H 6.768008 10.807970 12.681174 7.988269 8.796394 39 H 7.118213 9.743891 9.749173 5.797409 7.448648 40 H 4.920741 7.362482 7.959613 3.619895 5.597370 41 H 6.556613 4.511258 2.589683 2.246043 3.766727 42 H 8.865273 4.503374 2.593573 5.987103 6.119494 43 H 7.356768 2.554237 4.507039 5.763260 5.446318 44 H 4.151772 2.309871 6.139981 3.358440 2.072981 45 H 3.489195 3.837082 6.765939 2.724385 2.041279 46 H 4.206825 4.649766 5.473887 2.615518 5.169267 47 H 3.464303 4.389197 6.571544 3.936617 5.953735 48 H 4.608590 3.471784 4.877944 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426363 6.416294 0.000000 9 N 9.162929 11.241674 7.628250 0.000000 10 C 1.320702 1.357182 5.717594 9.927932 0.000000 11 C 2.201903 1.320524 5.654940 11.322648 2.084633 12 C 2.428929 3.599161 3.369686 10.039903 3.467600 13 C 3.296759 4.404940 2.968398 10.008630 4.285968 14 C 4.602919 5.889424 2.476519 10.046346 5.720084 15 C 5.731835 6.920457 3.169830 10.357016 6.772327 16 C 4.697793 6.419055 1.303868 8.888699 5.968817 17 C 6.008216 8.025157 2.305287 7.756522 7.324420 18 C 5.221104 7.349925 1.377438 6.859216 6.524973 19 C 8.228257 10.366245 6.483145 1.162239 9.078696 20 C 5.608516 7.846396 2.461030 5.390397 6.827362 21 C 6.522739 8.777599 3.730525 4.829849 7.698375 22 C 7.247490 9.497773 4.874885 3.508082 8.313620 23 C 7.172031 9.376970 5.086127 2.591339 8.142557 24 C 6.347788 8.507674 4.248050 3.509883 7.318951 25 C 5.513711 7.703415 2.867341 4.832066 6.620213 26 C 4.032522 4.368329 4.425231 11.345274 4.659879 27 C 4.408340 4.469459 5.183496 11.515521 4.782697 28 C 5.496022 5.049862 6.532815 12.830092 5.634747 29 C 6.187669 5.515368 7.205975 13.918376 6.311917 30 C 5.926707 5.429383 6.685877 13.787725 6.218845 31 C 4.917777 4.876475 5.360281 12.567063 5.442904 32 H 2.099795 2.149816 6.334940 9.624527 1.081753 33 H 3.230629 2.148021 6.151667 12.269043 3.144841 34 H 3.229007 5.002055 1.921693 8.162672 4.361389 35 H 5.082051 6.130178 3.320910 10.942715 6.139865 36 H 6.876778 8.915201 3.348994 7.712113 8.177480 37 H 6.891958 9.104685 4.071569 5.633662 8.093826 38 H 8.079688 10.312215 5.833897 3.489092 9.114806 39 H 6.607986 8.650368 4.888180 3.492866 7.456543 40 H 5.101096 7.181641 2.519352 5.646940 6.183411 41 H 4.195575 4.527643 4.927261 10.708768 4.579675 42 H 7.135906 6.242027 8.279488 14.920584 7.138393 43 H 6.722917 6.104814 7.446188 14.699343 6.989624 44 H 3.256575 3.959820 4.084381 10.971974 4.115712 45 H 2.511934 4.184314 2.758651 9.215210 3.742739 46 H 5.628508 6.944563 2.986744 9.629663 6.651282 47 H 6.629795 7.911758 3.467923 10.535652 7.733247 48 H 6.080014 6.931679 4.176795 11.319269 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879772 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204307 4.782155 4.813015 3.912256 4.670202 18 C 6.661861 4.379522 4.266506 3.668016 4.343729 19 C 10.360918 8.962786 8.925030 8.915562 9.256355 20 C 7.374859 5.359820 5.279502 4.930517 5.474340 21 C 8.368736 6.405262 6.525923 6.142995 6.763844 22 C 9.246650 7.484608 7.592211 7.340619 7.878808 23 C 9.242904 7.673301 7.625208 7.538688 7.927444 24 C 8.352176 6.826711 6.592808 6.594152 6.866883 25 C 7.375543 5.627580 5.337016 5.232400 5.557437 26 C 3.298164 2.514032 1.523566 2.534568 2.995632 27 C 3.710391 3.580683 2.532167 3.620003 3.662514 28 C 4.375659 4.720968 3.806714 4.767383 4.656427 29 C 4.688525 5.079993 4.350247 5.121795 5.096045 30 C 4.363247 4.392021 3.848213 4.420222 4.637410 31 C 3.672803 3.108367 2.562049 3.123245 3.615746 32 H 3.129314 4.453988 5.212209 6.623387 7.622730 33 H 1.081194 2.858400 3.576229 4.862502 5.899875 34 H 4.366779 2.653892 1.922023 2.480058 3.073657 35 H 4.908387 2.738589 2.167764 1.093678 2.154428 36 H 8.123988 5.740243 5.872316 4.948580 5.669752 37 H 8.615893 6.560178 6.818620 6.309549 7.041512 38 H 10.087231 8.347759 8.555194 8.272380 8.857746 39 H 8.597719 7.282556 6.933635 7.070185 7.209464 40 H 6.820355 5.136488 4.617548 4.606837 4.785559 41 H 3.993786 3.820295 2.723205 3.860302 3.814275 42 H 5.520901 6.127853 5.434079 6.172877 6.060656 43 H 5.014870 5.072943 4.697424 5.095098 5.350758 44 H 2.726359 1.091399 2.187958 2.814950 4.224996 45 H 3.301555 1.091499 2.176594 2.730011 4.173124 46 H 6.055748 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511355 2.171037 1.093014 48 H 5.861763 4.237485 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716314 1.402132 22 C 5.975488 4.403887 3.772468 2.451255 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451888 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860785 6.241047 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550392 10.525407 7.367876 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909426 9.544152 30 C 5.868156 8.211953 7.959616 12.727802 9.090936 31 C 4.526454 6.850060 6.606925 11.486449 7.762236 32 H 6.751975 7.919931 7.032496 8.868940 7.123441 33 H 5.723517 7.622189 7.212805 11.277780 8.073479 34 H 2.436185 4.184682 3.169493 7.100534 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032293 2.684770 4.592372 2.151113 41 H 4.887105 7.130762 6.272195 9.761655 6.903004 42 H 7.638113 10.050432 9.625273 13.927483 10.614803 43 H 6.513101 8.771917 8.661000 13.621290 9.867022 44 H 3.381929 5.137871 5.005717 9.878824 6.125898 45 H 2.550381 3.917353 3.530033 8.124270 4.475610 46 H 2.764064 4.794656 4.184801 8.566127 5.079880 47 H 2.689893 4.481074 4.392493 9.426413 5.577317 48 H 3.434239 5.704169 5.400073 10.234685 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033778 9.075262 9.029448 7.920552 6.709400 27 C 8.700376 9.608575 9.363334 8.141103 7.055678 28 C 10.083188 10.991815 10.722636 9.478808 8.417618 29 C 10.843163 11.851453 11.708759 10.519752 9.377255 30 C 10.324450 11.432523 11.452549 10.358157 9.126899 31 C 8.970368 10.102097 10.183128 9.140827 7.877976 32 H 7.901996 8.349409 8.074887 7.306847 6.800006 33 H 9.095439 10.057637 10.110033 9.201412 8.145108 34 H 5.110579 6.003483 5.847816 4.729486 3.537602 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271936 5.285649 4.289517 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253189 9.046737 8.670193 7.395966 6.411847 42 H 11.920651 12.917989 12.746562 11.537074 10.416428 43 H 11.053950 12.214240 12.317442 11.269089 10.005223 44 H 7.092581 8.250094 8.560373 7.781440 6.545139 45 H 5.418983 6.519387 6.815961 6.094613 4.903519 46 H 6.435288 7.421496 7.300186 6.144110 4.914722 47 H 6.773059 7.928166 8.083023 7.119453 5.808729 48 H 7.826869 8.928788 8.928321 7.816194 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632363 5.619149 6.445097 7.211836 7.222894 33 H 3.133940 3.638430 4.047224 4.051548 3.593584 34 H 3.193906 3.608862 4.993664 5.875491 5.632471 35 H 2.760412 4.038208 4.995285 5.051054 4.097994 36 H 7.295014 8.309026 9.596137 10.023515 9.207202 37 H 8.337196 9.144821 10.514361 11.160481 10.517373 38 H 10.054507 10.633256 12.018604 12.848775 12.383763 39 H 8.143521 8.179312 9.463111 10.596741 10.577004 40 H 5.888130 6.118056 7.457742 8.466627 8.308280 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921158 4.976792 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428806 46 H 3.321163 3.652278 4.735097 5.441106 5.223923 47 H 4.005066 4.724220 5.637664 5.959447 5.405798 48 H 2.663179 3.187430 3.925584 4.235471 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483087 0.000000 33 H 3.099039 4.160671 0.000000 34 H 4.432176 4.992599 4.943472 0.000000 35 H 2.826886 7.117660 4.779484 3.483023 0.000000 36 H 7.847485 8.722827 8.547673 5.226740 5.203740 37 H 9.140232 8.363614 9.278238 5.640304 6.814243 38 H 11.037456 9.107747 10.902354 7.027938 8.939602 39 H 9.436728 7.355946 9.471066 5.015977 8.079451 40 H 7.118469 6.432056 7.550272 2.749091 5.623587 41 H 3.368667 5.273182 4.193593 3.168536 4.519165 42 H 3.389583 7.994769 4.818569 6.929466 6.058258 43 H 2.135477 8.013882 4.107962 6.553552 4.569802 44 H 2.800644 5.152354 2.688990 3.638213 2.564084 45 H 4.101925 4.590904 3.792129 2.551070 3.022426 46 H 4.247331 7.394412 6.229620 2.649471 3.061933 47 H 4.426931 8.580167 6.823549 3.884173 2.514479 48 H 3.065670 7.872803 5.720515 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306852 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761552 4.298864 4.957516 2.473736 0.000000 41 H 8.207777 8.808580 10.093144 7.332173 5.429174 42 H 11.086560 12.243694 13.920557 11.572735 9.485715 43 H 9.717750 11.163471 13.134143 11.540345 9.228533 44 H 6.028968 7.106476 9.059766 8.294953 6.099171 45 H 4.822910 5.523278 7.340185 6.664964 4.587900 46 H 5.806157 6.871089 8.446836 6.371399 4.035802 47 H 5.371780 6.958757 8.857338 7.538856 5.152535 48 H 6.700822 8.106799 9.918425 8.081797 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976518 4.522263 0.000000 45 H 4.562975 7.192362 6.079096 1.773114 0.000000 46 H 3.491170 6.396888 6.059440 4.762530 4.399948 47 H 4.892506 6.874091 5.986094 4.910844 4.820450 48 H 3.549986 5.132952 4.547081 4.414828 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918972953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000021 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2415 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3112 1482. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000127 -0.000000288 -0.000000316 2 9 0.000000103 0.000000437 0.000000217 3 9 0.000000368 0.000001077 0.000000319 4 8 0.000000080 0.000000228 -0.000000134 5 7 0.000000051 0.000000091 0.000000353 6 7 -0.000000118 0.000000033 0.000000831 7 7 -0.000000289 0.000000278 0.000000794 8 7 -0.000000128 -0.000000128 -0.000000255 9 7 -0.000000374 -0.000001076 -0.000000521 10 6 -0.000000060 -0.000000178 0.000000732 11 6 -0.000000037 0.000000393 0.000000863 12 6 0.000000081 -0.000000014 0.000000280 13 6 0.000000141 0.000000256 0.000000184 14 6 0.000000118 0.000000091 -0.000000155 15 6 0.000000159 0.000000278 -0.000000361 16 6 0.000000014 -0.000000185 -0.000000318 17 6 -0.000000096 -0.000000501 -0.000000497 18 6 -0.000000131 -0.000000579 -0.000000212 19 6 -0.000000306 -0.000001037 -0.000000486 20 6 -0.000000195 -0.000000553 -0.000000404 21 6 -0.000000305 -0.000000836 -0.000000529 22 6 -0.000000310 -0.000000966 -0.000000481 23 6 -0.000000313 -0.000000824 -0.000000426 24 6 -0.000000266 -0.000000559 -0.000000530 25 6 -0.000000099 -0.000000494 -0.000000347 26 6 0.000000233 0.000000482 0.000000178 27 6 0.000000269 0.000000637 0.000000214 28 6 0.000000331 0.000000904 0.000000242 29 6 0.000000367 0.000000996 0.000000369 30 6 0.000000283 0.000000810 0.000000374 31 6 0.000000165 0.000000621 0.000000139 32 1 -0.000000108 -0.000000010 0.000000899 33 1 0.000000084 0.000000353 0.000000845 34 1 -0.000000027 0.000000031 0.000000052 35 1 0.000000098 0.000000185 -0.000000101 36 1 -0.000000201 -0.000000743 -0.000000471 37 1 -0.000000331 -0.000000933 -0.000000417 38 1 -0.000000413 -0.000001176 -0.000000464 39 1 -0.000000134 -0.000000508 -0.000000412 40 1 -0.000000063 -0.000000285 -0.000000359 41 1 0.000000222 0.000000606 0.000000174 42 1 0.000000433 0.000001167 0.000000443 43 1 0.000000306 0.000000866 0.000000401 44 1 -0.000000013 0.000000064 0.000000355 45 1 -0.000000131 -0.000000096 0.000000280 46 1 0.000000205 0.000000324 -0.000000435 47 1 0.000000196 0.000000252 -0.000000576 48 1 0.000000268 0.000000510 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001176 RMS 0.000000454 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 0.000000042 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 DE= 4.91D-11 DEPred=-1.49D-11 R=-3.29D+00 Trust test=-3.29D+00 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 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 --- 0.00217 0.00304 0.00328 0.00409 0.00761 Eigenvalues --- 0.00958 0.01036 0.01203 0.01409 0.01630 Eigenvalues --- 0.01803 0.01892 0.02049 0.02078 0.02081 Eigenvalues --- 0.02139 0.02150 0.02176 0.02184 0.02192 Eigenvalues --- 0.02202 0.02210 0.02220 0.02231 0.02237 Eigenvalues --- 0.02244 0.02263 0.02267 0.02297 0.02417 Eigenvalues --- 0.02428 0.02499 0.03141 0.04592 0.04704 Eigenvalues --- 0.04853 0.05060 0.05439 0.05558 0.05607 Eigenvalues --- 0.05778 0.05817 0.06021 0.06675 0.07143 Eigenvalues --- 0.07383 0.08474 0.08768 0.09722 0.12694 Eigenvalues --- 0.15130 0.15292 0.15736 0.15878 0.15946 Eigenvalues --- 0.15989 0.16001 0.16002 0.16006 0.16007 Eigenvalues --- 0.16020 0.16048 0.16132 0.16803 0.18367 Eigenvalues --- 0.19017 0.19482 0.20630 0.21752 0.22110 Eigenvalues --- 0.22288 0.22899 0.22956 0.23397 0.23823 Eigenvalues --- 0.24038 0.24460 0.24635 0.24941 0.24987 Eigenvalues --- 0.25022 0.25338 0.25542 0.25751 0.26800 Eigenvalues --- 0.27214 0.27785 0.29382 0.29825 0.30720 Eigenvalues --- 0.32428 0.33530 0.34385 0.34450 0.34531 Eigenvalues --- 0.34573 0.34676 0.34798 0.34845 0.35332 Eigenvalues --- 0.35420 0.35450 0.35457 0.35490 0.35497 Eigenvalues --- 0.35687 0.35863 0.35968 0.36515 0.36865 Eigenvalues --- 0.39605 0.40420 0.41177 0.41813 0.42412 Eigenvalues --- 0.42960 0.43815 0.45477 0.45759 0.46624 Eigenvalues --- 0.46709 0.46927 0.47091 0.47446 0.47702 Eigenvalues --- 0.48013 0.48175 0.49242 0.51291 0.52485 Eigenvalues --- 0.52817 0.54205 0.54393 0.56440 0.59529 Eigenvalues --- 0.63502 0.67995 1.26513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.54357403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16590499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 0.00000 0.00000 2.64844 R35 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0.00000 0.00000 0.00000 3.14116 D85 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 -0.00000 -0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.385755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963369 7.974696 6.690762 2 9 0 -2.005712 10.809885 2.800684 3 9 0 2.376887 9.376351 -0.045203 4 8 0 1.082205 8.429155 4.468246 5 7 0 1.113721 11.197467 5.094416 6 7 0 2.110732 10.925705 5.960565 7 7 0 2.709658 12.600582 4.564305 8 7 0 -0.487483 7.381424 6.489830 9 7 0 3.762020 4.214156 11.976208 10 6 0 3.041267 11.791823 5.602519 11 6 0 1.488447 12.192848 4.270745 12 6 0 -0.111224 10.433392 5.111897 13 6 0 -0.056025 9.193826 4.178893 14 6 0 -1.351084 8.339116 4.375554 15 6 0 -1.359633 7.114136 3.454090 16 6 0 -1.472870 7.892050 5.805471 17 6 0 -2.183143 7.278347 8.048182 18 6 0 -0.863337 7.033939 7.768628 19 6 0 2.979132 4.695362 11.264641 20 6 0 0.124100 6.441113 8.680367 21 6 0 -0.114182 6.366110 10.060066 22 6 0 0.815961 5.792550 10.910351 23 6 0 2.015206 5.286085 10.390444 24 6 0 2.268725 5.363296 9.014987 25 6 0 1.329035 5.936189 8.173046 26 6 0 0.063086 9.648903 2.729765 27 6 0 1.179775 9.297358 1.971191 28 6 0 1.290972 9.730396 0.659125 29 6 0 0.322976 10.513906 0.051134 30 6 0 -0.795758 10.871925 0.795769 31 6 0 -0.904812 10.438425 2.106543 32 1 0 3.992241 11.844999 6.115364 33 1 0 0.847726 12.585395 3.493337 34 1 0 0.913501 7.994713 5.326202 35 1 0 -2.211897 8.970709 4.138444 36 1 0 -2.733198 7.070684 8.954777 37 1 0 -1.027581 6.775019 10.479593 38 1 0 0.624878 5.741279 11.976806 39 1 0 3.197428 4.972008 8.613619 40 1 0 1.520204 5.990295 7.107171 41 1 0 1.956277 8.687230 2.415418 42 1 0 0.444786 10.833876 -0.977524 43 1 0 -1.585661 11.482753 0.372737 44 1 0 -0.939448 11.086304 4.831003 45 1 0 -0.257526 10.108586 6.143626 46 1 0 -0.475110 6.499506 3.636290 47 1 0 -2.250838 6.507574 3.634407 48 1 0 -1.360411 7.421567 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907964 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240740 4.790052 0.000000 5 N 5.436657 3.891309 5.597118 2.838420 0.000000 6 N 5.915078 5.190700 6.208106 3.085067 1.348369 7 N 7.622591 5.343377 5.635066 4.478687 2.190152 8 N 2.553890 5.260149 7.408846 2.765586 4.367290 9 N 9.343899 12.687026 13.156031 9.017601 10.155746 10 C 7.197943 5.855466 6.178403 4.053644 2.080111 11 C 6.593023 4.035197 5.229664 3.790701 1.345227 12 C 4.083226 3.012065 5.822689 2.419819 1.443817 13 C 4.030932 2.883121 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713298 3.808270 5.596807 2.953026 5.047944 16 C 1.735557 4.222136 7.159201 2.933439 4.256975 17 C 1.713547 6.327675 9.523569 4.980241 5.912152 18 C 2.541054 6.343757 8.777352 4.077289 5.328709 19 C 8.184603 11.570421 12.255077 7.983140 9.155807 20 C 3.980310 7.628429 9.477670 4.755233 6.038319 21 C 4.696555 8.719154 10.834363 6.079141 7.036152 22 C 6.070422 9.944958 11.632036 6.965866 7.945243 23 C 6.760362 10.211984 11.214447 6.769181 7.987805 24 C 6.292555 9.303425 9.909760 5.610720 7.123375 25 C 4.977691 7.983465 8.970636 4.472287 6.099620 26 C 5.258508 2.373360 3.623314 2.355569 3.015535 27 C 6.417899 3.622586 2.346308 2.645483 3.656407 28 C 7.586999 4.076726 1.341878 4.030659 4.674989 29 C 7.831495 3.615303 2.349865 4.943025 5.150459 30 C 6.916894 2.342547 3.606890 4.793846 4.714918 31 C 5.596667 1.353438 4.065411 3.682804 3.684834 32 H 7.980654 6.930657 6.830532 4.780093 3.122100 33 H 6.782811 3.431372 5.015732 4.275483 2.135545 34 H 4.110055 4.777577 5.736062 0.976365 3.217366 35 H 2.840964 2.283568 6.222893 3.354573 4.114860 36 H 2.448669 7.237660 10.603240 6.044147 6.836045 37 H 4.420604 8.729406 11.363479 6.582071 7.289949 38 H 6.768008 10.807960 12.681166 7.988260 8.796377 39 H 7.118211 9.743905 9.749190 5.797426 7.448688 40 H 4.920739 7.362497 7.959631 3.619918 5.597415 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865272 4.503374 2.593573 5.987103 6.119487 43 H 7.356765 2.554236 4.507039 5.763260 5.446311 44 H 4.151755 2.309875 6.139984 3.358440 2.072980 45 H 3.489188 3.837088 6.765937 2.724383 2.041280 46 H 4.206830 4.649768 5.473893 2.615517 5.169269 47 H 3.464311 4.389198 6.571548 3.936616 5.953736 48 H 4.608594 3.471787 4.877948 3.352111 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426373 6.416306 0.000000 9 N 9.162948 11.241705 7.628251 0.000000 10 C 1.320702 1.357182 5.717606 9.927963 0.000000 11 C 2.201904 1.320524 5.654948 11.322669 2.084632 12 C 2.428930 3.599160 3.369685 10.039905 3.467600 13 C 3.296755 4.404944 2.968398 10.008632 4.285967 14 C 4.602919 5.889427 2.476519 10.046346 5.720085 15 C 5.731833 6.920463 3.169828 10.357012 6.772328 16 C 4.697799 6.419059 1.303868 8.888699 5.968823 17 C 6.008222 8.025154 2.305287 7.756521 7.324424 18 C 5.221113 7.349932 1.377438 6.859215 6.524985 19 C 8.228276 10.366274 6.483145 1.162239 9.078725 20 C 5.608529 7.846409 2.461030 5.390396 6.827379 21 C 6.522734 8.777592 3.730523 4.829850 7.698373 22 C 7.247489 9.497773 4.874884 3.508082 8.313624 23 C 7.172048 9.376995 5.086127 2.591339 8.142583 24 C 6.347823 8.507721 4.248052 3.509883 7.318997 25 C 5.513746 7.703458 2.867343 4.832066 6.620256 26 C 4.032510 4.368328 4.425232 11.345277 4.659869 27 C 4.408321 4.469461 5.183498 11.515524 4.782682 28 C 5.496001 5.049859 6.532817 12.830095 5.634728 29 C 6.187651 5.515359 7.205976 13.918379 6.311897 30 C 5.926693 5.429371 6.685878 13.787728 6.218827 31 C 4.917767 4.876466 5.360282 12.567065 5.442892 32 H 2.099795 2.149816 6.334955 9.624566 1.081753 33 H 3.230629 2.148021 6.151673 12.269061 3.144841 34 H 3.229008 5.002070 1.921695 8.162675 4.361397 35 H 5.082052 6.130175 3.320910 10.942716 6.139864 36 H 6.876783 8.915195 3.348994 7.712111 8.177483 37 H 6.891939 9.104657 4.071565 5.633663 8.093806 38 H 8.079678 10.312203 5.833895 3.489092 9.114799 39 H 6.608034 8.650434 4.888183 3.492866 7.456607 40 H 5.101147 7.181704 2.519356 5.646940 6.183473 41 H 4.195556 4.527652 4.927263 10.708772 4.579663 42 H 7.135887 6.242016 8.279489 14.920587 7.138371 43 H 6.722904 6.104798 7.446189 14.699345 6.989607 44 H 3.256578 3.959816 4.084375 10.971973 4.115712 45 H 2.511939 4.184314 2.758650 9.215208 3.742742 46 H 5.628504 6.944573 2.986741 9.629659 6.651284 47 H 6.629795 7.911762 3.467921 10.535648 7.733248 48 H 6.080008 6.931683 4.176793 11.319266 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374605 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879779 3.914627 2.559267 1.532888 0.000000 16 C 5.442577 2.965391 2.519490 1.503118 2.479308 17 C 7.204299 4.782146 4.813012 3.912257 4.670205 18 C 6.661863 4.379518 4.266505 3.668016 4.343729 19 C 10.360937 8.962787 8.925031 8.915561 9.256352 20 C 7.374866 5.359817 5.279501 4.930516 5.474339 21 C 8.368723 6.405246 6.525914 6.142993 6.763846 22 C 9.246644 7.484595 7.592204 7.340617 7.878809 23 C 9.242920 7.673300 7.625209 7.538688 7.927441 24 C 8.352212 6.826723 6.592817 6.594154 6.866877 25 C 7.375577 5.627593 5.337026 5.232402 5.557431 26 C 3.298170 2.514032 1.523567 2.534569 2.995634 27 C 3.710403 3.580682 2.532167 3.620004 3.662518 28 C 4.375667 4.720967 3.806714 4.767385 4.656431 29 C 4.688527 5.079993 4.350247 5.121796 5.096049 30 C 4.363243 4.392022 3.848214 4.420223 4.637413 31 C 3.672800 3.108369 2.562050 3.123246 3.615749 32 H 3.129313 4.453988 5.212206 6.623388 7.622729 33 H 1.081193 2.858398 3.576240 4.862505 5.899886 34 H 4.366794 2.653892 1.922022 2.480058 3.073655 35 H 4.908383 2.738590 2.167764 1.093678 2.154428 36 H 8.123977 5.740233 5.872313 4.948580 5.669756 37 H 8.615861 6.560149 6.818604 6.309544 7.041516 38 H 10.087213 8.347739 8.555183 8.272377 8.857749 39 H 8.597773 7.282578 6.933650 7.070189 7.209456 40 H 6.820409 5.136515 4.617567 4.606841 4.785549 41 H 3.993803 3.820293 2.723204 3.860304 3.814278 42 H 5.520902 6.127853 5.434079 6.172878 6.060660 43 H 5.014862 5.072944 4.697425 5.095098 5.350761 44 H 2.726353 1.091399 2.187957 2.814946 4.224993 45 H 3.301553 1.091499 2.176595 2.730013 4.173126 46 H 6.055759 4.217260 2.780182 2.167488 1.092404 47 H 6.834436 4.708818 3.511356 2.171037 1.093014 48 H 5.861770 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696983 0.000000 20 C 3.594517 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322951 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752082 10.290044 6.760421 27 C 4.869612 7.232941 6.550393 10.525410 7.367877 28 C 6.123987 8.525267 7.902972 11.860793 8.747644 29 C 6.573552 8.983443 8.548522 12.909429 9.544152 30 C 5.868156 8.211951 7.959615 12.727805 9.090936 31 C 4.526454 6.850058 6.606924 11.486451 7.762236 32 H 6.751983 7.919941 7.032512 8.868977 7.123463 33 H 5.723515 7.622174 7.212802 11.277796 8.073482 34 H 2.436186 4.184682 3.169493 7.100536 3.779848 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738690 2.728249 4.582033 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887107 7.130762 6.272196 9.761659 6.903005 42 H 7.638113 10.050431 9.625274 13.927486 10.614804 43 H 6.513101 8.771914 8.660999 13.621292 9.867022 44 H 3.381921 5.137856 5.005707 9.878822 6.125891 45 H 2.550381 3.917344 3.530027 8.124268 4.475605 46 H 2.764064 4.794660 4.184801 8.566123 5.079879 47 H 2.689894 4.481081 4.392494 9.426409 5.577316 48 H 3.434239 5.704172 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033771 9.075256 9.029450 7.920562 6.709410 27 C 8.700370 9.608570 9.363337 8.141113 7.055688 28 C 10.083182 10.991810 10.722639 9.478818 8.417628 29 C 10.843156 11.851448 11.708761 10.519762 9.377265 30 C 10.324443 11.432518 11.452551 10.358166 9.126908 31 C 8.970360 10.102091 10.183130 9.140835 7.877985 32 H 7.902000 8.349419 8.074920 7.306900 6.800055 33 H 9.095422 10.057627 10.110046 9.201444 8.145138 34 H 5.110573 6.003479 5.847818 4.729496 3.537614 35 H 6.800732 8.070151 8.398355 7.541225 6.166402 36 H 2.928708 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253183 9.046733 8.670196 7.395977 6.411858 42 H 11.920645 12.917984 12.746565 11.537083 10.416437 43 H 11.053942 12.214234 12.317443 11.269097 10.005231 44 H 7.092560 8.250077 8.560369 7.781448 6.545147 45 H 5.418964 6.519371 6.815958 6.094623 4.903530 46 H 6.435290 7.421497 7.300183 6.144102 4.914714 47 H 6.773065 7.928170 8.083020 7.119443 5.808719 48 H 7.826870 8.928789 8.928318 7.816189 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632350 5.619129 6.445071 7.211810 7.222873 33 H 3.133957 3.638458 4.047252 4.051567 3.593591 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760412 4.038208 4.995286 5.051054 4.097994 36 H 7.295012 8.309026 9.596137 10.023514 9.207200 37 H 8.337182 9.144808 10.514349 11.160467 10.517358 38 H 10.054497 10.633247 12.018596 12.848765 12.383753 39 H 8.143536 8.179329 9.463128 10.596757 10.577019 40 H 5.888148 6.118075 7.457761 8.466644 8.308296 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736128 3.983712 4.921161 4.976796 4.043479 45 H 3.459559 4.486997 5.711447 6.133492 5.428809 46 H 3.321166 3.652283 4.735103 5.441111 5.223927 47 H 4.005069 4.724223 5.637668 5.959451 5.405801 48 H 2.663182 3.187433 3.925588 4.235476 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483072 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432177 4.992606 4.943489 0.000000 35 H 2.826886 7.117660 4.779479 3.483023 0.000000 36 H 7.847482 8.722837 8.547654 5.226739 5.203740 37 H 9.140217 8.363600 9.278201 5.640292 6.814237 38 H 11.037446 9.107746 10.902332 7.027931 8.939599 39 H 9.436743 7.356018 9.471117 5.015992 8.079455 40 H 7.118486 6.432123 7.550323 2.749115 5.623592 41 H 3.368667 5.273163 4.193625 3.168536 4.519165 42 H 3.389583 7.994740 4.818587 6.929466 6.058258 43 H 2.135477 8.013862 4.107961 6.553552 4.569802 44 H 2.800648 5.152355 2.688980 3.638211 2.564080 45 H 4.101928 4.590909 3.792123 2.551067 3.022431 46 H 4.247334 7.394411 6.229637 2.649468 3.061933 47 H 4.426933 8.580168 6.823556 3.884172 2.514479 48 H 3.065674 7.872797 5.720528 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306861 0.000000 38 H 4.709209 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761546 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808568 10.093135 7.332190 5.429195 42 H 11.086560 12.243681 13.920548 11.572751 9.485731 43 H 9.717747 11.163456 13.134133 11.540359 9.228548 44 H 6.028952 7.106442 9.059742 8.294971 6.099192 45 H 4.822900 5.523247 7.340163 6.664983 4.587925 46 H 5.806162 6.871094 8.446839 6.371388 4.035788 47 H 5.371788 6.958768 8.857346 7.538841 5.152516 48 H 6.700826 8.106802 9.918427 8.081790 5.696706 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976522 4.522267 0.000000 45 H 4.562971 7.192362 6.079099 1.773114 0.000000 46 H 3.491174 6.396894 6.059443 4.762527 4.399947 47 H 4.892509 6.874095 5.986097 4.910841 4.820452 48 H 3.549988 5.132957 4.547085 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916421034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000013 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 484. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2388 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 484. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2792 367. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000344 -0.000000289 2 9 0.000000175 0.000000401 0.000000250 3 9 0.000000421 0.000001052 0.000000284 4 8 0.000000143 0.000000193 -0.000000022 5 7 -0.000000182 -0.000000006 0.000000661 6 7 -0.000000123 0.000000078 0.000000480 7 7 0.000000185 0.000000223 0.000001027 8 7 -0.000000069 -0.000000216 -0.000000375 9 7 -0.000000424 -0.000001066 -0.000000569 10 6 -0.000000095 0.000000089 0.000000779 11 6 -0.000000062 0.000000121 0.000000783 12 6 0.000000020 0.000000046 0.000000270 13 6 0.000000029 0.000000338 0.000000021 14 6 0.000000096 0.000000089 -0.000000200 15 6 0.000000210 0.000000358 -0.000000363 16 6 0.000000061 -0.000000119 -0.000000168 17 6 -0.000000238 -0.000000540 -0.000000429 18 6 -0.000000124 -0.000000394 -0.000000369 19 6 -0.000000266 -0.000001005 -0.000000439 20 6 -0.000000177 -0.000000608 -0.000000392 21 6 -0.000000297 -0.000000849 -0.000000417 22 6 -0.000000316 -0.000001011 -0.000000482 23 6 -0.000000310 -0.000000848 -0.000000442 24 6 -0.000000168 -0.000000585 -0.000000395 25 6 -0.000000163 -0.000000445 -0.000000428 26 6 0.000000165 0.000000470 0.000000163 27 6 0.000000230 0.000000663 0.000000213 28 6 0.000000280 0.000000909 0.000000342 29 6 0.000000407 0.000000972 0.000000332 30 6 0.000000279 0.000000819 0.000000355 31 6 0.000000172 0.000000564 0.000000309 32 1 -0.000000174 -0.000000009 0.000000861 33 1 -0.000000013 0.000000413 0.000000707 34 1 0.000000022 -0.000000039 0.000000073 35 1 0.000000085 0.000000186 -0.000000125 36 1 -0.000000230 -0.000000732 -0.000000504 37 1 -0.000000339 -0.000000965 -0.000000424 38 1 -0.000000421 -0.000001188 -0.000000493 39 1 -0.000000133 -0.000000482 -0.000000430 40 1 -0.000000046 -0.000000251 -0.000000384 41 1 0.000000217 0.000000607 0.000000142 42 1 0.000000422 0.000001178 0.000000423 43 1 0.000000295 0.000000880 0.000000385 44 1 -0.000000041 0.000000103 0.000000364 45 1 -0.000000085 -0.000000147 0.000000237 46 1 0.000000195 0.000000316 -0.000000431 47 1 0.000000192 0.000000260 -0.000000563 48 1 0.000000266 0.000000518 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001188 RMS 0.000000452 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 0.000000036 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 DE= -4.32D-11 DEPred=-7.39D-12 R= 5.85D+00 Trust test= 5.85D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 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 --- 0.00212 0.00314 0.00327 0.00394 0.00754 Eigenvalues --- 0.00951 0.01035 0.01208 0.01421 0.01632 Eigenvalues --- 0.01803 0.01893 0.02049 0.02078 0.02081 Eigenvalues --- 0.02139 0.02150 0.02175 0.02184 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02232 0.02237 Eigenvalues --- 0.02244 0.02263 0.02268 0.02296 0.02414 Eigenvalues --- 0.02426 0.02499 0.03138 0.04588 0.04704 Eigenvalues --- 0.04861 0.05058 0.05429 0.05548 0.05607 Eigenvalues --- 0.05693 0.05805 0.06024 0.06672 0.07192 Eigenvalues --- 0.07358 0.08476 0.08799 0.09723 0.12704 Eigenvalues --- 0.15132 0.15296 0.15713 0.15886 0.15947 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16020 0.16050 0.16135 0.16820 0.18322 Eigenvalues --- 0.19025 0.19549 0.20699 0.21730 0.22112 Eigenvalues --- 0.22260 0.22867 0.22958 0.23401 0.23830 Eigenvalues --- 0.24054 0.24508 0.24647 0.24943 0.24987 Eigenvalues --- 0.25024 0.25350 0.25558 0.25757 0.26802 Eigenvalues --- 0.27223 0.27795 0.29392 0.29842 0.30756 Eigenvalues --- 0.32443 0.33545 0.34391 0.34450 0.34532 Eigenvalues --- 0.34573 0.34676 0.34800 0.34858 0.35332 Eigenvalues --- 0.35419 0.35450 0.35457 0.35490 0.35498 Eigenvalues --- 0.35687 0.35874 0.35968 0.36510 0.36890 Eigenvalues --- 0.39585 0.40427 0.41223 0.41815 0.42417 Eigenvalues --- 0.42985 0.43816 0.45492 0.45811 0.46633 Eigenvalues --- 0.46685 0.46928 0.47098 0.47446 0.47690 Eigenvalues --- 0.48014 0.48175 0.49328 0.51241 0.52387 Eigenvalues --- 0.53049 0.54246 0.54409 0.56438 0.59529 Eigenvalues --- 0.63673 0.67985 1.26534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.89293888D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12241253D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 -0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11770 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 0.00000 0.00000 -0.00000 -0.00000 -3.11195 D5 1.26012 0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 -0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00001 -0.00001 -1.57247 D15 2.56493 -0.00000 0.00000 -0.00001 -0.00001 2.56491 D16 0.52385 -0.00000 0.00000 -0.00001 -0.00001 0.52384 D17 1.52624 -0.00000 0.00000 -0.00002 -0.00002 1.52623 D18 -0.61956 -0.00000 0.00000 -0.00002 -0.00002 -0.61957 D19 -2.66063 -0.00000 0.00000 -0.00002 -0.00002 -2.66065 D20 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 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0.00000 0.00000 -0.00000 -0.00000 -1.07469 D48 -0.01481 -0.00000 0.00000 0.00000 0.00000 -0.01481 D49 -3.13958 -0.00000 0.00000 0.00000 0.00000 -3.13958 D50 2.06678 -0.00000 0.00000 0.00000 0.00000 2.06678 D51 -1.05800 -0.00000 0.00000 0.00000 0.00000 -1.05800 D52 -2.11352 0.00000 0.00000 0.00000 0.00000 -2.11352 D53 1.04489 0.00000 0.00000 0.00000 0.00000 1.04489 D54 1.00530 0.00000 0.00000 -0.00000 -0.00000 1.00530 D55 3.10089 0.00000 0.00000 -0.00000 -0.00000 3.10089 D56 -1.09044 0.00000 0.00000 -0.00000 -0.00000 -1.09044 D57 -1.13255 -0.00000 0.00000 -0.00000 -0.00000 -1.13255 D58 0.96304 0.00000 0.00000 -0.00000 -0.00000 0.96304 D59 3.05489 0.00000 0.00000 -0.00000 -0.00000 3.05489 D60 3.08475 -0.00000 0.00000 -0.00000 -0.00000 3.08475 D61 -1.10285 -0.00000 0.00000 -0.00000 -0.00000 -1.10285 D62 0.98900 -0.00000 0.00000 -0.00000 -0.00000 0.98900 D63 2.36157 0.00000 0.00000 0.00001 0.00001 2.36158 D64 -0.80685 0.00000 0.00000 0.00000 0.00000 -0.80685 D65 -1.77326 0.00000 0.00000 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0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.667910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.974690 6.690761 2 9 0 -2.005713 10.809890 2.800685 3 9 0 2.376878 9.376340 -0.045207 4 8 0 1.082202 8.429158 4.468246 5 7 0 1.113726 11.197463 5.094418 6 7 0 2.110725 10.925703 5.960581 7 7 0 2.709682 12.600558 4.564307 8 7 0 -0.487485 7.381429 6.489831 9 7 0 3.762028 4.214170 11.976207 10 6 0 3.041272 11.791809 5.602535 11 6 0 1.488470 12.192829 4.270738 12 6 0 -0.111224 10.433396 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351087 8.339121 4.375555 15 6 0 -1.359640 7.114142 3.454090 16 6 0 -1.472872 7.892053 5.805473 17 6 0 -2.183147 7.278340 8.048180 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979139 4.695374 11.264640 20 6 0 0.124099 6.441116 8.680366 21 6 0 -0.114193 6.366088 10.060062 22 6 0 0.815952 5.792530 10.910347 23 6 0 2.015211 5.286093 10.390443 24 6 0 2.268740 5.363329 9.014990 25 6 0 1.329047 5.936218 8.173048 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179769 9.297354 1.971189 28 6 0 1.290965 9.730390 0.659122 29 6 0 0.322970 10.513902 0.051131 30 6 0 -0.795762 10.871925 0.795767 31 6 0 -0.904815 10.438427 2.106543 32 1 0 3.992240 11.844984 6.115391 33 1 0 0.847762 12.585373 3.493318 34 1 0 0.913497 7.994716 5.326202 35 1 0 -2.211900 8.970716 4.138448 36 1 0 -2.733203 7.070673 8.954774 37 1 0 -1.027603 6.774975 10.479588 38 1 0 0.624861 5.741240 11.976800 39 1 0 3.197453 4.972062 8.613623 40 1 0 1.520224 5.990342 7.107176 41 1 0 1.956270 8.687224 2.415415 42 1 0 0.444779 10.833870 -0.977528 43 1 0 -1.585664 11.482755 0.372736 44 1 0 -0.939443 11.086314 4.830997 45 1 0 -0.257531 10.108592 6.143624 46 1 0 -0.475118 6.499511 3.636288 47 1 0 -2.250846 6.507581 3.634409 48 1 0 -1.360420 7.421574 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436665 3.891314 5.597123 2.838415 0.000000 6 N 5.915076 5.190705 6.208128 3.085071 1.348369 7 N 7.622599 5.343389 5.635065 4.478672 2.190152 8 N 2.553890 5.260148 7.408844 2.765585 4.367284 9 N 9.343900 12.687023 13.156027 9.017597 10.155732 10 C 7.197944 5.855474 6.178422 4.053639 2.080111 11 C 6.593036 4.035207 5.229653 3.790684 1.345227 12 C 4.083235 3.012063 5.822690 2.419819 1.443817 13 C 4.030936 2.883120 4.878049 1.401434 2.494205 14 C 2.844724 3.002241 5.875091 2.436718 3.842159 15 C 3.713293 3.808268 5.596802 2.953028 5.047943 16 C 1.735557 4.222137 7.159200 2.933438 4.256973 17 C 1.713547 6.327680 9.523568 4.980242 5.912157 18 C 2.541054 6.343759 8.777350 4.077289 5.328707 19 C 8.184604 11.570419 12.255073 7.983137 9.155794 20 C 3.980310 7.628430 9.477668 4.755231 6.038313 21 C 4.696554 8.719162 10.834368 6.079147 7.036164 22 C 6.070422 9.944964 11.632040 6.965871 7.945250 23 C 6.760363 10.211983 11.214443 6.769178 7.987794 24 C 6.292556 9.303417 9.909749 5.610709 7.123346 25 C 4.977692 7.983457 8.970625 4.472274 6.099592 26 C 5.258510 2.373359 3.623314 2.355569 3.015539 27 C 6.417900 3.622585 2.346308 2.645483 3.656411 28 C 7.586999 4.076726 1.341879 4.030659 4.674994 29 C 7.831496 3.615303 2.349865 4.943025 5.150465 30 C 6.916897 2.342547 3.606890 4.793846 4.714925 31 C 5.596670 1.353438 4.065411 3.682803 3.684840 32 H 7.980651 6.930666 6.830561 4.780091 3.122100 33 H 6.782831 3.431384 5.015700 4.275461 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217360 35 H 2.840965 2.283568 6.222892 3.354574 4.114860 36 H 2.448668 7.237665 10.603239 6.044148 6.836052 37 H 4.420603 8.729421 11.363490 6.582084 7.289976 38 H 6.768008 10.807970 12.681174 7.988268 8.796393 39 H 7.118213 9.743891 9.749172 5.797408 7.448646 40 H 4.920741 7.362482 7.959612 3.619894 5.597369 41 H 6.556613 4.511258 2.589683 2.246043 3.766727 42 H 8.865273 4.503374 2.593573 5.987103 6.119495 43 H 7.356769 2.554236 4.507039 5.763260 5.446318 44 H 4.151773 2.309872 6.139981 3.358440 2.072981 45 H 3.489195 3.837082 6.765939 2.724385 2.041279 46 H 4.206825 4.649766 5.473887 2.615518 5.169267 47 H 3.464302 4.389197 6.571544 3.936617 5.953735 48 H 4.608589 3.471784 4.877944 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426362 6.416293 0.000000 9 N 9.162927 11.241672 7.628251 0.000000 10 C 1.320702 1.357182 5.717593 9.927930 0.000000 11 C 2.201903 1.320524 5.654940 11.322646 2.084632 12 C 2.428929 3.599160 3.369686 10.039902 3.467600 13 C 3.296759 4.404940 2.968398 10.008629 4.285968 14 C 4.602919 5.889424 2.476519 10.046346 5.720083 15 C 5.731835 6.920457 3.169830 10.357016 6.772327 16 C 4.697793 6.419055 1.303868 8.888699 5.968817 17 C 6.008216 8.025157 2.305287 7.756522 7.324420 18 C 5.221103 7.349925 1.377438 6.859216 6.524973 19 C 8.228255 10.366243 6.483145 1.162239 9.078694 20 C 5.608515 7.846395 2.461030 5.390397 6.827361 21 C 6.522738 8.777597 3.730525 4.829850 7.698374 22 C 7.247488 9.497772 4.874885 3.508082 8.313619 23 C 7.172029 9.376969 5.086128 2.591339 8.142555 24 C 6.347787 8.507673 4.248050 3.509883 7.318949 25 C 5.513710 7.703414 2.867341 4.832066 6.620211 26 C 4.032522 4.368329 4.425231 11.345273 4.659878 27 C 4.408339 4.469458 5.183496 11.515520 4.782696 28 C 5.496022 5.049861 6.532815 12.830091 5.634746 29 C 6.187669 5.515368 7.205975 13.918375 6.311917 30 C 5.926707 5.429383 6.685877 13.787725 6.218845 31 C 4.917777 4.876475 5.360281 12.567062 5.442904 32 H 2.099795 2.149816 6.334939 9.624525 1.081753 33 H 3.230629 2.148021 6.151666 12.269041 3.144841 34 H 3.229006 5.002054 1.921693 8.162672 4.361388 35 H 5.082051 6.130178 3.320910 10.942715 6.139865 36 H 6.876779 8.915201 3.348994 7.712113 8.177480 37 H 6.891957 9.104684 4.071569 5.633662 8.093826 38 H 8.079687 10.312214 5.833897 3.489092 9.114805 39 H 6.607984 8.650366 4.888180 3.492866 7.456540 40 H 5.101094 7.181639 2.519352 5.646940 6.183409 41 H 4.195575 4.527643 4.927261 10.708768 4.579674 42 H 7.135906 6.242027 8.279487 14.920583 7.138392 43 H 6.722917 6.104814 7.446188 14.699342 6.989624 44 H 3.256576 3.959820 4.084380 10.971974 4.115712 45 H 2.511934 4.184315 2.758651 9.215209 3.742739 46 H 5.628508 6.944562 2.986744 9.629664 6.651281 47 H 6.629795 7.911758 3.467923 10.535653 7.733246 48 H 6.080014 6.931679 4.176795 11.319270 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879772 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204307 4.782155 4.813015 3.912256 4.670202 18 C 6.661861 4.379522 4.266506 3.668016 4.343729 19 C 10.360917 8.962785 8.925030 8.915562 9.256356 20 C 7.374858 5.359820 5.279502 4.930517 5.474340 21 C 8.368735 6.405261 6.525922 6.142995 6.763844 22 C 9.246649 7.484607 7.592210 7.340619 7.878808 23 C 9.242903 7.673300 7.625208 7.538688 7.927444 24 C 8.352175 6.826710 6.592808 6.594152 6.866884 25 C 7.375542 5.627580 5.337016 5.232400 5.557437 26 C 3.298164 2.514032 1.523566 2.534568 2.995632 27 C 3.710392 3.580683 2.532167 3.620003 3.662514 28 C 4.375659 4.720968 3.806714 4.767384 4.656427 29 C 4.688526 5.079993 4.350247 5.121795 5.096045 30 C 4.363247 4.392021 3.848213 4.420222 4.637410 31 C 3.672804 3.108368 2.562049 3.123245 3.615746 32 H 3.129313 4.453988 5.212209 6.623386 7.622730 33 H 1.081194 2.858400 3.576229 4.862503 5.899876 34 H 4.366779 2.653892 1.922023 2.480058 3.073657 35 H 4.908387 2.738589 2.167764 1.093678 2.154428 36 H 8.123989 5.740243 5.872316 4.948580 5.669751 37 H 8.615891 6.560177 6.818620 6.309549 7.041512 38 H 10.087230 8.347758 8.555193 8.272380 8.857747 39 H 8.597718 7.282556 6.933635 7.070185 7.209464 40 H 6.820354 5.136487 4.617547 4.606837 4.785559 41 H 3.993786 3.820294 2.723205 3.860302 3.814275 42 H 5.520902 6.127853 5.434079 6.172877 6.060656 43 H 5.014871 5.072943 4.697424 5.095098 5.350758 44 H 2.726359 1.091399 2.187958 2.814950 4.224996 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055748 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237485 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451888 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290041 6.760421 27 C 4.869611 7.232941 6.550392 10.525407 7.367876 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909426 9.544151 30 C 5.868156 8.211953 7.959616 12.727802 9.090935 31 C 4.526454 6.850061 6.606925 11.486448 7.762236 32 H 6.751975 7.919931 7.032495 8.868938 7.123440 33 H 5.723517 7.622189 7.212805 11.277779 8.073478 34 H 2.436185 4.184682 3.169493 7.100533 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032293 2.684770 4.592372 2.151113 41 H 4.887105 7.130761 6.272195 9.761655 6.903004 42 H 7.638113 10.050432 9.625273 13.927483 10.614803 43 H 6.513101 8.771917 8.661001 13.621290 9.867022 44 H 3.381930 5.137872 5.005717 9.878824 6.125898 45 H 2.550381 3.917353 3.530033 8.124270 4.475610 46 H 2.764064 4.794656 4.184801 8.566128 5.079881 47 H 2.689893 4.481074 4.392493 9.426413 5.577317 48 H 3.434239 5.704169 5.400073 10.234686 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033778 9.075261 9.029448 7.920552 6.709400 27 C 8.700376 9.608574 9.363334 8.141102 7.055677 28 C 10.083188 10.991815 10.722636 9.478808 8.417617 29 C 10.843163 11.851453 11.708759 10.519752 9.377255 30 C 10.324450 11.432523 11.452549 10.358157 9.126899 31 C 8.970368 10.102097 10.183128 9.140826 7.877976 32 H 7.901995 8.349407 8.074885 7.306845 6.800005 33 H 9.095438 10.057636 10.110032 9.201411 8.145107 34 H 5.110578 6.003483 5.847816 4.729486 3.537602 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285649 4.289517 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253188 9.046736 8.670192 7.395965 6.411847 42 H 11.920651 12.917989 12.746562 11.537073 10.416428 43 H 11.053950 12.214240 12.317442 11.269089 10.005223 44 H 7.092580 8.250094 8.560373 7.781439 6.545138 45 H 5.418983 6.519386 6.815961 6.094613 4.903518 46 H 6.435289 7.421496 7.300187 6.144110 4.914723 47 H 6.773059 7.928166 8.083024 7.119454 5.808729 48 H 7.826869 8.928789 8.928321 7.816195 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632363 5.619148 6.445096 7.211835 7.222894 33 H 3.133941 3.638430 4.047225 4.051549 3.593585 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760413 4.038208 4.995286 5.051054 4.097994 36 H 7.295014 8.309026 9.596138 10.023515 9.207202 37 H 8.337196 9.144821 10.514361 11.160481 10.517373 38 H 10.054506 10.633255 12.018604 12.848774 12.383762 39 H 8.143520 8.179311 9.463111 10.596740 10.577004 40 H 5.888130 6.118055 7.457742 8.466627 8.308280 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921158 4.976792 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428806 46 H 3.321163 3.652278 4.735097 5.441105 5.223923 47 H 4.005066 4.724220 5.637664 5.959447 5.405798 48 H 2.663179 3.187430 3.925584 4.235471 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483087 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992598 4.943472 0.000000 35 H 2.826886 7.117660 4.779484 3.483023 0.000000 36 H 7.847485 8.722827 8.547673 5.226739 5.203740 37 H 9.140232 8.363614 9.278237 5.640303 6.814242 38 H 11.037456 9.107746 10.902352 7.027938 8.939602 39 H 9.436728 7.355943 9.471065 5.015977 8.079451 40 H 7.118469 6.432055 7.550272 2.749091 5.623587 41 H 3.368667 5.273181 4.193593 3.168536 4.519165 42 H 3.389583 7.994768 4.818570 6.929466 6.058258 43 H 2.135477 8.013882 4.107963 6.553552 4.569803 44 H 2.800644 5.152354 2.688990 3.638213 2.564084 45 H 4.101925 4.590905 3.792128 2.551070 3.022425 46 H 4.247331 7.394411 6.229620 2.649471 3.061933 47 H 4.426931 8.580167 6.823549 3.884173 2.514479 48 H 3.065670 7.872802 5.720515 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306852 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761552 4.298864 4.957516 2.473736 0.000000 41 H 8.207777 8.808579 10.093143 7.332172 5.429174 42 H 11.086561 12.243694 13.920557 11.572734 9.485714 43 H 9.717751 11.163471 13.134143 11.540344 9.228533 44 H 6.028969 7.106475 9.059765 8.294953 6.099170 45 H 4.822910 5.523278 7.340185 6.664964 4.587900 46 H 5.806157 6.871089 8.446837 6.371400 4.035803 47 H 5.371780 6.958757 8.857339 7.538856 5.152535 48 H 6.700822 8.106799 9.918426 8.081797 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976517 4.522263 0.000000 45 H 4.562975 7.192362 6.079096 1.773114 0.000000 46 H 3.491170 6.396888 6.059439 4.762529 4.399948 47 H 4.892506 6.874091 5.986094 4.910844 4.820451 48 H 3.549986 5.132952 4.547080 4.414828 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9919056277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000012 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3517 3347. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2264 1344. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000108 -0.000000298 -0.000000308 2 9 0.000000107 0.000000429 0.000000227 3 9 0.000000375 0.000001073 0.000000321 4 8 0.000000082 0.000000214 -0.000000075 5 7 -0.000000003 0.000000031 0.000000442 6 7 -0.000000109 -0.000000019 0.000000761 7 7 -0.000000176 0.000000208 0.000000932 8 7 -0.000000072 -0.000000165 -0.000000264 9 7 -0.000000412 -0.000001057 -0.000000555 10 6 -0.000000062 -0.000000017 0.000000656 11 6 -0.000000016 0.000000407 0.000000807 12 6 0.000000043 0.000000024 0.000000285 13 6 0.000000118 0.000000216 0.000000160 14 6 0.000000113 0.000000109 -0.000000160 15 6 0.000000161 0.000000292 -0.000000375 16 6 0.000000004 -0.000000158 -0.000000299 17 6 -0.000000128 -0.000000506 -0.000000474 18 6 -0.000000153 -0.000000541 -0.000000249 19 6 -0.000000113 -0.000001144 -0.000000311 20 6 -0.000000190 -0.000000569 -0.000000382 21 6 -0.000000315 -0.000000825 -0.000000539 22 6 -0.000000452 -0.000000904 -0.000000430 23 6 -0.000000369 -0.000000797 -0.000000485 24 6 -0.000000214 -0.000000567 -0.000000641 25 6 -0.000000154 -0.000000461 -0.000000380 26 6 0.000000216 0.000000492 0.000000175 27 6 0.000000268 0.000000645 0.000000202 28 6 0.000000328 0.000000910 0.000000255 29 6 0.000000362 0.000000990 0.000000376 30 6 0.000000295 0.000000809 0.000000353 31 6 0.000000177 0.000000607 0.000000175 32 1 -0.000000142 -0.000000027 0.000000890 33 1 0.000000047 0.000000368 0.000000814 34 1 -0.000000019 0.000000047 0.000000009 35 1 0.000000095 0.000000184 -0.000000105 36 1 -0.000000202 -0.000000730 -0.000000492 37 1 -0.000000312 -0.000000937 -0.000000413 38 1 -0.000000396 -0.000001176 -0.000000439 39 1 -0.000000109 -0.000000534 -0.000000415 40 1 -0.000000057 -0.000000296 -0.000000357 41 1 0.000000225 0.000000604 0.000000170 42 1 0.000000430 0.000001170 0.000000439 43 1 0.000000302 0.000000868 0.000000399 44 1 -0.000000014 0.000000064 0.000000357 45 1 -0.000000124 -0.000000114 0.000000282 46 1 0.000000207 0.000000316 -0.000000431 47 1 0.000000200 0.000000257 -0.000000572 48 1 0.000000267 0.000000507 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001176 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000044 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= 4.77D-11 DEPred=-6.67D-12 R=-7.16D+00 Trust test=-7.16D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00215 0.00304 0.00329 0.00421 0.00767 Eigenvalues --- 0.00962 0.01037 0.01186 0.01408 0.01632 Eigenvalues --- 0.01803 0.01894 0.02049 0.02078 0.02080 Eigenvalues --- 0.02139 0.02151 0.02175 0.02184 0.02192 Eigenvalues --- 0.02202 0.02210 0.02220 0.02232 0.02238 Eigenvalues --- 0.02244 0.02263 0.02268 0.02296 0.02419 Eigenvalues --- 0.02425 0.02499 0.03141 0.04595 0.04707 Eigenvalues --- 0.04851 0.05059 0.05441 0.05560 0.05605 Eigenvalues --- 0.05744 0.05876 0.06025 0.06679 0.07138 Eigenvalues --- 0.07380 0.08473 0.08780 0.09727 0.12690 Eigenvalues --- 0.15108 0.15286 0.15754 0.15877 0.15946 Eigenvalues --- 0.15988 0.16000 0.16002 0.16007 0.16007 Eigenvalues --- 0.16020 0.16047 0.16134 0.16822 0.18395 Eigenvalues --- 0.19002 0.19443 0.20584 0.21751 0.22107 Eigenvalues --- 0.22294 0.22885 0.22956 0.23406 0.23828 Eigenvalues --- 0.24041 0.24458 0.24642 0.24940 0.24986 Eigenvalues --- 0.25026 0.25328 0.25562 0.25755 0.26807 Eigenvalues --- 0.27209 0.27852 0.29389 0.29841 0.30690 Eigenvalues --- 0.32471 0.33541 0.34393 0.34449 0.34532 Eigenvalues --- 0.34570 0.34681 0.34800 0.34860 0.35332 Eigenvalues --- 0.35420 0.35455 0.35457 0.35491 0.35498 Eigenvalues --- 0.35689 0.35874 0.35970 0.36518 0.36932 Eigenvalues --- 0.39577 0.40515 0.41285 0.41888 0.42410 Eigenvalues --- 0.42947 0.43845 0.45474 0.45614 0.46621 Eigenvalues --- 0.46706 0.46929 0.47088 0.47443 0.47683 Eigenvalues --- 0.48017 0.48180 0.49237 0.51247 0.52383 Eigenvalues --- 0.52821 0.54208 0.54344 0.56434 0.59484 Eigenvalues --- 0.63532 0.68012 1.26564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.54433254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15048340D-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 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 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2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 -0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 0.00000 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3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.207777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963368 7.974696 6.690761 2 9 0 -2.005712 10.809883 2.800684 3 9 0 2.376889 9.376355 -0.045202 4 8 0 1.082206 8.429155 4.468245 5 7 0 1.113720 11.197467 5.094416 6 7 0 2.110733 10.925704 5.960561 7 7 0 2.709653 12.600588 4.564308 8 7 0 -0.487483 7.381421 6.489829 9 7 0 3.762018 4.214153 11.976209 10 6 0 3.041265 11.791825 5.602517 11 6 0 1.488441 12.192852 4.270748 12 6 0 -0.111225 10.433390 5.111897 13 6 0 -0.056025 9.193825 4.178893 14 6 0 -1.351083 8.339114 4.375553 15 6 0 -1.359631 7.114134 3.454089 16 6 0 -1.472869 7.892048 5.805470 17 6 0 -2.183142 7.278348 8.048182 18 6 0 -0.863337 7.033939 7.768628 19 6 0 2.979131 4.695360 11.264642 20 6 0 0.124100 6.441113 8.680366 21 6 0 -0.114178 6.366118 10.060067 22 6 0 0.815964 5.792558 10.910352 23 6 0 2.015205 5.286084 10.390445 24 6 0 2.268721 5.363286 9.014987 25 6 0 1.329031 5.936180 8.173045 26 6 0 0.063087 9.648903 2.729765 27 6 0 1.179776 9.297359 1.971191 28 6 0 1.290973 9.730398 0.659125 29 6 0 0.322977 10.513908 0.051135 30 6 0 -0.795758 10.871925 0.795769 31 6 0 -0.904812 10.438424 2.106544 32 1 0 3.992240 11.845001 6.115361 33 1 0 0.847719 12.585401 3.493343 34 1 0 0.913502 7.994712 5.326201 35 1 0 -2.211897 8.970707 4.138443 36 1 0 -2.733197 7.070687 8.954778 37 1 0 -1.027574 6.775036 10.479594 38 1 0 0.624885 5.741294 11.976809 39 1 0 3.197420 4.971991 8.613618 40 1 0 1.520197 5.990279 7.107169 41 1 0 1.956278 8.687231 2.415418 42 1 0 0.444787 10.833879 -0.977523 43 1 0 -1.585662 11.482753 0.372738 44 1 0 -0.939449 11.086302 4.831003 45 1 0 -0.257526 10.108583 6.143626 46 1 0 -0.475108 6.499505 3.636290 47 1 0 -2.250836 6.507572 3.634405 48 1 0 -1.360408 7.421565 2.405470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907962 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638187 4.240739 4.790052 0.000000 5 N 5.436654 3.891308 5.597117 2.838421 0.000000 6 N 5.915077 5.190699 6.208101 3.085066 1.348369 7 N 7.622588 5.343375 5.635068 4.478690 2.190152 8 N 2.553891 5.260148 7.408847 2.765587 4.367291 9 N 9.343900 12.687026 13.156034 9.017602 10.155749 10 C 7.197942 5.855464 6.178400 4.053645 2.080111 11 C 6.593020 4.035195 5.229668 3.790705 1.345227 12 C 4.083223 3.012065 5.822689 2.419819 1.443817 13 C 4.030931 2.883121 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875093 2.436718 3.842160 15 C 3.713300 3.808270 5.596808 2.953026 5.047944 16 C 1.735557 4.222135 7.159202 2.933439 4.256974 17 C 1.713547 6.327673 9.523570 4.980241 5.912150 18 C 2.541054 6.343756 8.777352 4.077289 5.328708 19 C 8.184603 11.570421 12.255080 7.983142 9.155809 20 C 3.980310 7.628428 9.477671 4.755233 6.038318 21 C 4.696555 8.719150 10.834362 6.079138 7.036146 22 C 6.070422 9.944955 11.632036 6.965865 7.945239 23 C 6.760362 10.211984 11.214449 6.769182 7.987806 24 C 6.292554 9.303427 9.909765 5.610724 7.123382 25 C 4.977690 7.983467 8.970641 4.472291 6.099627 26 C 5.258507 2.373360 3.623314 2.355569 3.015535 27 C 6.417899 3.622585 2.346308 2.645483 3.656406 28 C 7.586998 4.076726 1.341878 4.030659 4.674988 29 C 7.831494 3.615303 2.349865 4.943025 5.150457 30 C 6.916893 2.342547 3.606890 4.793846 4.714917 31 C 5.596665 1.353438 4.065411 3.682803 3.684833 32 H 7.980653 6.930655 6.830528 4.780093 3.122100 33 H 6.782806 3.431371 5.015740 4.275489 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217367 35 H 2.840964 2.283568 6.222893 3.354573 4.114859 36 H 2.448669 7.237658 10.603241 6.044146 6.836042 37 H 4.420604 8.729399 11.363475 6.582066 7.289937 38 H 6.768008 10.807955 12.681164 7.988257 8.796369 39 H 7.118211 9.743909 9.749197 5.797433 7.448701 40 H 4.920738 7.362502 7.959638 3.619927 5.597429 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865271 4.503374 2.593573 5.987103 6.119486 43 H 7.356763 2.554236 4.507039 5.763260 5.446310 44 H 4.151751 2.309874 6.139984 3.358440 2.072980 45 H 3.489185 3.837087 6.765937 2.724383 2.041280 46 H 4.206831 4.649769 5.473896 2.615517 5.169270 47 H 3.464314 4.389198 6.571550 3.936616 5.953736 48 H 4.608596 3.471788 4.877949 3.352110 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426374 6.416308 0.000000 9 N 9.162951 11.241710 7.628251 0.000000 10 C 1.320702 1.357182 5.717608 9.927968 0.000000 11 C 2.201903 1.320524 5.654950 11.322672 2.084632 12 C 2.428930 3.599160 3.369685 10.039905 3.467600 13 C 3.296753 4.404946 2.968399 10.008633 4.285967 14 C 4.602919 5.889428 2.476519 10.046347 5.720085 15 C 5.731831 6.920465 3.169827 10.357013 6.772328 16 C 4.697799 6.419059 1.303868 8.888699 5.968824 17 C 6.008221 8.025151 2.305287 7.756521 7.324423 18 C 5.221114 7.349932 1.377438 6.859215 6.524985 19 C 8.228279 10.366279 6.483146 1.162239 9.078730 20 C 5.608529 7.846411 2.461030 5.390397 6.827381 21 C 6.522729 8.777586 3.730522 4.829850 7.698368 22 C 7.247485 9.497769 4.874883 3.508083 8.313621 23 C 7.172050 9.376999 5.086127 2.591339 8.142587 24 C 6.347832 8.507732 4.248052 3.509883 7.319009 25 C 5.513755 7.703469 2.867344 4.832066 6.620267 26 C 4.032507 4.368329 4.425233 11.345278 4.659867 27 C 4.408317 4.469463 5.183499 11.515526 4.782680 28 C 5.495997 5.049860 6.532817 12.830098 5.634725 29 C 6.187647 5.515359 7.205977 13.918381 6.311895 30 C 5.926690 5.429370 6.685878 13.787729 6.218825 31 C 4.917764 4.876465 5.360282 12.567066 5.442890 32 H 2.099795 2.149816 6.334957 9.624572 1.081753 33 H 3.230629 2.148021 6.151674 12.269065 3.144841 34 H 3.229007 5.002073 1.921696 8.162676 4.361398 35 H 5.082052 6.130175 3.320911 10.942716 6.139864 36 H 6.876782 8.915192 3.348994 7.712110 8.177482 37 H 6.891928 9.104644 4.071563 5.633663 8.093794 38 H 8.079670 10.312194 5.833894 3.489092 9.114791 39 H 6.608048 8.650453 4.888184 3.492866 7.456625 40 H 5.101163 7.181723 2.519358 5.646941 6.183492 41 H 4.195552 4.527655 4.927264 10.708774 4.579661 42 H 7.135883 6.242016 8.279489 14.920589 7.138368 43 H 6.722902 6.104796 7.446189 14.699346 6.989604 44 H 3.256578 3.959815 4.084375 10.971973 4.115712 45 H 2.511941 4.184314 2.758650 9.215208 3.742743 46 H 5.628503 6.944576 2.986740 9.629659 6.651285 47 H 6.629794 7.911764 3.467921 10.535648 7.733248 48 H 6.080006 6.931685 4.176793 11.319266 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374607 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879781 3.914627 2.559267 1.532888 0.000000 16 C 5.442577 2.965390 2.519489 1.503118 2.479308 17 C 7.204295 4.782143 4.813011 3.912257 4.670207 18 C 6.661862 4.379516 4.266504 3.668016 4.343730 19 C 10.360941 8.962788 8.925032 8.915562 9.256353 20 C 7.374867 5.359816 5.279501 4.930517 5.474340 21 C 8.368717 6.405240 6.525911 6.142992 6.763847 22 C 9.246639 7.484590 7.592202 7.340616 7.878810 23 C 9.242922 7.673300 7.625209 7.538688 7.927441 24 C 8.352222 6.826727 6.592820 6.594155 6.866876 25 C 7.375586 5.627598 5.337029 5.232403 5.557430 26 C 3.298172 2.514032 1.523567 2.534569 2.995635 27 C 3.710406 3.580682 2.532167 3.620005 3.662519 28 C 4.375670 4.720967 3.806714 4.767385 4.656432 29 C 4.688528 5.079993 4.350247 5.121796 5.096050 30 C 4.363243 4.392022 3.848214 4.420223 4.637414 31 C 3.672800 3.108368 2.562050 3.123245 3.615749 32 H 3.129313 4.453988 5.212205 6.623388 7.622729 33 H 1.081194 2.858398 3.576243 4.862507 5.899890 34 H 4.366797 2.653892 1.922022 2.480058 3.073655 35 H 4.908383 2.738590 2.167764 1.093678 2.154428 36 H 8.123973 5.740230 5.872312 4.948580 5.669758 37 H 8.615848 6.560139 6.818599 6.309542 7.041518 38 H 10.087204 8.347732 8.555180 8.272376 8.857751 39 H 8.597788 7.282586 6.933655 7.070190 7.209454 40 H 6.820426 5.136525 4.617574 4.606843 4.785546 41 H 3.993807 3.820293 2.723204 3.860304 3.814279 42 H 5.520904 6.127853 5.434079 6.172878 6.060661 43 H 5.014861 5.072944 4.697425 5.095098 5.350762 44 H 2.726352 1.091399 2.187957 2.814946 4.224993 45 H 3.301553 1.091499 2.176595 2.730013 4.173126 46 H 6.055763 4.217260 2.780182 2.167488 1.092404 47 H 6.834437 4.708818 3.511356 2.171037 1.093014 48 H 5.861773 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594517 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026625 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322951 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451889 2.423444 25 C 4.157099 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241044 5.752081 10.290045 6.760422 27 C 4.869612 7.232941 6.550393 10.525412 7.367878 28 C 6.123987 8.525267 7.902972 11.860795 8.747645 29 C 6.573552 8.983443 8.548522 12.909431 9.544153 30 C 5.868156 8.211950 7.959615 12.727806 9.090935 31 C 4.526453 6.850056 6.606924 11.486451 7.762236 32 H 6.751984 7.919940 7.032513 8.868983 7.123466 33 H 5.723515 7.622170 7.212801 11.277799 8.073482 34 H 2.436187 4.184682 3.169494 7.100537 3.779848 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214651 6.603661 2.938675 37 H 4.826328 2.738691 2.728249 4.582034 2.162193 38 H 6.863798 5.067707 4.646990 2.672758 3.406914 39 H 6.182558 5.881280 4.631996 2.674342 3.407062 40 H 3.777511 4.032288 2.684769 4.592373 2.151113 41 H 4.887107 7.130763 6.272197 9.761661 6.903007 42 H 7.638113 10.050431 9.625274 13.927488 10.614804 43 H 6.513100 8.771912 8.660999 13.621293 9.867022 44 H 3.381920 5.137852 5.005705 9.878822 6.125889 45 H 2.550380 3.917341 3.530025 8.124268 4.475603 46 H 2.764064 4.794661 4.184801 8.566123 5.079879 47 H 2.689894 4.481083 4.392495 9.426409 5.577317 48 H 3.434240 5.704174 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788677 2.410461 1.385673 0.000000 26 C 8.033768 9.075254 9.029451 7.920565 6.709413 27 C 8.700368 9.608569 9.363338 8.141117 7.055692 28 C 10.083181 10.991809 10.722641 9.478822 8.417632 29 C 10.843154 11.851447 11.708763 10.519766 9.377269 30 C 10.324440 11.432515 11.452552 10.358169 9.126911 31 C 8.970357 10.102088 10.183130 9.140838 7.877988 32 H 7.901995 8.349415 8.074924 7.306913 6.800067 33 H 9.095416 10.057622 10.110048 9.201453 8.145147 34 H 5.110571 6.003478 5.847819 4.729499 3.537618 35 H 6.800730 8.070150 8.398355 7.541226 6.166403 36 H 2.928710 4.249050 5.271933 5.285643 4.289511 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147212 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253182 9.046732 8.670198 7.395981 6.411863 42 H 11.920643 12.917983 12.746566 11.537087 10.416441 43 H 11.053939 12.214232 12.317444 11.269100 10.005234 44 H 7.092553 8.250072 8.560369 7.781451 6.545151 45 H 5.418957 6.519366 6.815957 6.094627 4.903534 46 H 6.435292 7.421498 7.300183 6.144101 4.914713 47 H 6.773068 7.928173 8.083021 7.119441 5.808717 48 H 7.826871 8.928789 8.928318 7.816188 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632348 5.619126 6.445067 7.211806 7.222870 33 H 3.133962 3.638465 4.047259 4.051572 3.593594 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760412 4.038208 4.995286 5.051053 4.097993 36 H 7.295011 8.309026 9.596137 10.023514 9.207198 37 H 8.337176 9.144804 10.514344 11.160462 10.517353 38 H 10.054494 10.633244 12.018593 12.848762 12.383749 39 H 8.143542 8.179335 9.463135 10.596763 10.577025 40 H 5.888155 6.118083 7.457768 8.466651 8.308302 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736128 3.983712 4.921161 4.976796 4.043478 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321167 3.652285 4.735105 5.441113 5.223929 47 H 4.005069 4.724224 5.637669 5.959452 5.405801 48 H 2.663182 3.187434 3.925589 4.235477 3.849020 31 32 33 34 35 31 C 0.000000 32 H 6.483069 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432176 4.992607 4.943493 0.000000 35 H 2.826885 7.117660 4.779478 3.483023 0.000000 36 H 7.847481 8.722836 8.547648 5.226739 5.203740 37 H 9.140211 8.363588 9.278188 5.640288 6.814234 38 H 11.037442 9.107738 10.902323 7.027928 8.939598 39 H 9.436748 7.356038 9.471131 5.015998 8.079457 40 H 7.118491 6.432142 7.550338 2.749123 5.623594 41 H 3.368667 5.273161 4.193633 3.168536 4.519165 42 H 3.389583 7.994735 4.818592 6.929466 6.058258 43 H 2.135477 8.013858 4.107962 6.553552 4.569801 44 H 2.800647 5.152355 2.688978 3.638211 2.564080 45 H 4.101928 4.590910 3.792122 2.551067 3.022431 46 H 4.247335 7.394411 6.229642 2.649468 3.061933 47 H 4.426933 8.580168 6.823558 3.884172 2.514478 48 H 3.065675 7.872796 5.720532 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306865 0.000000 38 H 4.709211 2.457822 0.000000 39 H 6.300248 4.958166 4.303582 0.000000 40 H 4.761543 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808564 10.093133 7.332198 5.429203 42 H 11.086559 12.243676 13.920545 11.572757 9.485738 43 H 9.717745 11.163450 13.134128 11.540364 9.228553 44 H 6.028948 7.106431 9.059734 8.294978 6.099200 45 H 4.822897 5.523236 7.340155 6.664990 4.587935 46 H 5.806163 6.871096 8.446841 6.371386 4.035784 47 H 5.371790 6.958773 8.857350 7.538837 5.152511 48 H 6.700828 8.106803 9.918428 8.081789 5.696704 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976521 4.522267 0.000000 45 H 4.562971 7.192362 6.079099 1.773114 0.000000 46 H 3.491177 6.396896 6.059445 4.762527 4.399947 47 H 4.892510 6.874096 5.986097 4.910840 4.820452 48 H 3.549989 5.132958 4.547086 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307194 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9915856292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000017 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1635 131. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000064 -0.000000339 -0.000000286 2 9 0.000000181 0.000000402 0.000000232 3 9 0.000000418 0.000001054 0.000000280 4 8 0.000000159 0.000000238 -0.000000122 5 7 -0.000000074 0.000000083 0.000000618 6 7 -0.000000183 0.000000108 0.000000550 7 7 0.000000104 0.000000271 0.000000919 8 7 -0.000000084 -0.000000201 -0.000000351 9 7 -0.000000412 -0.000001072 -0.000000558 10 6 -0.000000088 -0.000000040 0.000000825 11 6 -0.000000141 0.000000090 0.000000789 12 6 0.000000061 0.000000042 0.000000252 13 6 0.000000036 0.000000386 0.000000006 14 6 0.000000099 0.000000011 -0.000000217 15 6 0.000000214 0.000000370 -0.000000343 16 6 0.000000010 -0.000000111 -0.000000155 17 6 -0.000000197 -0.000000531 -0.000000458 18 6 -0.000000089 -0.000000424 -0.000000341 19 6 -0.000000345 -0.000000958 -0.000000512 20 6 -0.000000166 -0.000000603 -0.000000436 21 6 -0.000000277 -0.000000848 -0.000000443 22 6 -0.000000238 -0.000001050 -0.000000508 23 6 -0.000000311 -0.000000844 -0.000000447 24 6 -0.000000198 -0.000000574 -0.000000331 25 6 -0.000000176 -0.000000452 -0.000000386 26 6 0.000000182 0.000000449 0.000000175 27 6 0.000000232 0.000000654 0.000000231 28 6 0.000000274 0.000000908 0.000000331 29 6 0.000000425 0.000000972 0.000000329 30 6 0.000000263 0.000000823 0.000000382 31 6 0.000000145 0.000000580 0.000000279 32 1 -0.000000128 0.000000003 0.000000882 33 1 0.000000024 0.000000405 0.000000745 34 1 0.000000002 -0.000000095 0.000000172 35 1 0.000000087 0.000000188 -0.000000119 36 1 -0.000000247 -0.000000743 -0.000000487 37 1 -0.000000357 -0.000000967 -0.000000417 38 1 -0.000000423 -0.000001191 -0.000000507 39 1 -0.000000150 -0.000000468 -0.000000421 40 1 -0.000000039 -0.000000249 -0.000000383 41 1 0.000000210 0.000000607 0.000000145 42 1 0.000000422 0.000001177 0.000000425 43 1 0.000000299 0.000000878 0.000000381 44 1 -0.000000035 0.000000102 0.000000378 45 1 -0.000000074 -0.000000141 0.000000231 46 1 0.000000195 0.000000323 -0.000000434 47 1 0.000000189 0.000000254 -0.000000568 48 1 0.000000268 0.000000525 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001191 RMS 0.000000453 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 0.000000044 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= -3.46D-11 DEPred=-1.21D-11 R= 2.86D+00 Trust test= 2.86D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00210 0.00315 0.00328 0.00397 0.00756 Eigenvalues --- 0.00953 0.01037 0.01192 0.01425 0.01633 Eigenvalues --- 0.01803 0.01894 0.02050 0.02078 0.02080 Eigenvalues --- 0.02139 0.02150 0.02175 0.02184 0.02193 Eigenvalues --- 0.02203 0.02211 0.02220 0.02233 0.02238 Eigenvalues --- 0.02244 0.02263 0.02268 0.02295 0.02415 Eigenvalues --- 0.02425 0.02499 0.03139 0.04589 0.04705 Eigenvalues --- 0.04866 0.05055 0.05439 0.05545 0.05603 Eigenvalues --- 0.05668 0.05814 0.06030 0.06674 0.07207 Eigenvalues --- 0.07353 0.08477 0.08803 0.09727 0.12702 Eigenvalues --- 0.15137 0.15295 0.15707 0.15891 0.15949 Eigenvalues --- 0.15990 0.16000 0.16002 0.16007 0.16008 Eigenvalues --- 0.16021 0.16050 0.16138 0.16833 0.18351 Eigenvalues --- 0.19025 0.19510 0.20695 0.21737 0.22113 Eigenvalues --- 0.22243 0.22849 0.22955 0.23408 0.23833 Eigenvalues --- 0.24046 0.24492 0.24654 0.24943 0.24985 Eigenvalues --- 0.25027 0.25333 0.25576 0.25760 0.26822 Eigenvalues --- 0.27224 0.27868 0.29399 0.29861 0.30737 Eigenvalues --- 0.32476 0.33557 0.34399 0.34451 0.34533 Eigenvalues --- 0.34574 0.34679 0.34801 0.34880 0.35332 Eigenvalues --- 0.35420 0.35457 0.35459 0.35491 0.35498 Eigenvalues --- 0.35689 0.35875 0.35970 0.36525 0.36965 Eigenvalues --- 0.39571 0.40504 0.41266 0.41857 0.42411 Eigenvalues --- 0.42982 0.43850 0.45495 0.45752 0.46665 Eigenvalues --- 0.46674 0.46922 0.47116 0.47460 0.47700 Eigenvalues --- 0.48019 0.48183 0.49370 0.51197 0.52289 Eigenvalues --- 0.53105 0.54247 0.54389 0.56439 0.59510 Eigenvalues --- 0.63657 0.68007 1.26557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.07612733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10023579D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.068638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974690 6.690761 2 9 0 -2.005713 10.809890 2.800685 3 9 0 2.376879 9.376341 -0.045207 4 8 0 1.082202 8.429158 4.468246 5 7 0 1.113726 11.197463 5.094418 6 7 0 2.110725 10.925703 5.960580 7 7 0 2.709681 12.600559 4.564307 8 7 0 -0.487485 7.381429 6.489831 9 7 0 3.762028 4.214170 11.976207 10 6 0 3.041271 11.791810 5.602535 11 6 0 1.488469 12.192830 4.270739 12 6 0 -0.111225 10.433396 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351087 8.339121 4.375555 15 6 0 -1.359640 7.114141 3.454090 16 6 0 -1.472872 7.892053 5.805473 17 6 0 -2.183146 7.278341 8.048180 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979139 4.695373 11.264640 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114192 6.366089 10.060063 22 6 0 0.815953 5.792532 10.910347 23 6 0 2.015211 5.286093 10.390443 24 6 0 2.268739 5.363326 9.014989 25 6 0 1.329046 5.936216 8.173048 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179769 9.297354 1.971189 28 6 0 1.290965 9.730390 0.659122 29 6 0 0.322971 10.513902 0.051132 30 6 0 -0.795761 10.871925 0.795767 31 6 0 -0.904815 10.438426 2.106543 32 1 0 3.992240 11.844984 6.115390 33 1 0 0.847760 12.585373 3.493319 34 1 0 0.913497 7.994715 5.326202 35 1 0 -2.211901 8.970715 4.138448 36 1 0 -2.733202 7.070674 8.954774 37 1 0 -1.027601 6.774978 10.479588 38 1 0 0.624863 5.741244 11.976800 39 1 0 3.197451 4.972058 8.613623 40 1 0 1.520223 5.990339 7.107175 41 1 0 1.956270 8.687225 2.415416 42 1 0 0.444780 10.833871 -0.977527 43 1 0 -1.585664 11.482755 0.372736 44 1 0 -0.939444 11.086313 4.830998 45 1 0 -0.257530 10.108591 6.143624 46 1 0 -0.475117 6.499511 3.636288 47 1 0 -2.250846 6.507581 3.634409 48 1 0 -1.360420 7.421574 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436664 3.891314 5.597123 2.838415 0.000000 6 N 5.915076 5.190705 6.208127 3.085071 1.348369 7 N 7.622599 5.343388 5.635065 4.478672 2.190152 8 N 2.553890 5.260149 7.408844 2.765585 4.367284 9 N 9.343900 12.687024 13.156027 9.017597 10.155733 10 C 7.197944 5.855474 6.178421 4.053639 2.080111 11 C 6.593035 4.035206 5.229653 3.790685 1.345227 12 C 4.083235 3.012063 5.822690 2.419818 1.443817 13 C 4.030935 2.883120 4.878049 1.401434 2.494205 14 C 2.844724 3.002241 5.875091 2.436718 3.842159 15 C 3.713293 3.808268 5.596803 2.953028 5.047943 16 C 1.735557 4.222137 7.159200 2.933438 4.256973 17 C 1.713547 6.327680 9.523568 4.980242 5.912157 18 C 2.541054 6.343759 8.777350 4.077289 5.328707 19 C 8.184604 11.570419 12.255073 7.983137 9.155794 20 C 3.980310 7.628430 9.477667 4.755231 6.038313 21 C 4.696554 8.719162 10.834367 6.079146 7.036162 22 C 6.070422 9.944964 11.632039 6.965870 7.945249 23 C 6.760363 10.211983 11.214443 6.769179 7.987794 24 C 6.292556 9.303418 9.909749 5.610710 7.123348 25 C 4.977692 7.983458 8.970626 4.472275 6.099594 26 C 5.258510 2.373359 3.623314 2.355569 3.015539 27 C 6.417899 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341879 4.030659 4.674994 29 C 7.831496 3.615303 2.349865 4.943025 5.150465 30 C 6.916897 2.342547 3.606890 4.793846 4.714925 31 C 5.596670 1.353438 4.065411 3.682803 3.684840 32 H 7.980651 6.930666 6.830559 4.780091 3.122100 33 H 6.782830 3.431383 5.015701 4.275462 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217360 35 H 2.840965 2.283569 6.222893 3.354574 4.114860 36 H 2.448668 7.237665 10.603239 6.044148 6.836051 37 H 4.420603 8.729420 11.363489 6.582083 7.289973 38 H 6.768008 10.807969 12.681173 7.988268 8.796391 39 H 7.118213 9.743893 9.749173 5.797410 7.448649 40 H 4.920741 7.362483 7.959613 3.619896 5.597372 41 H 6.556613 4.511258 2.589683 2.246042 3.766727 42 H 8.865273 4.503374 2.593573 5.987103 6.119494 43 H 7.356769 2.554236 4.507039 5.763260 5.446318 44 H 4.151772 2.309873 6.139982 3.358440 2.072981 45 H 3.489195 3.837083 6.765939 2.724385 2.041279 46 H 4.206825 4.649766 5.473887 2.615518 5.169267 47 H 3.464303 4.389197 6.571544 3.936617 5.953735 48 H 4.608590 3.471784 4.877945 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426362 6.416294 0.000000 9 N 9.162928 11.241673 7.628251 0.000000 10 C 1.320702 1.357182 5.717593 9.927931 0.000000 11 C 2.201903 1.320524 5.654940 11.322647 2.084633 12 C 2.428929 3.599160 3.369686 10.039902 3.467600 13 C 3.296759 4.404940 2.968398 10.008630 4.285968 14 C 4.602919 5.889424 2.476519 10.046346 5.720083 15 C 5.731835 6.920457 3.169830 10.357016 6.772327 16 C 4.697793 6.419055 1.303868 8.888699 5.968817 17 C 6.008216 8.025156 2.305287 7.756522 7.324420 18 C 5.221104 7.349925 1.377438 6.859216 6.524973 19 C 8.228256 10.366244 6.483145 1.162239 9.078695 20 C 5.608515 7.846395 2.461030 5.390397 6.827362 21 C 6.522737 8.777596 3.730525 4.829850 7.698373 22 C 7.247487 9.497771 4.874885 3.508083 8.313618 23 C 7.172030 9.376970 5.086128 2.591339 8.142556 24 C 6.347789 8.507675 4.248050 3.509883 7.318952 25 C 5.513712 7.703417 2.867341 4.832066 6.620214 26 C 4.032522 4.368329 4.425231 11.345274 4.659878 27 C 4.408338 4.469458 5.183496 11.515520 4.782695 28 C 5.496020 5.049861 6.532815 12.830091 5.634745 29 C 6.187668 5.515367 7.205975 13.918375 6.311916 30 C 5.926706 5.429382 6.685877 13.787725 6.218844 31 C 4.917777 4.876474 5.360281 12.567063 5.442904 32 H 2.099795 2.149816 6.334940 9.624526 1.081753 33 H 3.230629 2.148021 6.151667 12.269042 3.144841 34 H 3.229006 5.002055 1.921693 8.162672 4.361388 35 H 5.082051 6.130178 3.320910 10.942715 6.139865 36 H 6.876778 8.915200 3.348994 7.712113 8.177480 37 H 6.891955 9.104681 4.071568 5.633662 8.093823 38 H 8.079685 10.312212 5.833897 3.489092 9.114803 39 H 6.607987 8.650370 4.888181 3.492866 7.456544 40 H 5.101098 7.181643 2.519352 5.646940 6.183413 41 H 4.195573 4.527643 4.927261 10.708768 4.579673 42 H 7.135905 6.242026 8.279488 14.920583 7.138391 43 H 6.722916 6.104813 7.446189 14.699343 6.989624 44 H 3.256576 3.959820 4.084380 10.971974 4.115712 45 H 2.511934 4.184314 2.758650 9.215209 3.742739 46 H 5.628508 6.944562 2.986744 9.629664 6.651281 47 H 6.629795 7.911758 3.467923 10.535653 7.733246 48 H 6.080014 6.931679 4.176795 11.319270 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788021 2.542724 1.564091 0.000000 15 C 5.879772 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204306 4.782155 4.813015 3.912256 4.670202 18 C 6.661860 4.379522 4.266506 3.668016 4.343729 19 C 10.360917 8.962785 8.925030 8.915562 9.256356 20 C 7.374859 5.359820 5.279502 4.930517 5.474340 21 C 8.368734 6.405260 6.525922 6.142995 6.763844 22 C 9.246648 7.484606 7.592210 7.340619 7.878808 23 C 9.242903 7.673300 7.625208 7.538688 7.927444 24 C 8.352177 6.826711 6.592809 6.594152 6.866883 25 C 7.375544 5.627581 5.337017 5.232401 5.557437 26 C 3.298164 2.514032 1.523566 2.534569 2.995632 27 C 3.710392 3.580683 2.532167 3.620003 3.662514 28 C 4.375659 4.720968 3.806714 4.767384 4.656427 29 C 4.688525 5.079993 4.350247 5.121795 5.096045 30 C 4.363247 4.392022 3.848213 4.420222 4.637411 31 C 3.672803 3.108368 2.562049 3.123245 3.615746 32 H 3.129314 4.453988 5.212209 6.623387 7.622730 33 H 1.081194 2.858400 3.576229 4.862503 5.899876 34 H 4.366779 2.653892 1.922023 2.480058 3.073657 35 H 4.908387 2.738590 2.167764 1.093678 2.154428 36 H 8.123988 5.740242 5.872316 4.948580 5.669752 37 H 8.615889 6.560175 6.818618 6.309549 7.041513 38 H 10.087228 8.347757 8.555193 8.272380 8.857747 39 H 8.597721 7.282557 6.933636 7.070186 7.209464 40 H 6.820358 5.136489 4.617549 4.606837 4.785559 41 H 3.993787 3.820294 2.723205 3.860302 3.814275 42 H 5.520901 6.127853 5.434079 6.172877 6.060656 43 H 5.014870 5.072943 4.697424 5.095098 5.350758 44 H 2.726359 1.091399 2.187958 2.814950 4.224996 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055748 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550392 10.525407 7.367876 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909426 9.544151 30 C 5.868156 8.211953 7.959616 12.727802 9.090935 31 C 4.526454 6.850060 6.606925 11.486449 7.762236 32 H 6.751975 7.919931 7.032496 8.868939 7.123441 33 H 5.723517 7.622188 7.212805 11.277779 8.073478 34 H 2.436185 4.184681 3.169492 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887105 7.130761 6.272195 9.761655 6.903003 42 H 7.638113 10.050432 9.625273 13.927483 10.614803 43 H 6.513101 8.771917 8.661001 13.621290 9.867023 44 H 3.381929 5.137870 5.005716 9.878824 6.125898 45 H 2.550381 3.917352 3.530032 8.124270 4.475609 46 H 2.764064 4.794656 4.184801 8.566128 5.079881 47 H 2.689893 4.481075 4.392493 9.426413 5.577317 48 H 3.434239 5.704169 5.400073 10.234686 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033777 9.075261 9.029448 7.920553 6.709400 27 C 8.700375 9.608574 9.363334 8.141103 7.055678 28 C 10.083187 10.991814 10.722636 9.478808 8.417618 29 C 10.843162 11.851453 11.708759 10.519753 9.377256 30 C 10.324449 11.432523 11.452549 10.358158 9.126899 31 C 8.970367 10.102096 10.183128 9.140827 7.877977 32 H 7.901994 8.349407 8.074886 7.306848 6.800007 33 H 9.095437 10.057635 10.110033 9.201412 8.145109 34 H 5.110578 6.003483 5.847816 4.729486 3.537603 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253188 9.046736 8.670192 7.395966 6.411847 42 H 11.920651 12.917988 12.746562 11.537074 10.416428 43 H 11.053949 12.214240 12.317442 11.269089 10.005223 44 H 7.092579 8.250092 8.560372 7.781440 6.545139 45 H 5.418981 6.519385 6.815960 6.094614 4.903519 46 H 6.435289 7.421497 7.300187 6.144110 4.914722 47 H 6.773060 7.928167 8.083024 7.119453 5.808729 48 H 7.826869 8.928789 8.928321 7.816194 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632362 5.619147 6.445095 7.211834 7.222893 33 H 3.133941 3.638431 4.047225 4.051549 3.593585 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760413 4.038208 4.995286 5.051054 4.097994 36 H 7.295014 8.309026 9.596137 10.023515 9.207202 37 H 8.337195 9.144819 10.514360 11.160480 10.517372 38 H 10.054506 10.633254 12.018603 12.848773 12.383762 39 H 8.143522 8.179312 9.463112 10.596741 10.577005 40 H 5.888131 6.118057 7.457743 8.466628 8.308281 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976793 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652278 4.735097 5.441106 5.223923 47 H 4.005067 4.724220 5.637664 5.959448 5.405798 48 H 2.663180 3.187431 3.925585 4.235471 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483086 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992599 4.943473 0.000000 35 H 2.826886 7.117660 4.779484 3.483023 0.000000 36 H 7.847485 8.722827 8.547672 5.226739 5.203740 37 H 9.140231 8.363611 9.278234 5.640302 6.814242 38 H 11.037455 9.107745 10.902351 7.027937 8.939602 39 H 9.436729 7.355948 9.471068 5.015978 8.079451 40 H 7.118470 6.432059 7.550275 2.749092 5.623587 41 H 3.368667 5.273180 4.193594 3.168536 4.519165 42 H 3.389583 7.994767 4.818570 6.929466 6.058259 43 H 2.135477 8.013881 4.107963 6.553552 4.569803 44 H 2.800645 5.152354 2.688990 3.638213 2.564084 45 H 4.101926 4.590905 3.792128 2.551070 3.022426 46 H 4.247331 7.394411 6.229620 2.649471 3.061933 47 H 4.426931 8.580167 6.823550 3.884173 2.514479 48 H 3.065671 7.872802 5.720515 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306853 0.000000 38 H 4.709207 2.457821 0.000000 39 H 6.300255 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808578 10.093142 7.332173 5.429175 42 H 11.086561 12.243693 13.920556 11.572735 9.485715 43 H 9.717751 11.163470 13.134142 11.540345 9.228534 44 H 6.028968 7.106473 9.059763 8.294954 6.099172 45 H 4.822909 5.523275 7.340183 6.664965 4.587902 46 H 5.806158 6.871090 8.446837 6.371399 4.035802 47 H 5.371781 6.958758 8.857340 7.538855 5.152534 48 H 6.700822 8.106800 9.918426 8.081797 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976518 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491170 6.396888 6.059440 4.762530 4.399948 47 H 4.892506 6.874092 5.986095 4.910844 4.820451 48 H 3.549986 5.132953 4.547081 4.414829 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9919013935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000016 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2858 2397. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2606 2514. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000029 -0.000000316 -0.000000288 2 9 0.000000111 0.000000421 0.000000249 3 9 0.000000360 0.000001077 0.000000332 4 8 0.000000107 0.000000201 -0.000000092 5 7 -0.000000159 0.000000028 0.000000342 6 7 0.000000007 -0.000000051 0.000000904 7 7 -0.000000279 0.000000117 0.000000978 8 7 -0.000000007 -0.000000165 -0.000000349 9 7 -0.000000359 -0.000001093 -0.000000504 10 6 -0.000000034 0.000000068 0.000000545 11 6 0.000000178 0.000000526 0.000000817 12 6 0.000000007 -0.000000059 0.000000256 13 6 0.000000132 0.000000203 0.000000189 14 6 0.000000134 0.000000103 -0.000000139 15 6 0.000000158 0.000000294 -0.000000366 16 6 -0.000000102 -0.000000119 -0.000000353 17 6 -0.000000185 -0.000000490 -0.000000507 18 6 -0.000000239 -0.000000546 -0.000000123 19 6 -0.000000458 -0.000000928 -0.000000629 20 6 -0.000000174 -0.000000565 -0.000000383 21 6 -0.000000296 -0.000000848 -0.000000435 22 6 -0.000000220 -0.000001003 -0.000000513 23 6 -0.000000259 -0.000000866 -0.000000370 24 6 -0.000000242 -0.000000595 -0.000000385 25 6 -0.000000048 -0.000000516 -0.000000371 26 6 0.000000191 0.000000504 0.000000186 27 6 0.000000316 0.000000632 0.000000165 28 6 0.000000319 0.000000922 0.000000229 29 6 0.000000366 0.000000984 0.000000387 30 6 0.000000320 0.000000800 0.000000340 31 6 0.000000135 0.000000641 0.000000150 32 1 -0.000000176 -0.000000040 0.000000883 33 1 0.000000036 0.000000353 0.000000825 34 1 -0.000000028 0.000000044 0.000000034 35 1 0.000000095 0.000000197 -0.000000112 36 1 -0.000000186 -0.000000735 -0.000000495 37 1 -0.000000329 -0.000000921 -0.000000425 38 1 -0.000000416 -0.000001157 -0.000000494 39 1 -0.000000160 -0.000000508 -0.000000428 40 1 -0.000000070 -0.000000286 -0.000000397 41 1 0.000000224 0.000000604 0.000000178 42 1 0.000000430 0.000001167 0.000000449 43 1 0.000000304 0.000000864 0.000000406 44 1 -0.000000028 0.000000086 0.000000338 45 1 -0.000000130 -0.000000120 0.000000316 46 1 0.000000212 0.000000316 -0.000000431 47 1 0.000000201 0.000000259 -0.000000572 48 1 0.000000269 0.000000511 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001167 RMS 0.000000455 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 0.000000051 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= 4.77D-11 DEPred=-1.07D-11 R=-4.47D+00 Trust test=-4.47D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00214 0.00303 0.00330 0.00425 0.00771 Eigenvalues --- 0.00964 0.01039 0.01167 0.01411 0.01632 Eigenvalues --- 0.01803 0.01894 0.02049 0.02078 0.02080 Eigenvalues --- 0.02139 0.02151 0.02176 0.02184 0.02193 Eigenvalues --- 0.02202 0.02210 0.02220 0.02233 0.02239 Eigenvalues --- 0.02244 0.02263 0.02268 0.02296 0.02422 Eigenvalues --- 0.02425 0.02499 0.03142 0.04598 0.04711 Eigenvalues --- 0.04853 0.05054 0.05451 0.05561 0.05604 Eigenvalues --- 0.05713 0.05929 0.06028 0.06683 0.07148 Eigenvalues --- 0.07386 0.08472 0.08777 0.09733 0.12686 Eigenvalues --- 0.15126 0.15287 0.15744 0.15879 0.15945 Eigenvalues --- 0.15983 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16022 0.16047 0.16135 0.16834 0.18447 Eigenvalues --- 0.18987 0.19423 0.20589 0.21781 0.22108 Eigenvalues --- 0.22329 0.22884 0.22956 0.23410 0.23830 Eigenvalues --- 0.24045 0.24473 0.24649 0.24941 0.24985 Eigenvalues --- 0.25029 0.25315 0.25578 0.25753 0.26804 Eigenvalues --- 0.27210 0.27920 0.29399 0.29851 0.30669 Eigenvalues --- 0.32491 0.33569 0.34406 0.34450 0.34533 Eigenvalues --- 0.34571 0.34690 0.34801 0.34880 0.35333 Eigenvalues --- 0.35419 0.35456 0.35459 0.35493 0.35498 Eigenvalues --- 0.35690 0.35873 0.35971 0.36534 0.36958 Eigenvalues --- 0.39581 0.40494 0.41200 0.41829 0.42414 Eigenvalues --- 0.42927 0.43865 0.45472 0.45770 0.46662 Eigenvalues --- 0.46734 0.46951 0.47076 0.47466 0.47680 Eigenvalues --- 0.48022 0.48189 0.49220 0.51238 0.52462 Eigenvalues --- 0.52777 0.54174 0.54371 0.56454 0.59467 Eigenvalues --- 0.63434 0.68015 1.26525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.44969925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14477489D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 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1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 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0.00000 3.14116 D85 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.463638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963367 7.974698 6.690761 2 9 0 -2.005712 10.809883 2.800685 3 9 0 2.376890 9.376356 -0.045202 4 8 0 1.082207 8.429154 4.468246 5 7 0 1.113719 11.197467 5.094415 6 7 0 2.110733 10.925705 5.960559 7 7 0 2.709648 12.600593 4.564307 8 7 0 -0.487482 7.381420 6.489829 9 7 0 3.762016 4.214150 11.976209 10 6 0 3.041264 11.791829 5.602515 11 6 0 1.488438 12.192855 4.270749 12 6 0 -0.111225 10.433389 5.111897 13 6 0 -0.056024 9.193824 4.178893 14 6 0 -1.351082 8.339113 4.375552 15 6 0 -1.359629 7.114133 3.454088 16 6 0 -1.472868 7.892047 5.805470 17 6 0 -2.183141 7.278350 8.048182 18 6 0 -0.863336 7.033939 7.768628 19 6 0 2.979129 4.695358 11.264642 20 6 0 0.124100 6.441112 8.680367 21 6 0 -0.114176 6.366123 10.060068 22 6 0 0.815966 5.792561 10.910353 23 6 0 2.015205 5.286082 10.390445 24 6 0 2.268718 5.363279 9.014986 25 6 0 1.329028 5.936174 8.173044 26 6 0 0.063088 9.648903 2.729765 27 6 0 1.179777 9.297359 1.971191 28 6 0 1.290974 9.730399 0.659126 29 6 0 0.322977 10.513909 0.051135 30 6 0 -0.795757 10.871925 0.795770 31 6 0 -0.904811 10.438424 2.106544 32 1 0 3.992239 11.845006 6.115358 33 1 0 0.847713 12.585404 3.493345 34 1 0 0.913503 7.994711 5.326201 35 1 0 -2.211896 8.970705 4.138442 36 1 0 -2.733196 7.070689 8.954778 37 1 0 -1.027569 6.775044 10.479596 38 1 0 0.624888 5.741302 11.976810 39 1 0 3.197415 4.971980 8.613617 40 1 0 1.520192 5.990269 7.107168 41 1 0 1.956280 8.687232 2.415418 42 1 0 0.444788 10.833880 -0.977523 43 1 0 -1.585661 11.482753 0.372738 44 1 0 -0.939450 11.086300 4.831004 45 1 0 -0.257525 10.108582 6.143627 46 1 0 -0.475106 6.499504 3.636290 47 1 0 -2.250835 6.507571 3.634405 48 1 0 -1.360406 7.421564 2.405470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907960 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638187 4.240739 4.790052 0.000000 5 N 5.436653 3.891307 5.597116 2.838422 0.000000 6 N 5.915077 5.190697 6.208098 3.085066 1.348369 7 N 7.622586 5.343373 5.635069 4.478693 2.190152 8 N 2.553891 5.260148 7.408848 2.765587 4.367292 9 N 9.343899 12.687025 13.156035 9.017603 10.155752 10 C 7.197941 5.855462 6.178398 4.053646 2.080111 11 C 6.593017 4.035193 5.229669 3.790708 1.345227 12 C 4.083221 3.012064 5.822689 2.419819 1.443817 13 C 4.030930 2.883121 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875093 2.436718 3.842160 15 C 3.713300 3.808271 5.596808 2.953026 5.047944 16 C 1.735557 4.222134 7.159202 2.933439 4.256975 17 C 1.713547 6.327672 9.523570 4.980241 5.912149 18 C 2.541053 6.343755 8.777353 4.077290 5.328708 19 C 8.184603 11.570420 12.255081 7.983142 9.155812 20 C 3.980310 7.628428 9.477672 4.755233 6.038320 21 C 4.696555 8.719149 10.834362 6.079137 7.036144 22 C 6.070423 9.944953 11.632036 6.965864 7.945238 23 C 6.760362 10.211983 11.214450 6.769183 7.987809 24 C 6.292554 9.303428 9.909768 5.610726 7.123388 25 C 4.977690 7.983469 8.970643 4.472293 6.099633 26 C 5.258506 2.373360 3.623314 2.355569 3.015534 27 C 6.417898 3.622586 2.346308 2.645483 3.656405 28 C 7.586998 4.076727 1.341878 4.030659 4.674987 29 C 7.831493 3.615303 2.349865 4.943025 5.150456 30 C 6.916891 2.342547 3.606890 4.793846 4.714915 31 C 5.596664 1.353438 4.065411 3.682803 3.684832 32 H 7.980653 6.930653 6.830525 4.780094 3.122100 33 H 6.782803 3.431368 5.015744 4.275492 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217368 35 H 2.840964 2.283567 6.222892 3.354573 4.114859 36 H 2.448669 7.237656 10.603241 6.044146 6.836041 37 H 4.420605 8.729396 11.363473 6.582064 7.289932 38 H 6.768009 10.807953 12.681163 7.988256 8.796366 39 H 7.118211 9.743912 9.749202 5.797436 7.448709 40 H 4.920737 7.362504 7.959643 3.619932 5.597438 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865271 4.503374 2.593573 5.987103 6.119485 43 H 7.356762 2.554236 4.507039 5.763260 5.446308 44 H 4.151747 2.309874 6.139984 3.358440 2.072980 45 H 3.489184 3.837088 6.765936 2.724383 2.041280 46 H 4.206832 4.649769 5.473897 2.615517 5.169271 47 H 3.464315 4.389198 6.571550 3.936616 5.953736 48 H 4.608597 3.471789 4.877949 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426376 6.416311 0.000000 9 N 9.162955 11.241717 7.628250 0.000000 10 C 1.320702 1.357182 5.717611 9.927974 0.000000 11 C 2.201904 1.320524 5.654952 11.322677 2.084632 12 C 2.428930 3.599160 3.369685 10.039906 3.467600 13 C 3.296753 4.404947 2.968399 10.008633 4.285967 14 C 4.602919 5.889428 2.476519 10.046346 5.720086 15 C 5.731831 6.920466 3.169827 10.357012 6.772329 16 C 4.697800 6.419060 1.303868 8.888698 5.968825 17 C 6.008222 8.025151 2.305287 7.756520 7.324424 18 C 5.221116 7.349934 1.377438 6.859215 6.524988 19 C 8.228283 10.366284 6.483145 1.162239 9.078736 20 C 5.608532 7.846414 2.461030 5.390396 6.827385 21 C 6.522729 8.777585 3.730522 4.829849 7.698368 22 C 7.247486 9.497770 4.874883 3.508082 8.313622 23 C 7.172054 9.377004 5.086127 2.591339 8.142593 24 C 6.347839 8.507742 4.248053 3.509883 7.319019 25 C 5.513762 7.703478 2.867344 4.832066 6.620277 26 C 4.032506 4.368329 4.425233 11.345278 4.659866 27 C 4.408315 4.469464 5.183499 11.515527 4.782679 28 C 5.495995 5.049861 6.532818 12.830099 5.634723 29 C 6.187644 5.515358 7.205977 13.918381 6.311892 30 C 5.926688 5.429368 6.685878 13.787730 6.218822 31 C 4.917762 4.876463 5.360282 12.567066 5.442888 32 H 2.099795 2.149816 6.334961 9.624580 1.081753 33 H 3.230629 2.148021 6.151675 12.269068 3.144841 34 H 3.229008 5.002076 1.921696 8.162676 4.361401 35 H 5.082052 6.130175 3.320911 10.942716 6.139864 36 H 6.876783 8.915191 3.348994 7.712110 8.177482 37 H 6.891924 9.104639 4.071563 5.633663 8.093791 38 H 8.079669 10.312192 5.833894 3.489092 9.114789 39 H 6.608059 8.650466 4.888184 3.492865 7.456639 40 H 5.101174 7.181736 2.519359 5.646940 6.183505 41 H 4.195550 4.527658 4.927265 10.708776 4.579662 42 H 7.135880 6.242015 8.279489 14.920590 7.138365 43 H 6.722899 6.104793 7.446189 14.699346 6.989601 44 H 3.256579 3.959815 4.084374 10.971973 4.115712 45 H 2.511941 4.184314 2.758650 9.215208 3.742743 46 H 5.628503 6.944579 2.986740 9.629657 6.651286 47 H 6.629795 7.911765 3.467920 10.535647 7.733249 48 H 6.080006 6.931685 4.176792 11.319265 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374608 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879782 3.914627 2.559267 1.532888 0.000000 16 C 5.442577 2.965389 2.519489 1.503118 2.479308 17 C 7.204294 4.782142 4.813011 3.912257 4.670207 18 C 6.661863 4.379515 4.266504 3.668016 4.343730 19 C 10.360944 8.962788 8.925032 8.915562 9.256352 20 C 7.374869 5.359816 5.279501 4.930517 5.474339 21 C 8.368715 6.405237 6.525910 6.142992 6.763848 22 C 9.246638 7.484588 7.592201 7.340616 7.878810 23 C 9.242926 7.673301 7.625210 7.538688 7.927441 24 C 8.352229 6.826730 6.592822 6.594155 6.866875 25 C 7.375593 5.627601 5.337031 5.232404 5.557428 26 C 3.298172 2.514032 1.523567 2.534569 2.995635 27 C 3.710408 3.580682 2.532167 3.620005 3.662519 28 C 4.375671 4.720967 3.806715 4.767385 4.656432 29 C 4.688528 5.079993 4.350247 5.121796 5.096051 30 C 4.363242 4.392022 3.848214 4.420222 4.637415 31 C 3.672799 3.108368 2.562049 3.123245 3.615750 32 H 3.129313 4.453988 5.212206 6.623389 7.622729 33 H 1.081194 2.858398 3.576245 4.862507 5.899891 34 H 4.366799 2.653892 1.922022 2.480058 3.073655 35 H 4.908382 2.738590 2.167764 1.093678 2.154428 36 H 8.123971 5.740228 5.872311 4.948580 5.669758 37 H 8.615842 6.560134 6.818596 6.309542 7.041519 38 H 10.087201 8.347729 8.555178 8.272376 8.857751 39 H 8.597799 7.282591 6.933658 7.070191 7.209452 40 H 6.820436 5.136530 4.617577 4.606844 4.785544 41 H 3.993810 3.820293 2.723205 3.860304 3.814279 42 H 5.520903 6.127853 5.434079 6.172878 6.060661 43 H 5.014859 5.072943 4.697425 5.095098 5.350762 44 H 2.726351 1.091399 2.187957 2.814945 4.224993 45 H 3.301552 1.091499 2.176595 2.730014 4.173126 46 H 6.055765 4.217260 2.780182 2.167488 1.092404 47 H 6.834438 4.708817 3.511356 2.171037 1.093014 48 H 5.861774 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608063 5.696983 0.000000 20 C 3.594517 2.534558 1.468925 4.228159 0.000000 21 C 4.719756 3.026625 2.501583 3.716314 1.402132 22 C 5.975486 4.403888 3.772467 2.451255 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157099 3.761962 2.484975 3.717585 1.401496 26 C 3.860785 6.241044 5.752081 10.290045 6.760422 27 C 4.869612 7.232941 6.550394 10.525413 7.367879 28 C 6.123987 8.525267 7.902972 11.860796 8.747646 29 C 6.573552 8.983442 8.548522 12.909431 9.544153 30 C 5.868155 8.211949 7.959614 12.727806 9.090936 31 C 4.526453 6.850055 6.606923 11.486451 7.762236 32 H 6.751985 7.919942 7.032516 8.868990 7.123471 33 H 5.723514 7.622168 7.212801 11.277802 8.073483 34 H 2.436187 4.184682 3.169494 7.100538 3.779849 35 H 2.118643 4.260394 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214651 6.603661 2.938675 37 H 4.826327 2.738692 2.728249 4.582033 2.162193 38 H 6.863798 5.067708 4.646990 2.672758 3.406914 39 H 6.182558 5.881279 4.631995 2.674342 3.407062 40 H 3.777511 4.032287 2.684769 4.592372 2.151113 41 H 4.887108 7.130763 6.272198 9.761662 6.903008 42 H 7.638113 10.050431 9.625274 13.927489 10.614805 43 H 6.513100 8.771911 8.660998 13.621293 9.867022 44 H 3.381918 5.137849 5.005703 9.878821 6.125888 45 H 2.550380 3.917339 3.530024 8.124268 4.475603 46 H 2.764064 4.794661 4.184801 8.566122 5.079879 47 H 2.689894 4.481084 4.392496 9.426408 5.577317 48 H 3.434240 5.704174 5.400074 10.234681 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033767 9.075253 9.029451 7.920567 6.709415 27 C 8.700367 9.608568 9.363339 8.141120 7.055695 28 C 10.083180 10.991809 10.722642 9.478825 8.417634 29 C 10.843153 11.851446 11.708763 10.519768 9.377271 30 C 10.324439 11.432514 11.452552 10.358171 9.126913 31 C 8.970356 10.102087 10.183130 9.140840 7.877990 32 H 7.901996 8.349418 8.074932 7.306925 6.800078 33 H 9.095413 10.057620 10.110051 9.201460 8.145153 34 H 5.110570 6.003477 5.847819 4.729501 3.537620 35 H 6.800730 8.070150 8.398355 7.541227 6.166404 36 H 2.928711 4.249051 5.271932 5.285642 4.289510 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253182 9.046732 8.670199 7.395984 6.411866 42 H 11.920642 12.917982 12.746567 11.537089 10.416443 43 H 11.053937 12.214230 12.317444 11.269102 10.005235 44 H 7.092550 8.250069 8.560368 7.781454 6.545153 45 H 5.418954 6.519363 6.815957 6.094629 4.903537 46 H 6.435292 7.421498 7.300182 6.144099 4.914711 47 H 6.773069 7.928173 8.083020 7.119440 5.808715 48 H 7.826871 8.928789 8.928318 7.816187 6.534857 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632347 5.619124 6.445065 7.211802 7.222867 33 H 3.133963 3.638469 4.047262 4.051574 3.593594 34 H 3.193906 3.608862 4.993664 5.875491 5.632471 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295010 8.309025 9.596137 10.023513 9.207197 37 H 8.337174 9.144802 10.514342 11.160460 10.517350 38 H 10.054492 10.633243 12.018592 12.848760 12.383747 39 H 8.143545 8.179339 9.463139 10.596767 10.577028 40 H 5.888159 6.118087 7.457772 8.466655 8.308305 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736128 3.983712 4.921162 4.976796 4.043479 45 H 3.459559 4.486996 5.711447 6.133492 5.428808 46 H 3.321168 3.652286 4.735106 5.441114 5.223930 47 H 4.005069 4.724224 5.637669 5.959452 5.405801 48 H 2.663183 3.187434 3.925590 4.235477 3.849020 31 32 33 34 35 31 C 0.000000 32 H 6.483067 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432176 4.992610 4.943495 0.000000 35 H 2.826885 7.117660 4.779477 3.483023 0.000000 36 H 7.847480 8.722837 8.547645 5.226740 5.203740 37 H 9.140208 8.363585 9.278182 5.640286 6.814234 38 H 11.037440 9.107737 10.902319 7.027927 8.939597 39 H 9.436751 7.356054 9.471141 5.016001 8.079458 40 H 7.118495 6.432157 7.550348 2.749128 5.623595 41 H 3.368667 5.273160 4.193637 3.168536 4.519165 42 H 3.389583 7.994732 4.818593 6.929466 6.058257 43 H 2.135477 8.013855 4.107960 6.553552 4.569801 44 H 2.800647 5.152355 2.688977 3.638211 2.564079 45 H 4.101928 4.590910 3.792122 2.551067 3.022432 46 H 4.247336 7.394413 6.229644 2.649468 3.061933 47 H 4.426933 8.580169 6.823558 3.884172 2.514478 48 H 3.065676 7.872795 5.720534 3.745641 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306867 0.000000 38 H 4.709212 2.457822 0.000000 39 H 6.300248 4.958166 4.303582 0.000000 40 H 4.761542 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808562 10.093132 7.332202 5.429208 42 H 11.086559 12.243673 13.920543 11.572761 9.485741 43 H 9.717744 11.163447 13.134126 11.540367 9.228556 44 H 6.028944 7.106425 9.059730 8.294982 6.099205 45 H 4.822895 5.523230 7.340151 6.664994 4.587940 46 H 5.806164 6.871097 8.446841 6.371383 4.035781 47 H 5.371792 6.958776 8.857352 7.538834 5.152508 48 H 6.700828 8.106804 9.918428 8.081787 5.696702 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976522 4.522267 0.000000 45 H 4.562971 7.192362 6.079099 1.773114 0.000000 46 H 3.491178 6.396897 6.059446 4.762527 4.399946 47 H 4.892511 6.874096 5.986097 4.910839 4.820452 48 H 3.549988 5.132959 4.547087 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307194 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9915471231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000018 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2858 2397. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2432 611. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000089 -0.000000335 -0.000000266 2 9 0.000000180 0.000000407 0.000000213 3 9 0.000000423 0.000001055 0.000000270 4 8 0.000000174 0.000000265 -0.000000195 5 7 -0.000000047 0.000000074 0.000000628 6 7 -0.000000223 0.000000174 0.000000551 7 7 0.000000145 0.000000314 0.000000892 8 7 -0.000000100 -0.000000179 -0.000000357 9 7 -0.000000429 -0.000001059 -0.000000573 10 6 -0.000000093 -0.000000128 0.000000847 11 6 -0.000000227 0.000000035 0.000000821 12 6 0.000000122 0.000000053 0.000000240 13 6 0.000000034 0.000000453 -0.000000002 14 6 0.000000100 -0.000000038 -0.000000226 15 6 0.000000210 0.000000370 -0.000000333 16 6 0.000000026 -0.000000145 -0.000000101 17 6 -0.000000182 -0.000000517 -0.000000488 18 6 -0.000000063 -0.000000445 -0.000000344 19 6 -0.000000245 -0.000001025 -0.000000425 20 6 -0.000000169 -0.000000594 -0.000000459 21 6 -0.000000308 -0.000000830 -0.000000476 22 6 -0.000000293 -0.000001026 -0.000000496 23 6 -0.000000312 -0.000000843 -0.000000428 24 6 -0.000000212 -0.000000551 -0.000000423 25 6 -0.000000194 -0.000000440 -0.000000411 26 6 0.000000211 0.000000430 0.000000161 27 6 0.000000211 0.000000654 0.000000258 28 6 0.000000262 0.000000906 0.000000340 29 6 0.000000441 0.000000971 0.000000321 30 6 0.000000248 0.000000824 0.000000403 31 6 0.000000145 0.000000576 0.000000270 32 1 -0.000000111 0.000000010 0.000000886 33 1 0.000000020 0.000000420 0.000000733 34 1 -0.000000014 -0.000000131 0.000000238 35 1 0.000000092 0.000000187 -0.000000115 36 1 -0.000000251 -0.000000749 -0.000000475 37 1 -0.000000358 -0.000000971 -0.000000419 38 1 -0.000000429 -0.000001196 -0.000000488 39 1 -0.000000135 -0.000000470 -0.000000424 40 1 -0.000000041 -0.000000248 -0.000000365 41 1 0.000000204 0.000000610 0.000000147 42 1 0.000000423 0.000001177 0.000000421 43 1 0.000000295 0.000000881 0.000000376 44 1 -0.000000027 0.000000096 0.000000388 45 1 -0.000000067 -0.000000127 0.000000217 46 1 0.000000193 0.000000330 -0.000000436 47 1 0.000000189 0.000000251 -0.000000573 48 1 0.000000269 0.000000525 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001196 RMS 0.000000455 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 0.000000054 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= -2.09D-11 DEPred=-1.46D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00209 0.00316 0.00331 0.00397 0.00760 Eigenvalues --- 0.00954 0.01040 0.01177 0.01430 0.01634 Eigenvalues --- 0.01803 0.01895 0.02050 0.02078 0.02080 Eigenvalues --- 0.02139 0.02151 0.02176 0.02184 0.02193 Eigenvalues --- 0.02203 0.02211 0.02220 0.02235 0.02239 Eigenvalues --- 0.02245 0.02263 0.02268 0.02295 0.02417 Eigenvalues --- 0.02425 0.02499 0.03141 0.04591 0.04709 Eigenvalues --- 0.04869 0.05051 0.05447 0.05544 0.05601 Eigenvalues --- 0.05651 0.05830 0.06036 0.06676 0.07230 Eigenvalues --- 0.07351 0.08478 0.08802 0.09733 0.12702 Eigenvalues --- 0.15157 0.15302 0.15693 0.15897 0.15946 Eigenvalues --- 0.15984 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16022 0.16050 0.16142 0.16846 0.18407 Eigenvalues --- 0.19020 0.19496 0.20715 0.21767 0.22117 Eigenvalues --- 0.22234 0.22839 0.22963 0.23414 0.23838 Eigenvalues --- 0.24046 0.24502 0.24661 0.24945 0.24985 Eigenvalues --- 0.25030 0.25327 0.25591 0.25758 0.26847 Eigenvalues --- 0.27230 0.27939 0.29406 0.29880 0.30728 Eigenvalues --- 0.32484 0.33580 0.34410 0.34451 0.34535 Eigenvalues --- 0.34577 0.34683 0.34803 0.34907 0.35333 Eigenvalues --- 0.35419 0.35456 0.35459 0.35492 0.35499 Eigenvalues --- 0.35691 0.35877 0.35971 0.36553 0.36990 Eigenvalues --- 0.39566 0.40475 0.41235 0.41833 0.42416 Eigenvalues --- 0.42980 0.43872 0.45494 0.45855 0.46667 Eigenvalues --- 0.46716 0.46933 0.47097 0.47486 0.47706 Eigenvalues --- 0.48026 0.48195 0.49379 0.51187 0.52346 Eigenvalues --- 0.53078 0.54213 0.54406 0.56461 0.59524 Eigenvalues --- 0.63604 0.68039 1.26515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.40906166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08886609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 -0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 -0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 -0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 -0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11770 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 0.00000 0.00000 -0.00000 -0.00000 -3.11195 D5 1.26012 0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 -0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10671 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04430 0.00000 0.00000 0.00001 0.00001 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00002 -0.00002 -1.57247 D15 2.56493 -0.00000 0.00000 -0.00002 -0.00002 2.56491 D16 0.52386 -0.00000 0.00000 -0.00002 -0.00002 0.52384 D17 1.52625 -0.00000 0.00000 -0.00002 -0.00002 1.52623 D18 -0.61955 -0.00000 0.00000 -0.00002 -0.00002 -0.61957 D19 -2.66062 -0.00000 0.00000 -0.00002 -0.00002 -2.66065 D20 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 3.14047 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D84 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 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=-1.423245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974691 6.690762 2 9 0 -2.005713 10.809890 2.800684 3 9 0 2.376880 9.376341 -0.045206 4 8 0 1.082202 8.429158 4.468246 5 7 0 1.113726 11.197463 5.094418 6 7 0 2.110725 10.925704 5.960581 7 7 0 2.709680 12.600559 4.564307 8 7 0 -0.487485 7.381429 6.489831 9 7 0 3.762028 4.214169 11.976206 10 6 0 3.041271 11.791811 5.602535 11 6 0 1.488468 12.192830 4.270738 12 6 0 -0.111225 10.433396 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351087 8.339121 4.375555 15 6 0 -1.359640 7.114141 3.454090 16 6 0 -1.472872 7.892053 5.805473 17 6 0 -2.183146 7.278342 8.048181 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979139 4.695373 11.264640 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114192 6.366089 10.060063 22 6 0 0.815953 5.792532 10.910347 23 6 0 2.015211 5.286093 10.390443 24 6 0 2.268739 5.363325 9.014989 25 6 0 1.329046 5.936216 8.173048 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179769 9.297354 1.971189 28 6 0 1.290966 9.730390 0.659123 29 6 0 0.322971 10.513902 0.051132 30 6 0 -0.795761 10.871925 0.795767 31 6 0 -0.904815 10.438426 2.106543 32 1 0 3.992239 11.844986 6.115390 33 1 0 0.847760 12.585373 3.493318 34 1 0 0.913497 7.994715 5.326202 35 1 0 -2.211901 8.970715 4.138448 36 1 0 -2.733202 7.070676 8.954775 37 1 0 -1.027600 6.774979 10.479588 38 1 0 0.624863 5.741244 11.976800 39 1 0 3.197450 4.972057 8.613622 40 1 0 1.520222 5.990338 7.107175 41 1 0 1.956270 8.687225 2.415416 42 1 0 0.444781 10.833870 -0.977527 43 1 0 -1.585663 11.482754 0.372735 44 1 0 -0.939445 11.086313 4.830999 45 1 0 -0.257530 10.108591 6.143624 46 1 0 -0.475117 6.499511 3.636289 47 1 0 -2.250846 6.507581 3.634409 48 1 0 -1.360420 7.421573 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709545 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436663 3.891314 5.597122 2.838415 0.000000 6 N 5.915075 5.190705 6.208127 3.085071 1.348369 7 N 7.622598 5.343388 5.635064 4.478672 2.190152 8 N 2.553890 5.260149 7.408844 2.765585 4.367284 9 N 9.343900 12.687024 13.156026 9.017597 10.155733 10 C 7.197943 5.855474 6.178421 4.053640 2.080111 11 C 6.593035 4.035206 5.229652 3.790685 1.345227 12 C 4.083234 3.012064 5.822690 2.419818 1.443817 13 C 4.030935 2.883120 4.878049 1.401434 2.494205 14 C 2.844724 3.002242 5.875091 2.436718 3.842159 15 C 3.713294 3.808269 5.596803 2.953028 5.047943 16 C 1.735557 4.222137 7.159200 2.933438 4.256973 17 C 1.713547 6.327680 9.523568 4.980241 5.912156 18 C 2.541054 6.343760 8.777350 4.077289 5.328707 19 C 8.184604 11.570419 12.255072 7.983137 9.155795 20 C 3.980310 7.628430 9.477667 4.755231 6.038313 21 C 4.696554 8.719162 10.834367 6.079146 7.036162 22 C 6.070422 9.944964 11.632038 6.965870 7.945249 23 C 6.760363 10.211983 11.214442 6.769179 7.987795 24 C 6.292556 9.303418 9.909749 5.610710 7.123349 25 C 4.977692 7.983459 8.970625 4.472275 6.099594 26 C 5.258510 2.373359 3.623314 2.355569 3.015539 27 C 6.417899 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341878 4.030659 4.674993 29 C 7.831496 3.615303 2.349865 4.943025 5.150465 30 C 6.916897 2.342547 3.606890 4.793846 4.714924 31 C 5.596670 1.353438 4.065411 3.682803 3.684839 32 H 7.980650 6.930666 6.830559 4.780092 3.122100 33 H 6.782829 3.431383 5.015700 4.275462 2.135545 34 H 4.110054 4.777576 5.736061 0.976365 3.217361 35 H 2.840965 2.283569 6.222893 3.354574 4.114861 36 H 2.448668 7.237665 10.603239 6.044147 6.836050 37 H 4.420603 8.729421 11.363488 6.582082 7.289973 38 H 6.768008 10.807969 12.681172 7.988268 8.796391 39 H 7.118212 9.743893 9.749172 5.797410 7.448650 40 H 4.920741 7.362484 7.959613 3.619897 5.597373 41 H 6.556613 4.511258 2.589683 2.246042 3.766727 42 H 8.865274 4.503374 2.593573 5.987103 6.119494 43 H 7.356769 2.554236 4.507039 5.763260 5.446318 44 H 4.151770 2.309873 6.139982 3.358440 2.072981 45 H 3.489194 3.837084 6.765939 2.724384 2.041279 46 H 4.206826 4.649767 5.473887 2.615518 5.169267 47 H 3.464304 4.389197 6.571544 3.936617 5.953735 48 H 4.608590 3.471784 4.877945 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426363 6.416294 0.000000 9 N 9.162929 11.241674 7.628250 0.000000 10 C 1.320702 1.357182 5.717594 9.927932 0.000000 11 C 2.201903 1.320524 5.654940 11.322647 2.084633 12 C 2.428929 3.599160 3.369686 10.039902 3.467600 13 C 3.296759 4.404940 2.968398 10.008630 4.285968 14 C 4.602919 5.889424 2.476519 10.046346 5.720084 15 C 5.731835 6.920457 3.169829 10.357016 6.772327 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008216 8.025156 2.305287 7.756522 7.324419 18 C 5.221104 7.349925 1.377438 6.859216 6.524973 19 C 8.228257 10.366245 6.483145 1.162239 9.078696 20 C 5.608516 7.846395 2.461030 5.390397 6.827362 21 C 6.522737 8.777596 3.730525 4.829849 7.698373 22 C 7.247488 9.497771 4.874885 3.508082 8.313619 23 C 7.172031 9.376971 5.086127 2.591339 8.142557 24 C 6.347790 8.507676 4.248050 3.509883 7.318953 25 C 5.513713 7.703418 2.867341 4.832066 6.620215 26 C 4.032522 4.368329 4.425231 11.345274 4.659878 27 C 4.408338 4.469458 5.183496 11.515520 4.782695 28 C 5.496020 5.049860 6.532815 12.830091 5.634745 29 C 6.187668 5.515367 7.205975 13.918375 6.311916 30 C 5.926706 5.429382 6.685878 13.787725 6.218843 31 C 4.917777 4.876474 5.360281 12.567063 5.442904 32 H 2.099795 2.149816 6.334941 9.624527 1.081753 33 H 3.230629 2.148021 6.151667 12.269043 3.144841 34 H 3.229007 5.002055 1.921693 8.162672 4.361389 35 H 5.082051 6.130178 3.320910 10.942715 6.139865 36 H 6.876777 8.915200 3.348994 7.712113 8.177479 37 H 6.891955 9.104681 4.071568 5.633662 8.093823 38 H 8.079685 10.312212 5.833897 3.489092 9.114803 39 H 6.607989 8.650371 4.888180 3.492866 7.456546 40 H 5.101100 7.181645 2.519352 5.646940 6.183415 41 H 4.195573 4.527643 4.927261 10.708767 4.579673 42 H 7.135905 6.242026 8.279487 14.920583 7.138391 43 H 6.722916 6.104812 7.446189 14.699343 6.989623 44 H 3.256575 3.959820 4.084380 10.971973 4.115712 45 H 2.511933 4.184314 2.758651 9.215209 3.742739 46 H 5.628508 6.944563 2.986744 9.629663 6.651282 47 H 6.629795 7.911758 3.467923 10.535652 7.733247 48 H 6.080014 6.931679 4.176795 11.319269 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788021 2.542724 1.564091 0.000000 15 C 5.879772 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204306 4.782154 4.813015 3.912256 4.670202 18 C 6.661861 4.379522 4.266506 3.668016 4.343729 19 C 10.360918 8.962785 8.925030 8.915562 9.256355 20 C 7.374859 5.359820 5.279502 4.930517 5.474340 21 C 8.368734 6.405260 6.525922 6.142995 6.763844 22 C 9.246648 7.484606 7.592210 7.340619 7.878808 23 C 9.242904 7.673300 7.625208 7.538688 7.927444 24 C 8.352178 6.826711 6.592809 6.594152 6.866883 25 C 7.375545 5.627581 5.337017 5.232401 5.557436 26 C 3.298164 2.514032 1.523566 2.534569 2.995632 27 C 3.710391 3.580683 2.532167 3.620003 3.662514 28 C 4.375658 4.720968 3.806714 4.767384 4.656427 29 C 4.688525 5.079993 4.350247 5.121795 5.096046 30 C 4.363246 4.392022 3.848214 4.420222 4.637411 31 C 3.672803 3.108368 2.562049 3.123246 3.615747 32 H 3.129314 4.453988 5.212209 6.623387 7.622730 33 H 1.081194 2.858400 3.576229 4.862503 5.899875 34 H 4.366780 2.653892 1.922023 2.480058 3.073656 35 H 4.908387 2.738590 2.167764 1.093678 2.154428 36 H 8.123987 5.740242 5.872315 4.948580 5.669752 37 H 8.615889 6.560175 6.818618 6.309549 7.041513 38 H 10.087228 8.347756 8.555192 8.272380 8.857747 39 H 8.597722 7.282558 6.933636 7.070186 7.209463 40 H 6.820359 5.136490 4.617549 4.606837 4.785558 41 H 3.993786 3.820294 2.723204 3.860302 3.814275 42 H 5.520901 6.127853 5.434079 6.172877 6.060656 43 H 5.014870 5.072943 4.697424 5.095098 5.350759 44 H 2.726359 1.091399 2.187958 2.814950 4.224996 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055748 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861763 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716314 1.402132 22 C 5.975488 4.403887 3.772468 2.451255 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290041 6.760421 27 C 4.869611 7.232941 6.550392 10.525406 7.367875 28 C 6.123986 8.525267 7.902971 11.860789 8.747643 29 C 6.573552 8.983444 8.548522 12.909426 9.544151 30 C 5.868157 8.211953 7.959616 12.727802 9.090936 31 C 4.526454 6.850060 6.606925 11.486449 7.762236 32 H 6.751975 7.919930 7.032496 8.868940 7.123442 33 H 5.723517 7.622188 7.212805 11.277780 8.073478 34 H 2.436185 4.184681 3.169492 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887105 7.130761 6.272194 9.761654 6.903003 42 H 7.638113 10.050432 9.625273 13.927482 10.614802 43 H 6.513102 8.771917 8.661001 13.621290 9.867023 44 H 3.381929 5.137869 5.005716 9.878823 6.125897 45 H 2.550381 3.917351 3.530032 8.124269 4.475609 46 H 2.764064 4.794657 4.184801 8.566127 5.079880 47 H 2.689893 4.481075 4.392493 9.426413 5.577317 48 H 3.434239 5.704170 5.400073 10.234685 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033777 9.075261 9.029448 7.920553 6.709401 27 C 8.700375 9.608573 9.363334 8.141103 7.055678 28 C 10.083187 10.991814 10.722635 9.478808 8.417618 29 C 10.843162 11.851452 11.708759 10.519752 9.377256 30 C 10.324449 11.432523 11.452549 10.358158 9.126900 31 C 8.970368 10.102096 10.183128 9.140827 7.877977 32 H 7.901995 8.349407 8.074887 7.306849 6.800009 33 H 9.095437 10.057635 10.110033 9.201413 8.145109 34 H 5.110578 6.003483 5.847816 4.729487 3.537603 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285649 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253187 9.046735 8.670192 7.395965 6.411847 42 H 11.920650 12.917988 12.746562 11.537074 10.416428 43 H 11.053949 12.214240 12.317442 11.269089 10.005224 44 H 7.092578 8.250092 8.560372 7.781440 6.545139 45 H 5.418981 6.519385 6.815960 6.094614 4.903519 46 H 6.435289 7.421496 7.300186 6.144109 4.914722 47 H 6.773060 7.928167 8.083023 7.119453 5.808728 48 H 7.826869 8.928789 8.928321 7.816194 6.534863 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632362 5.619147 6.445095 7.211833 7.222893 33 H 3.133941 3.638430 4.047224 4.051548 3.593584 34 H 3.193906 3.608861 4.993664 5.875490 5.632471 35 H 2.760413 4.038208 4.995286 5.051055 4.097995 36 H 7.295014 8.309025 9.596137 10.023515 9.207202 37 H 8.337194 9.144819 10.514359 11.160479 10.517372 38 H 10.054505 10.633254 12.018602 12.848773 12.383762 39 H 8.143522 8.179312 9.463112 10.596741 10.577005 40 H 5.888131 6.118057 7.457743 8.466628 8.308281 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652278 4.735098 5.441106 5.223924 47 H 4.005067 4.724220 5.637664 5.959448 5.405798 48 H 2.663180 3.187431 3.925585 4.235472 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483086 0.000000 33 H 3.099039 4.160671 0.000000 34 H 4.432176 4.992600 4.943473 0.000000 35 H 2.826887 7.117660 4.779484 3.483023 0.000000 36 H 7.847485 8.722826 8.547671 5.226739 5.203740 37 H 9.140231 8.363611 9.278234 5.640302 6.814242 38 H 11.037455 9.107745 10.902351 7.027937 8.939602 39 H 9.436729 7.355950 9.471069 5.015978 8.079451 40 H 7.118471 6.432061 7.550276 2.749093 5.623587 41 H 3.368667 5.273180 4.193594 3.168536 4.519165 42 H 3.389583 7.994766 4.818569 6.929466 6.058259 43 H 2.135477 8.013881 4.107962 6.553552 4.569803 44 H 2.800646 5.152354 2.688990 3.638213 2.564084 45 H 4.101926 4.590904 3.792128 2.551069 3.022426 46 H 4.247331 7.394411 6.229620 2.649470 3.061933 47 H 4.426932 8.580167 6.823549 3.884173 2.514479 48 H 3.065671 7.872803 5.720515 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306853 0.000000 38 H 4.709207 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808578 10.093141 7.332173 5.429175 42 H 11.086561 12.243692 13.920556 11.572735 9.485715 43 H 9.717751 11.163470 13.134142 11.540346 9.228534 44 H 6.028966 7.106472 9.059763 8.294954 6.099173 45 H 4.822908 5.523275 7.340182 6.664965 4.587902 46 H 5.806158 6.871090 8.446837 6.371398 4.035801 47 H 5.371781 6.958758 8.857339 7.538855 5.152533 48 H 6.700822 8.106800 9.918426 8.081796 5.696713 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491170 6.396889 6.059440 4.762530 4.399948 47 H 4.892506 6.874092 5.986095 4.910844 4.820451 48 H 3.549986 5.132953 4.547081 4.414829 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9919158737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 2858 2397. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2416 590. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000112 -0.000000294 -0.000000314 2 9 0.000000142 0.000000409 0.000000245 3 9 0.000000376 0.000001072 0.000000313 4 8 0.000000074 0.000000185 -0.000000063 5 7 -0.000000019 0.000000071 0.000000358 6 7 -0.000000081 0.000000035 0.000000815 7 7 -0.000000272 0.000000257 0.000000824 8 7 -0.000000120 -0.000000162 -0.000000280 9 7 -0.000000394 -0.000001073 -0.000000536 10 6 -0.000000052 -0.000000135 0.000000722 11 6 0.000000018 0.000000401 0.000000866 12 6 0.000000050 -0.000000046 0.000000263 13 6 0.000000154 0.000000235 0.000000179 14 6 0.000000138 0.000000121 -0.000000154 15 6 0.000000170 0.000000288 -0.000000369 16 6 0.000000027 -0.000000157 -0.000000312 17 6 -0.000000125 -0.000000517 -0.000000485 18 6 -0.000000148 -0.000000536 -0.000000212 19 6 -0.000000289 -0.000001031 -0.000000475 20 6 -0.000000201 -0.000000556 -0.000000390 21 6 -0.000000292 -0.000000844 -0.000000500 22 6 -0.000000299 -0.000000972 -0.000000495 23 6 -0.000000329 -0.000000822 -0.000000427 24 6 -0.000000257 -0.000000566 -0.000000497 25 6 -0.000000090 -0.000000501 -0.000000356 26 6 0.000000192 0.000000502 0.000000160 27 6 0.000000282 0.000000637 0.000000198 28 6 0.000000333 0.000000898 0.000000265 29 6 0.000000372 0.000000998 0.000000347 30 6 0.000000285 0.000000809 0.000000370 31 6 0.000000140 0.000000618 0.000000194 32 1 -0.000000126 -0.000000010 0.000000891 33 1 0.000000075 0.000000356 0.000000832 34 1 -0.000000017 0.000000054 0.000000018 35 1 0.000000088 0.000000201 -0.000000120 36 1 -0.000000200 -0.000000745 -0.000000477 37 1 -0.000000332 -0.000000934 -0.000000419 38 1 -0.000000411 -0.000001178 -0.000000472 39 1 -0.000000134 -0.000000506 -0.000000414 40 1 -0.000000062 -0.000000278 -0.000000374 41 1 0.000000214 0.000000615 0.000000163 42 1 0.000000433 0.000001169 0.000000436 43 1 0.000000301 0.000000868 0.000000402 44 1 -0.000000029 0.000000083 0.000000331 45 1 -0.000000138 -0.000000108 0.000000287 46 1 0.000000204 0.000000324 -0.000000433 47 1 0.000000192 0.000000254 -0.000000571 48 1 0.000000269 0.000000510 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001178 RMS 0.000000453 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 0.000000035 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= 1.64D-11 DEPred=-1.42D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00216 0.00304 0.00328 0.00411 0.00767 Eigenvalues --- 0.00959 0.01040 0.01160 0.01418 0.01634 Eigenvalues --- 0.01803 0.01895 0.02048 0.02078 0.02080 Eigenvalues --- 0.02139 0.02151 0.02176 0.02185 0.02193 Eigenvalues --- 0.02203 0.02210 0.02220 0.02235 0.02240 Eigenvalues --- 0.02246 0.02263 0.02268 0.02295 0.02420 Eigenvalues --- 0.02425 0.02499 0.03141 0.04602 0.04717 Eigenvalues --- 0.04864 0.05049 0.05458 0.05559 0.05604 Eigenvalues --- 0.05763 0.05859 0.06032 0.06684 0.07199 Eigenvalues --- 0.07389 0.08473 0.08794 0.09738 0.12692 Eigenvalues --- 0.15146 0.15290 0.15749 0.15886 0.15945 Eigenvalues --- 0.15982 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16023 0.16048 0.16141 0.16842 0.18419 Eigenvalues --- 0.19001 0.19462 0.20691 0.21763 0.22118 Eigenvalues --- 0.22290 0.22891 0.22966 0.23416 0.23833 Eigenvalues --- 0.24049 0.24472 0.24661 0.24948 0.24984 Eigenvalues --- 0.25033 0.25314 0.25602 0.25751 0.26817 Eigenvalues --- 0.27231 0.27971 0.29406 0.29891 0.30681 Eigenvalues --- 0.32500 0.33566 0.34427 0.34452 0.34534 Eigenvalues --- 0.34576 0.34688 0.34802 0.34909 0.35335 Eigenvalues --- 0.35420 0.35453 0.35458 0.35492 0.35498 Eigenvalues --- 0.35692 0.35876 0.35972 0.36591 0.36988 Eigenvalues --- 0.39548 0.40482 0.41273 0.41842 0.42413 Eigenvalues --- 0.42946 0.43861 0.45484 0.45822 0.46646 Eigenvalues --- 0.46723 0.46934 0.47090 0.47490 0.47727 Eigenvalues --- 0.48032 0.48205 0.49258 0.51207 0.52415 Eigenvalues --- 0.52805 0.54119 0.54395 0.56463 0.59539 Eigenvalues --- 0.63503 0.68061 1.26532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.97331409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16274514D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 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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 0.000016 0.000004 NO Predicted change in Energy=-5.998039D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963369 7.974697 6.690762 2 9 0 -2.005712 10.809884 2.800685 3 9 0 2.376886 9.376350 -0.045204 4 8 0 1.082206 8.429156 4.468246 5 7 0 1.113721 11.197467 5.094416 6 7 0 2.110731 10.925706 5.960566 7 7 0 2.709659 12.600582 4.564306 8 7 0 -0.487483 7.381424 6.489830 9 7 0 3.762019 4.214155 11.976208 10 6 0 3.041266 11.791823 5.602520 11 6 0 1.488448 12.192847 4.270745 12 6 0 -0.111225 10.433392 5.111896 13 6 0 -0.056025 9.193826 4.178893 14 6 0 -1.351083 8.339116 4.375554 15 6 0 -1.359632 7.114136 3.454090 16 6 0 -1.472869 7.892050 5.805471 17 6 0 -2.183143 7.278348 8.048182 18 6 0 -0.863337 7.033939 7.768628 19 6 0 2.979132 4.695361 11.264641 20 6 0 0.124100 6.441113 8.680367 21 6 0 -0.114182 6.366110 10.060066 22 6 0 0.815961 5.792549 10.910351 23 6 0 2.015206 5.286085 10.390444 24 6 0 2.268725 5.363296 9.014987 25 6 0 1.329035 5.936189 8.173046 26 6 0 0.063086 9.648903 2.729765 27 6 0 1.179775 9.297357 1.971191 28 6 0 1.290971 9.730395 0.659124 29 6 0 0.322975 10.513906 0.051134 30 6 0 -0.795759 10.871924 0.795769 31 6 0 -0.904813 10.438424 2.106543 32 1 0 3.992240 11.844999 6.115367 33 1 0 0.847728 12.585394 3.493336 34 1 0 0.913501 7.994713 5.326202 35 1 0 -2.211897 8.970709 4.138444 36 1 0 -2.733198 7.070685 8.954777 37 1 0 -1.027581 6.775019 10.479593 38 1 0 0.624878 5.741278 11.976806 39 1 0 3.197428 4.972008 8.613619 40 1 0 1.520204 5.990295 7.107171 41 1 0 1.956277 8.687230 2.415418 42 1 0 0.444785 10.833876 -0.977525 43 1 0 -1.585663 11.482753 0.372737 44 1 0 -0.939448 11.086305 4.831001 45 1 0 -0.257527 10.108586 6.143626 46 1 0 -0.475109 6.499506 3.636291 47 1 0 -2.250837 6.507574 3.634407 48 1 0 -1.360410 7.421567 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907963 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436656 3.891309 5.597119 2.838420 0.000000 6 N 5.915076 5.190700 6.208109 3.085068 1.348369 7 N 7.622590 5.343378 5.635067 4.478686 2.190152 8 N 2.553890 5.260148 7.408847 2.765586 4.367290 9 N 9.343899 12.687025 13.156033 9.017601 10.155747 10 C 7.197942 5.855466 6.178406 4.053644 2.080111 11 C 6.593023 4.035197 5.229664 3.790700 1.345227 12 C 4.083225 3.012064 5.822689 2.419819 1.443817 13 C 4.030932 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713298 3.808270 5.596806 2.953026 5.047944 16 C 1.735557 4.222135 7.159201 2.933439 4.256974 17 C 1.713547 6.327674 9.523569 4.980241 5.912152 18 C 2.541054 6.343757 8.777352 4.077289 5.328709 19 C 8.184603 11.570420 12.255078 7.983140 9.155808 20 C 3.980310 7.628428 9.477671 4.755233 6.038319 21 C 4.696555 8.719154 10.834364 6.079141 7.036153 22 C 6.070422 9.944957 11.632037 6.965866 7.945244 23 C 6.760362 10.211983 11.214448 6.769181 7.987805 24 C 6.292555 9.303424 9.909761 5.610720 7.123375 25 C 4.977691 7.983464 8.970637 4.472287 6.099620 26 C 5.258507 2.373359 3.623314 2.355569 3.015536 27 C 6.417899 3.622585 2.346308 2.645483 3.656408 28 C 7.586998 4.076726 1.341878 4.030660 4.674990 29 C 7.831494 3.615303 2.349865 4.943025 5.150459 30 C 6.916893 2.342547 3.606890 4.793846 4.714919 31 C 5.596666 1.353438 4.065411 3.682804 3.684835 32 H 7.980653 6.930657 6.830536 4.780093 3.122100 33 H 6.782811 3.431373 5.015730 4.275482 2.135545 34 H 4.110054 4.777576 5.736063 0.976365 3.217366 35 H 2.840964 2.283567 6.222892 3.354573 4.114859 36 H 2.448669 7.237659 10.603241 6.044147 6.836045 37 H 4.420604 8.729405 11.363480 6.582071 7.289949 38 H 6.768008 10.807959 12.681167 7.988260 8.796378 39 H 7.118211 9.743904 9.749191 5.797426 7.448689 40 H 4.920739 7.362496 7.959632 3.619918 5.597415 41 H 6.556614 4.511258 2.589683 2.246043 3.766726 42 H 8.865271 4.503374 2.593573 5.987103 6.119488 43 H 7.356764 2.554236 4.507039 5.763260 5.446312 44 H 4.151755 2.309873 6.139983 3.358440 2.072980 45 H 3.489187 3.837086 6.765938 2.724384 2.041280 46 H 4.206830 4.649768 5.473893 2.615517 5.169269 47 H 3.464312 4.389197 6.571548 3.936616 5.953736 48 H 4.608595 3.471787 4.877947 3.352111 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426372 6.416305 0.000000 9 N 9.162948 11.241705 7.628250 0.000000 10 C 1.320702 1.357182 5.717606 9.927963 0.000000 11 C 2.201904 1.320524 5.654948 11.322669 2.084632 12 C 2.428930 3.599160 3.369686 10.039906 3.467600 13 C 3.296755 4.404944 2.968399 10.008632 4.285967 14 C 4.602919 5.889427 2.476519 10.046346 5.720085 15 C 5.731833 6.920463 3.169827 10.357012 6.772328 16 C 4.697798 6.419058 1.303868 8.888698 5.968822 17 C 6.008220 8.025153 2.305287 7.756521 7.324423 18 C 5.221112 7.349932 1.377438 6.859215 6.524984 19 C 8.228276 10.366273 6.483145 1.162239 9.078725 20 C 5.608528 7.846409 2.461030 5.390396 6.827378 21 C 6.522734 8.777591 3.730523 4.829850 7.698372 22 C 7.247489 9.497773 4.874884 3.508082 8.313624 23 C 7.172048 9.376995 5.086127 2.591339 8.142583 24 C 6.347823 8.507720 4.248052 3.509883 7.318997 25 C 5.513746 7.703458 2.867343 4.832066 6.620256 26 C 4.032511 4.368328 4.425232 11.345277 4.659870 27 C 4.408323 4.469461 5.183498 11.515525 4.782684 28 C 5.496004 5.049860 6.532817 12.830096 5.634730 29 C 6.187653 5.515361 7.205977 13.918379 6.311900 30 C 5.926694 5.429372 6.685878 13.787729 6.218829 31 C 4.917767 4.876467 5.360282 12.567065 5.442893 32 H 2.099795 2.149816 6.334954 9.624565 1.081753 33 H 3.230629 2.148021 6.151673 12.269061 3.144841 34 H 3.229008 5.002069 1.921695 8.162675 4.361397 35 H 5.082052 6.130175 3.320911 10.942716 6.139864 36 H 6.876782 8.915195 3.348994 7.712111 8.177482 37 H 6.891938 9.104657 4.071565 5.633663 8.093805 38 H 8.079678 10.312203 5.833895 3.489092 9.114798 39 H 6.608035 8.650433 4.888183 3.492866 7.456607 40 H 5.101148 7.181703 2.519356 5.646940 6.183473 41 H 4.195558 4.527652 4.927264 10.708773 4.579665 42 H 7.135889 6.242018 8.279489 14.920588 7.138373 43 H 6.722905 6.104800 7.446189 14.699345 6.989609 44 H 3.256578 3.959816 4.084376 10.971975 4.115712 45 H 2.511939 4.184314 2.758651 9.215210 3.742742 46 H 5.628505 6.944572 2.986741 9.629658 6.651284 47 H 6.629795 7.911762 3.467921 10.535647 7.733248 48 H 6.080008 6.931682 4.176793 11.319265 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374605 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879778 3.914627 2.559267 1.532888 0.000000 16 C 5.442577 2.965391 2.519490 1.503118 2.479308 17 C 7.204298 4.782146 4.813012 3.912257 4.670205 18 C 6.661863 4.379518 4.266505 3.668016 4.343729 19 C 10.360937 8.962788 8.925032 8.915561 9.256352 20 C 7.374866 5.359818 5.279502 4.930516 5.474339 21 C 8.368724 6.405246 6.525915 6.142993 6.763846 22 C 9.246644 7.484596 7.592205 7.340617 7.878808 23 C 9.242920 7.673301 7.625209 7.538688 7.927441 24 C 8.352212 6.826724 6.592817 6.594154 6.866877 25 C 7.375577 5.627594 5.337026 5.232402 5.557430 26 C 3.298170 2.514032 1.523567 2.534569 2.995634 27 C 3.710403 3.580682 2.532167 3.620004 3.662517 28 C 4.375668 4.720967 3.806715 4.767385 4.656430 29 C 4.688527 5.079993 4.350247 5.121795 5.096049 30 C 4.363244 4.392021 3.848214 4.420222 4.637413 31 C 3.672800 3.108368 2.562049 3.123245 3.615748 32 H 3.129313 4.453988 5.212206 6.623388 7.622729 33 H 1.081193 2.858398 3.576240 4.862505 5.899886 34 H 4.366793 2.653892 1.922022 2.480058 3.073655 35 H 4.908383 2.738590 2.167764 1.093678 2.154428 36 H 8.123977 5.740233 5.872313 4.948580 5.669756 37 H 8.615861 6.560150 6.818605 6.309544 7.041516 38 H 10.087214 8.347740 8.555184 8.272377 8.857748 39 H 8.597772 7.282579 6.933650 7.070188 7.209455 40 H 6.820409 5.136516 4.617567 4.606841 4.785548 41 H 3.993802 3.820293 2.723205 3.860304 3.814278 42 H 5.520903 6.127853 5.434079 6.172877 6.060659 43 H 5.014863 5.072943 4.697425 5.095098 5.350761 44 H 2.726353 1.091399 2.187957 2.814946 4.224993 45 H 3.301553 1.091499 2.176595 2.730013 4.173125 46 H 6.055759 4.217260 2.780182 2.167488 1.092404 47 H 6.834436 4.708818 3.511356 2.171037 1.093014 48 H 5.861770 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696983 0.000000 20 C 3.594517 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322951 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752082 10.290044 6.760422 27 C 4.869612 7.232941 6.550393 10.525411 7.367878 28 C 6.123987 8.525267 7.902972 11.860794 8.747645 29 C 6.573552 8.983443 8.548522 12.909430 9.544153 30 C 5.868156 8.211950 7.959615 12.727805 9.090935 31 C 4.526453 6.850057 6.606924 11.486451 7.762236 32 H 6.751982 7.919939 7.032510 8.868976 7.123462 33 H 5.723515 7.622175 7.212803 11.277796 8.073482 34 H 2.436186 4.184682 3.169493 7.100536 3.779848 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738690 2.728249 4.582033 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761660 6.903006 42 H 7.638113 10.050431 9.625274 13.927487 10.614804 43 H 6.513100 8.771913 8.660999 13.621292 9.867022 44 H 3.381922 5.137856 5.005708 9.878823 6.125892 45 H 2.550380 3.917344 3.530028 8.124270 4.475606 46 H 2.764064 4.794660 4.184801 8.566122 5.079878 47 H 2.689894 4.481081 4.392494 9.426408 5.577316 48 H 3.434239 5.704172 5.400073 10.234681 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033771 9.075256 9.029450 7.920562 6.709410 27 C 8.700370 9.608571 9.363338 8.141114 7.055689 28 C 10.083183 10.991811 10.722640 9.478819 8.417628 29 C 10.843157 11.851449 11.708762 10.519762 9.377265 30 C 10.324443 11.432518 11.452551 10.358166 9.126908 31 C 8.970360 10.102091 10.183130 9.140835 7.877985 32 H 7.901999 8.349418 8.074919 7.306900 6.800055 33 H 9.095423 10.057627 10.110046 9.201444 8.145138 34 H 5.110573 6.003479 5.847818 4.729496 3.537614 35 H 6.800732 8.070151 8.398355 7.541225 6.166402 36 H 2.928708 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253184 9.046734 8.670197 7.395977 6.411859 42 H 11.920645 12.917985 12.746565 11.537084 10.416437 43 H 11.053942 12.214234 12.317443 11.269097 10.005231 44 H 7.092561 8.250079 8.560371 7.781449 6.545148 45 H 5.418965 6.519373 6.815960 6.094625 4.903531 46 H 6.435290 7.421496 7.300182 6.144101 4.914714 47 H 6.773064 7.928169 8.083020 7.119443 5.808718 48 H 7.826870 8.928788 8.928318 7.816188 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632352 5.619131 6.445074 7.211813 7.222875 33 H 3.133956 3.638456 4.047250 4.051566 3.593591 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295012 8.309026 9.596137 10.023514 9.207199 37 H 8.337182 9.144809 10.514349 11.160468 10.517358 38 H 10.054497 10.633248 12.018596 12.848766 12.383753 39 H 8.143536 8.179329 9.463129 10.596757 10.577019 40 H 5.888148 6.118076 7.457761 8.466645 8.308296 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976795 4.043477 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321166 3.652283 4.735103 5.441111 5.223927 47 H 4.005068 4.724223 5.637667 5.959450 5.405800 48 H 2.663181 3.187433 3.925588 4.235475 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483073 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432176 4.992606 4.943488 0.000000 35 H 2.826885 7.117660 4.779479 3.483023 0.000000 36 H 7.847482 8.722835 8.547654 5.226739 5.203740 37 H 9.140217 8.363598 9.278202 5.640292 6.814237 38 H 11.037446 9.107744 10.902333 7.027931 8.939599 39 H 9.436743 7.356018 9.471116 5.015993 8.079455 40 H 7.118485 6.432123 7.550322 2.749115 5.623592 41 H 3.368667 5.273166 4.193623 3.168537 4.519165 42 H 3.389583 7.994743 4.818586 6.929466 6.058257 43 H 2.135477 8.013864 4.107961 6.553552 4.569801 44 H 2.800646 5.152355 2.688981 3.638211 2.564080 45 H 4.101927 4.590909 3.792124 2.551068 3.022430 46 H 4.247334 7.394411 6.229636 2.649468 3.061933 47 H 4.426933 8.580168 6.823555 3.884172 2.514479 48 H 3.065674 7.872797 5.720527 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306861 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761546 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808569 10.093136 7.332191 5.429196 42 H 11.086559 12.243681 13.920548 11.572751 9.485731 43 H 9.717746 11.163456 13.134132 11.540359 9.228548 44 H 6.028953 7.106444 9.059744 8.294972 6.099193 45 H 4.822900 5.523248 7.340164 6.664984 4.587926 46 H 5.806162 6.871093 8.446839 6.371387 4.035787 47 H 5.371788 6.958768 8.857346 7.538840 5.152516 48 H 6.700826 8.106802 9.918426 8.081789 5.696705 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976520 4.522265 0.000000 45 H 4.562972 7.192362 6.079098 1.773114 0.000000 46 H 3.491174 6.396894 6.059443 4.762527 4.399947 47 H 4.892509 6.874095 5.986096 4.910841 4.820452 48 H 3.549987 5.132956 4.547084 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916479805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000009 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2495. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2804 411. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2792 367. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000079 -0.000000345 -0.000000300 2 9 0.000000128 0.000000429 0.000000227 3 9 0.000000408 0.000001057 0.000000296 4 8 0.000000128 0.000000224 -0.000000056 5 7 -0.000000145 0.000000012 0.000000654 6 7 -0.000000131 0.000000054 0.000000487 7 7 0.000000154 0.000000232 0.000001000 8 7 -0.000000058 -0.000000190 -0.000000357 9 7 -0.000000406 -0.000001068 -0.000000555 10 6 -0.000000105 0.000000074 0.000000793 11 6 -0.000000066 0.000000131 0.000000777 12 6 0.000000028 0.000000071 0.000000296 13 6 0.000000022 0.000000333 0.000000036 14 6 0.000000076 0.000000085 -0.000000188 15 6 0.000000201 0.000000345 -0.000000362 16 6 0.000000045 -0.000000135 -0.000000181 17 6 -0.000000220 -0.000000527 -0.000000427 18 6 -0.000000127 -0.000000426 -0.000000378 19 6 -0.000000282 -0.000001011 -0.000000449 20 6 -0.000000174 -0.000000608 -0.000000399 21 6 -0.000000304 -0.000000845 -0.000000428 22 6 -0.000000333 -0.000001002 -0.000000466 23 6 -0.000000297 -0.000000848 -0.000000445 24 6 -0.000000168 -0.000000583 -0.000000421 25 6 -0.000000162 -0.000000443 -0.000000424 26 6 0.000000201 0.000000457 0.000000185 27 6 0.000000220 0.000000663 0.000000223 28 6 0.000000286 0.000000914 0.000000316 29 6 0.000000393 0.000000969 0.000000358 30 6 0.000000285 0.000000818 0.000000349 31 6 0.000000209 0.000000566 0.000000259 32 1 -0.000000165 -0.000000010 0.000000866 33 1 -0.000000008 0.000000408 0.000000715 34 1 0.000000023 -0.000000039 0.000000064 35 1 0.000000091 0.000000167 -0.000000109 36 1 -0.000000228 -0.000000726 -0.000000502 37 1 -0.000000337 -0.000000965 -0.000000423 38 1 -0.000000421 -0.000001188 -0.000000487 39 1 -0.000000131 -0.000000483 -0.000000429 40 1 -0.000000047 -0.000000253 -0.000000374 41 1 0.000000228 0.000000597 0.000000153 42 1 0.000000422 0.000001176 0.000000430 43 1 0.000000299 0.000000878 0.000000386 44 1 -0.000000024 0.000000088 0.000000381 45 1 -0.000000082 -0.000000139 0.000000234 46 1 0.000000195 0.000000314 -0.000000431 47 1 0.000000195 0.000000259 -0.000000566 48 1 0.000000264 0.000000516 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001188 RMS 0.000000451 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 0.000000031 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 38 DE= -6.64D-11 DEPred=-6.00D-12 R= 1.11D+01 Trust test= 1.11D+01 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00212 0.00313 0.00326 0.00396 0.00760 Eigenvalues --- 0.00954 0.01039 0.01175 0.01425 0.01635 Eigenvalues --- 0.01803 0.01896 0.02049 0.02078 0.02079 Eigenvalues --- 0.02139 0.02150 0.02176 0.02185 0.02193 Eigenvalues --- 0.02203 0.02211 0.02220 0.02235 0.02240 Eigenvalues --- 0.02246 0.02263 0.02269 0.02295 0.02415 Eigenvalues --- 0.02425 0.02499 0.03142 0.04601 0.04709 Eigenvalues --- 0.04870 0.05047 0.05450 0.05548 0.05602 Eigenvalues --- 0.05678 0.05844 0.06037 0.06681 0.07256 Eigenvalues --- 0.07367 0.08477 0.08816 0.09742 0.12703 Eigenvalues --- 0.15145 0.15295 0.15732 0.15894 0.15946 Eigenvalues --- 0.15983 0.16000 0.16002 0.16006 0.16010 Eigenvalues --- 0.16023 0.16050 0.16142 0.16856 0.18393 Eigenvalues --- 0.19020 0.19512 0.20745 0.21758 0.22119 Eigenvalues --- 0.22246 0.22838 0.22970 0.23421 0.23835 Eigenvalues --- 0.24048 0.24508 0.24669 0.24947 0.24982 Eigenvalues --- 0.25035 0.25320 0.25615 0.25759 0.26851 Eigenvalues --- 0.27251 0.27983 0.29412 0.29911 0.30711 Eigenvalues --- 0.32508 0.33568 0.34423 0.34451 0.34535 Eigenvalues --- 0.34576 0.34686 0.34804 0.34908 0.35334 Eigenvalues --- 0.35420 0.35454 0.35458 0.35492 0.35499 Eigenvalues --- 0.35693 0.35884 0.35972 0.36574 0.36992 Eigenvalues --- 0.39538 0.40495 0.41314 0.41846 0.42417 Eigenvalues --- 0.42973 0.43878 0.45496 0.45849 0.46654 Eigenvalues --- 0.46718 0.46929 0.47097 0.47488 0.47708 Eigenvalues --- 0.48036 0.48211 0.49348 0.51180 0.52346 Eigenvalues --- 0.52973 0.54167 0.54390 0.56457 0.59544 Eigenvalues --- 0.63647 0.68034 1.26546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.58593408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12428306D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 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2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.707653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.974690 6.690762 2 9 0 -2.005713 10.809890 2.800684 3 9 0 2.376880 9.376341 -0.045206 4 8 0 1.082202 8.429158 4.468246 5 7 0 1.113726 11.197463 5.094418 6 7 0 2.110725 10.925703 5.960580 7 7 0 2.709681 12.600559 4.564307 8 7 0 -0.487485 7.381429 6.489831 9 7 0 3.762029 4.214170 11.976206 10 6 0 3.041271 11.791809 5.602534 11 6 0 1.488469 12.192830 4.270739 12 6 0 -0.111225 10.433396 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351088 8.339121 4.375555 15 6 0 -1.359640 7.114141 3.454090 16 6 0 -1.472873 7.892053 5.805473 17 6 0 -2.183146 7.278341 8.048180 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979139 4.695374 11.264640 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114192 6.366089 10.060063 22 6 0 0.815953 5.792532 10.910347 23 6 0 2.015211 5.286093 10.390443 24 6 0 2.268739 5.363327 9.014989 25 6 0 1.329046 5.936217 8.173048 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179769 9.297354 1.971189 28 6 0 1.290966 9.730390 0.659123 29 6 0 0.322971 10.513902 0.051132 30 6 0 -0.795761 10.871925 0.795767 31 6 0 -0.904815 10.438427 2.106543 32 1 0 3.992240 11.844984 6.115389 33 1 0 0.847760 12.585373 3.493319 34 1 0 0.913497 7.994715 5.326202 35 1 0 -2.211901 8.970715 4.138448 36 1 0 -2.733202 7.070674 8.954774 37 1 0 -1.027601 6.774977 10.479588 38 1 0 0.624863 5.741243 11.976800 39 1 0 3.197451 4.972060 8.613623 40 1 0 1.520223 5.990340 7.107175 41 1 0 1.956270 8.687224 2.415417 42 1 0 0.444781 10.833870 -0.977527 43 1 0 -1.585663 11.482755 0.372735 44 1 0 -0.939444 11.086313 4.830998 45 1 0 -0.257530 10.108591 6.143625 46 1 0 -0.475118 6.499511 3.636288 47 1 0 -2.250846 6.507581 3.634409 48 1 0 -1.360420 7.421574 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907971 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436664 3.891315 5.597122 2.838415 0.000000 6 N 5.915076 5.190705 6.208126 3.085071 1.348369 7 N 7.622599 5.343388 5.635064 4.478672 2.190152 8 N 2.553890 5.260149 7.408844 2.765584 4.367284 9 N 9.343900 12.687024 13.156025 9.017597 10.155732 10 C 7.197944 5.855475 6.178420 4.053639 2.080111 11 C 6.593036 4.035206 5.229652 3.790685 1.345227 12 C 4.083235 3.012064 5.822690 2.419818 1.443817 13 C 4.030936 2.883120 4.878049 1.401434 2.494205 14 C 2.844724 3.002242 5.875091 2.436718 3.842160 15 C 3.713293 3.808269 5.596803 2.953028 5.047943 16 C 1.735557 4.222138 7.159200 2.933438 4.256974 17 C 1.713547 6.327681 9.523568 4.980242 5.912157 18 C 2.541054 6.343760 8.777349 4.077289 5.328707 19 C 8.184604 11.570419 12.255071 7.983137 9.155794 20 C 3.980310 7.628430 9.477667 4.755231 6.038313 21 C 4.696554 8.719163 10.834367 6.079146 7.036162 22 C 6.070422 9.944964 11.632038 6.965870 7.945249 23 C 6.760363 10.211983 11.214442 6.769178 7.987794 24 C 6.292556 9.303418 9.909748 5.610709 7.123347 25 C 4.977692 7.983458 8.970625 4.472275 6.099593 26 C 5.258510 2.373359 3.623314 2.355569 3.015539 27 C 6.417900 3.622585 2.346308 2.645482 3.656410 28 C 7.586999 4.076726 1.341878 4.030659 4.674994 29 C 7.831497 3.615303 2.349865 4.943025 5.150465 30 C 6.916898 2.342547 3.606890 4.793846 4.714925 31 C 5.596671 1.353438 4.065411 3.682803 3.684840 32 H 7.980651 6.930666 6.830558 4.780091 3.122100 33 H 6.782830 3.431383 5.015701 4.275462 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217360 35 H 2.840965 2.283569 6.222893 3.354574 4.114861 36 H 2.448668 7.237666 10.603239 6.044147 6.836051 37 H 4.420603 8.729421 11.363488 6.582083 7.289974 38 H 6.768008 10.807970 12.681172 7.988268 8.796391 39 H 7.118213 9.743892 9.749171 5.797409 7.448648 40 H 4.920741 7.362483 7.959612 3.619895 5.597371 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865274 4.503374 2.593573 5.987102 6.119494 43 H 7.356770 2.554236 4.507039 5.763260 5.446318 44 H 4.151772 2.309873 6.139982 3.358440 2.072981 45 H 3.489195 3.837084 6.765939 2.724385 2.041279 46 H 4.206825 4.649766 5.473887 2.615518 5.169267 47 H 3.464303 4.389197 6.571544 3.936617 5.953735 48 H 4.608590 3.471784 4.877945 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426362 6.416294 0.000000 9 N 9.162927 11.241672 7.628251 0.000000 10 C 1.320702 1.357182 5.717593 9.927930 0.000000 11 C 2.201903 1.320524 5.654940 11.322646 2.084632 12 C 2.428929 3.599160 3.369685 10.039902 3.467600 13 C 3.296759 4.404940 2.968398 10.008629 4.285968 14 C 4.602919 5.889424 2.476519 10.046346 5.720083 15 C 5.731835 6.920457 3.169830 10.357016 6.772327 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008216 8.025156 2.305287 7.756522 7.324420 18 C 5.221104 7.349925 1.377438 6.859216 6.524973 19 C 8.228256 10.366244 6.483145 1.162239 9.078695 20 C 5.608515 7.846395 2.461030 5.390397 6.827362 21 C 6.522737 8.777596 3.730525 4.829850 7.698373 22 C 7.247487 9.497771 4.874885 3.508082 8.313618 23 C 7.172030 9.376969 5.086127 2.591339 8.142556 24 C 6.347788 8.507674 4.248050 3.509883 7.318951 25 C 5.513711 7.703416 2.867341 4.832066 6.620213 26 C 4.032522 4.368328 4.425231 11.345273 4.659878 27 C 4.408338 4.469457 5.183496 11.515519 4.782694 28 C 5.496020 5.049860 6.532815 12.830090 5.634744 29 C 6.187668 5.515367 7.205975 13.918374 6.311915 30 C 5.926706 5.429382 6.685878 13.787725 6.218843 31 C 4.917777 4.876474 5.360281 12.567062 5.442904 32 H 2.099795 2.149816 6.334940 9.624526 1.081753 33 H 3.230629 2.148021 6.151666 12.269041 3.144841 34 H 3.229006 5.002055 1.921693 8.162672 4.361388 35 H 5.082051 6.130178 3.320910 10.942715 6.139865 36 H 6.876778 8.915201 3.348994 7.712113 8.177480 37 H 6.891956 9.104682 4.071568 5.633662 8.093824 38 H 8.079685 10.312213 5.833897 3.489092 9.114804 39 H 6.607986 8.650368 4.888180 3.492866 7.456543 40 H 5.101097 7.181642 2.519352 5.646940 6.183412 41 H 4.195573 4.527642 4.927260 10.708766 4.579672 42 H 7.135905 6.242025 8.279487 14.920582 7.138390 43 H 6.722917 6.104813 7.446189 14.699342 6.989623 44 H 3.256576 3.959820 4.084380 10.971973 4.115712 45 H 2.511934 4.184314 2.758650 9.215208 3.742739 46 H 5.628508 6.944562 2.986744 9.629664 6.651281 47 H 6.629795 7.911758 3.467923 10.535653 7.733246 48 H 6.080014 6.931679 4.176795 11.319270 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788021 2.542724 1.564091 0.000000 15 C 5.879772 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204306 4.782155 4.813015 3.912256 4.670202 18 C 6.661860 4.379522 4.266506 3.668016 4.343729 19 C 10.360917 8.962785 8.925029 8.915562 9.256356 20 C 7.374858 5.359819 5.279502 4.930517 5.474340 21 C 8.368734 6.405260 6.525922 6.142995 6.763844 22 C 9.246648 7.484606 7.592210 7.340619 7.878808 23 C 9.242903 7.673299 7.625207 7.538688 7.927444 24 C 8.352176 6.826710 6.592808 6.594152 6.866883 25 C 7.375543 5.627580 5.337016 5.232400 5.557437 26 C 3.298164 2.514032 1.523566 2.534569 2.995632 27 C 3.710391 3.580683 2.532167 3.620003 3.662515 28 C 4.375659 4.720968 3.806714 4.767384 4.656427 29 C 4.688525 5.079993 4.350247 5.121795 5.096046 30 C 4.363247 4.392022 3.848214 4.420222 4.637411 31 C 3.672803 3.108368 2.562049 3.123246 3.615747 32 H 3.129313 4.453988 5.212208 6.623387 7.622729 33 H 1.081194 2.858399 3.576229 4.862503 5.899876 34 H 4.366779 2.653892 1.922023 2.480058 3.073657 35 H 4.908387 2.738590 2.167764 1.093678 2.154428 36 H 8.123988 5.740243 5.872316 4.948580 5.669752 37 H 8.615889 6.560175 6.818619 6.309549 7.041513 38 H 10.087228 8.347757 8.555192 8.272380 8.857747 39 H 8.597720 7.282556 6.933635 7.070185 7.209464 40 H 6.820357 5.136488 4.617548 4.606837 4.785559 41 H 3.993786 3.820294 2.723204 3.860302 3.814275 42 H 5.520901 6.127853 5.434079 6.172877 6.060656 43 H 5.014870 5.072944 4.697425 5.095098 5.350759 44 H 2.726359 1.091399 2.187958 2.814950 4.224996 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055748 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290041 6.760421 27 C 4.869611 7.232941 6.550392 10.525406 7.367875 28 C 6.123986 8.525267 7.902971 11.860789 8.747642 29 C 6.573552 8.983444 8.548522 12.909425 9.544151 30 C 5.868157 8.211954 7.959616 12.727802 9.090935 31 C 4.526455 6.850061 6.606926 11.486448 7.762236 32 H 6.751975 7.919931 7.032496 8.868939 7.123441 33 H 5.723517 7.622188 7.212804 11.277779 8.073478 34 H 2.436185 4.184681 3.169492 7.100533 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887105 7.130761 6.272194 9.761654 6.903002 42 H 7.638113 10.050432 9.625273 13.927482 10.614802 43 H 6.513102 8.771918 8.661001 13.621290 9.867023 44 H 3.381929 5.137870 5.005716 9.878823 6.125897 45 H 2.550381 3.917352 3.530032 8.124269 4.475609 46 H 2.764064 4.794656 4.184801 8.566128 5.079881 47 H 2.689893 4.481075 4.392493 9.426413 5.577317 48 H 3.434239 5.704169 5.400073 10.234685 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033777 9.075261 9.029448 7.920552 6.709400 27 C 8.700375 9.608573 9.363333 8.141102 7.055677 28 C 10.083187 10.991813 10.722635 9.478807 8.417617 29 C 10.843162 11.851452 11.708758 10.519752 9.377255 30 C 10.324450 11.432523 11.452549 10.358157 9.126899 31 C 8.970368 10.102096 10.183128 9.140827 7.877977 32 H 7.901995 8.349407 8.074886 7.306847 6.800007 33 H 9.095437 10.057634 10.110032 9.201412 8.145108 34 H 5.110578 6.003482 5.847815 4.729486 3.537602 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253187 9.046735 8.670191 7.395964 6.411846 42 H 11.920650 12.917988 12.746561 11.537073 10.416427 43 H 11.053950 12.214240 12.317442 11.269089 10.005223 44 H 7.092579 8.250092 8.560372 7.781439 6.545138 45 H 5.418981 6.519385 6.815960 6.094613 4.903518 46 H 6.435289 7.421497 7.300187 6.144110 4.914722 47 H 6.773060 7.928167 8.083024 7.119453 5.808729 48 H 7.826869 8.928789 8.928321 7.816194 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632362 5.619146 6.445094 7.211833 7.222892 33 H 3.133941 3.638431 4.047225 4.051549 3.593585 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596137 10.023516 9.207203 37 H 8.337195 9.144819 10.514360 11.160480 10.517372 38 H 10.054505 10.633254 12.018602 12.848773 12.383762 39 H 8.143521 8.179311 9.463111 10.596740 10.577004 40 H 5.888130 6.118056 7.457742 8.466627 8.308281 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976793 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652277 4.735097 5.441105 5.223923 47 H 4.005067 4.724220 5.637664 5.959448 5.405798 48 H 2.663180 3.187431 3.925585 4.235472 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483086 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432177 4.992599 4.943473 0.000000 35 H 2.826887 7.117660 4.779484 3.483023 0.000000 36 H 7.847486 8.722827 8.547672 5.226739 5.203740 37 H 9.140231 8.363612 9.278235 5.640302 6.814242 38 H 11.037456 9.107745 10.902351 7.027937 8.939602 39 H 9.436729 7.355946 9.471067 5.015977 8.079451 40 H 7.118470 6.432058 7.550274 2.749092 5.623587 41 H 3.368667 5.273179 4.193594 3.168535 4.519165 42 H 3.389583 7.994765 4.818570 6.929466 6.058259 43 H 2.135477 8.013881 4.107963 6.553553 4.569804 44 H 2.800645 5.152354 2.688990 3.638213 2.564084 45 H 4.101926 4.590905 3.792128 2.551069 3.022426 46 H 4.247331 7.394411 6.229620 2.649471 3.061933 47 H 4.426932 8.580167 6.823550 3.884173 2.514479 48 H 3.065671 7.872802 5.720515 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306853 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808578 10.093141 7.332172 5.429174 42 H 11.086561 12.243693 13.920556 11.572734 9.485714 43 H 9.717751 11.163471 13.134142 11.540345 9.228534 44 H 6.028968 7.106473 9.059763 8.294953 6.099171 45 H 4.822909 5.523275 7.340183 6.664964 4.587901 46 H 5.806158 6.871090 8.446837 6.371399 4.035802 47 H 5.371781 6.958758 8.857339 7.538855 5.152534 48 H 6.700822 8.106800 9.918426 8.081797 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491169 6.396888 6.059440 4.762529 4.399948 47 H 4.892506 6.874092 5.986095 4.910844 4.820451 48 H 3.549987 5.132953 4.547081 4.414829 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9919111818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000009 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2586 458. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3112 1482. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000099 -0.000000296 -0.000000312 2 9 0.000000138 0.000000408 0.000000259 3 9 0.000000384 0.000001069 0.000000314 4 8 0.000000084 0.000000178 -0.000000016 5 7 -0.000000034 0.000000036 0.000000440 6 7 -0.000000090 -0.000000018 0.000000745 7 7 -0.000000172 0.000000199 0.000000940 8 7 -0.000000077 -0.000000191 -0.000000272 9 7 -0.000000416 -0.000001063 -0.000000557 10 6 -0.000000056 0.000000000 0.000000669 11 6 -0.000000002 0.000000399 0.000000804 12 6 0.000000023 0.000000002 0.000000273 13 6 0.000000121 0.000000203 0.000000149 14 6 0.000000130 0.000000136 -0.000000162 15 6 0.000000168 0.000000301 -0.000000381 16 6 0.000000017 -0.000000141 -0.000000296 17 6 -0.000000138 -0.000000523 -0.000000472 18 6 -0.000000154 -0.000000512 -0.000000243 19 6 -0.000000126 -0.000001121 -0.000000325 20 6 -0.000000190 -0.000000570 -0.000000378 21 6 -0.000000306 -0.000000831 -0.000000527 22 6 -0.000000434 -0.000000914 -0.000000442 23 6 -0.000000369 -0.000000803 -0.000000484 24 6 -0.000000212 -0.000000571 -0.000000609 25 6 -0.000000152 -0.000000463 -0.000000379 26 6 0.000000173 0.000000511 0.000000162 27 6 0.000000275 0.000000647 0.000000191 28 6 0.000000328 0.000000906 0.000000271 29 6 0.000000368 0.000000993 0.000000358 30 6 0.000000296 0.000000809 0.000000351 31 6 0.000000170 0.000000594 0.000000215 32 1 -0.000000144 -0.000000025 0.000000890 33 1 0.000000046 0.000000368 0.000000809 34 1 -0.000000013 0.000000062 -0.000000012 35 1 0.000000088 0.000000199 -0.000000121 36 1 -0.000000202 -0.000000731 -0.000000494 37 1 -0.000000314 -0.000000937 -0.000000415 38 1 -0.000000397 -0.000001176 -0.000000446 39 1 -0.000000113 -0.000000530 -0.000000416 40 1 -0.000000058 -0.000000291 -0.000000364 41 1 0.000000218 0.000000612 0.000000159 42 1 0.000000430 0.000001172 0.000000434 43 1 0.000000299 0.000000869 0.000000400 44 1 -0.000000030 0.000000079 0.000000338 45 1 -0.000000128 -0.000000123 0.000000280 46 1 0.000000205 0.000000316 -0.000000430 47 1 0.000000197 0.000000258 -0.000000568 48 1 0.000000268 0.000000508 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001176 RMS 0.000000452 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 0.000000040 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 39 DE= 4.27D-11 DEPred=-5.71D-12 R=-7.49D+00 Trust test=-7.49D+00 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00215 0.00304 0.00329 0.00421 0.00771 Eigenvalues --- 0.00962 0.01043 0.01150 0.01415 0.01635 Eigenvalues --- 0.01804 0.01896 0.02048 0.02078 0.02079 Eigenvalues --- 0.02139 0.02151 0.02176 0.02185 0.02193 Eigenvalues --- 0.02203 0.02210 0.02220 0.02235 0.02240 Eigenvalues --- 0.02246 0.02263 0.02269 0.02295 0.02421 Eigenvalues --- 0.02424 0.02499 0.03141 0.04604 0.04718 Eigenvalues --- 0.04863 0.05047 0.05456 0.05561 0.05601 Eigenvalues --- 0.05736 0.05919 0.06032 0.06689 0.07198 Eigenvalues --- 0.07387 0.08475 0.08802 0.09742 0.12690 Eigenvalues --- 0.15117 0.15280 0.15770 0.15882 0.15945 Eigenvalues --- 0.15981 0.16000 0.16002 0.16007 0.16010 Eigenvalues --- 0.16022 0.16048 0.16141 0.16855 0.18426 Eigenvalues --- 0.18997 0.19448 0.20650 0.21757 0.22113 Eigenvalues --- 0.22295 0.22884 0.22967 0.23428 0.23833 Eigenvalues --- 0.24054 0.24473 0.24664 0.24944 0.24981 Eigenvalues --- 0.25038 0.25305 0.25624 0.25754 0.26820 Eigenvalues --- 0.27231 0.28007 0.29411 0.29913 0.30662 Eigenvalues --- 0.32531 0.33567 0.34425 0.34452 0.34535 Eigenvalues --- 0.34573 0.34690 0.34802 0.34901 0.35334 Eigenvalues --- 0.35420 0.35457 0.35459 0.35492 0.35499 Eigenvalues --- 0.35693 0.35885 0.35974 0.36576 0.37017 Eigenvalues --- 0.39543 0.40578 0.41350 0.41913 0.42410 Eigenvalues --- 0.42935 0.43876 0.45485 0.45666 0.46648 Eigenvalues --- 0.46709 0.46933 0.47077 0.47484 0.47699 Eigenvalues --- 0.48039 0.48217 0.49252 0.51185 0.52326 Eigenvalues --- 0.52776 0.54116 0.54357 0.56450 0.59508 Eigenvalues --- 0.63521 0.68042 1.26580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.96034203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14995390D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 -0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 -0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11770 D3 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11195 -0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 -0.00000 -0.00000 -3.10671 D13 0.04431 0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57247 0.00000 0.00000 0.00001 0.00001 -1.57246 D15 2.56491 0.00000 0.00000 0.00002 0.00002 2.56493 D16 0.52384 0.00000 0.00000 0.00002 0.00002 0.52386 D17 1.52623 0.00000 0.00000 0.00002 0.00002 1.52624 D18 -0.61957 0.00000 0.00000 0.00002 0.00002 -0.61955 D19 -2.66065 0.00000 0.00000 0.00002 0.00002 -2.66063 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D30 0.91529 0.00000 0.00000 0.00001 0.00001 0.91530 D31 3.03274 0.00000 0.00000 0.00001 0.00001 3.03275 D32 -1.13711 0.00000 0.00000 0.00001 0.00001 -1.13711 D33 3.04566 0.00000 0.00000 0.00001 0.00001 3.04567 D34 -1.12008 0.00000 0.00000 0.00001 0.00001 -1.12008 D35 0.99325 0.00000 0.00000 0.00000 0.00000 0.99326 D36 -1.14883 0.00000 0.00000 0.00000 0.00000 -1.14883 D37 0.96861 -0.00000 0.00000 0.00000 0.00000 0.96862 D38 3.08195 -0.00000 0.00000 0.00000 0.00000 3.08195 D39 -1.04907 -0.00000 0.00000 0.00000 0.00000 -1.04907 D40 1.07927 0.00000 0.00000 0.00000 0.00000 1.07927 D41 -3.13973 -0.00000 0.00000 0.00000 0.00000 -3.13973 D42 3.12177 0.00000 0.00000 0.00000 0.00000 3.12177 D43 -1.03307 0.00000 0.00000 0.00000 0.00000 -1.03307 D44 1.03111 -0.00000 0.00000 0.00000 0.00000 1.03112 D45 1.01597 0.00000 0.00000 0.00000 0.00000 1.01597 D46 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13887 D47 -1.07469 0.00000 0.00000 0.00000 0.00000 -1.07469 D48 -0.01481 -0.00000 0.00000 -0.00000 -0.00000 -0.01481 D49 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13958 D50 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 D51 -1.05800 0.00000 0.00000 -0.00000 -0.00000 -1.05800 D52 -2.11352 -0.00000 0.00000 -0.00000 -0.00000 -2.11352 D53 1.04489 -0.00000 0.00000 -0.00000 -0.00000 1.04489 D54 1.00530 0.00000 0.00000 0.00000 0.00000 1.00530 D55 3.10089 0.00000 0.00000 0.00000 0.00000 3.10089 D56 -1.09044 0.00000 0.00000 0.00000 0.00000 -1.09044 D57 -1.13255 -0.00000 0.00000 0.00000 0.00000 -1.13255 D58 0.96304 0.00000 0.00000 0.00000 0.00000 0.96304 D59 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D60 3.08475 -0.00000 0.00000 0.00000 0.00000 3.08475 D61 -1.10285 -0.00000 0.00000 0.00000 0.00000 -1.10285 D62 0.98900 -0.00000 0.00000 0.00000 0.00000 0.98900 D63 2.36158 -0.00000 0.00000 -0.00001 -0.00001 2.36157 D64 -0.80685 -0.00000 0.00000 -0.00001 -0.00001 -0.80685 D65 -1.77325 -0.00000 0.00000 -0.00001 -0.00001 -1.77326 D66 1.34151 -0.00000 0.00000 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0.00000 3.14116 D85 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.012326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963368 7.974697 6.690762 2 9 0 -2.005712 10.809883 2.800685 3 9 0 2.376888 9.376354 -0.045203 4 8 0 1.082207 8.429155 4.468246 5 7 0 1.113720 11.197467 5.094416 6 7 0 2.110731 10.925705 5.960563 7 7 0 2.709654 12.600587 4.564308 8 7 0 -0.487483 7.381422 6.489829 9 7 0 3.762018 4.214153 11.976209 10 6 0 3.041265 11.791825 5.602519 11 6 0 1.488443 12.192851 4.270748 12 6 0 -0.111225 10.433391 5.111896 13 6 0 -0.056024 9.193826 4.178893 14 6 0 -1.351082 8.339114 4.375553 15 6 0 -1.359630 7.114134 3.454089 16 6 0 -1.472868 7.892049 5.805471 17 6 0 -2.183142 7.278349 8.048182 18 6 0 -0.863337 7.033939 7.768628 19 6 0 2.979131 4.695360 11.264642 20 6 0 0.124100 6.441113 8.680367 21 6 0 -0.114179 6.366117 10.060067 22 6 0 0.815964 5.792556 10.910352 23 6 0 2.015205 5.286083 10.390445 24 6 0 2.268721 5.363287 9.014987 25 6 0 1.329031 5.936181 8.173045 26 6 0 0.063087 9.648903 2.729765 27 6 0 1.179776 9.297359 1.971191 28 6 0 1.290972 9.730397 0.659125 29 6 0 0.322976 10.513907 0.051134 30 6 0 -0.795758 10.871925 0.795769 31 6 0 -0.904812 10.438424 2.106544 32 1 0 3.992239 11.845001 6.115364 33 1 0 0.847721 12.585399 3.493341 34 1 0 0.913502 7.994713 5.326201 35 1 0 -2.211896 8.970707 4.138443 36 1 0 -2.733197 7.070687 8.954778 37 1 0 -1.027575 6.775033 10.479594 38 1 0 0.624884 5.741292 11.976808 39 1 0 3.197421 4.971993 8.613618 40 1 0 1.520198 5.990281 7.107169 41 1 0 1.956278 8.687231 2.415418 42 1 0 0.444786 10.833878 -0.977524 43 1 0 -1.585663 11.482753 0.372738 44 1 0 -0.939449 11.086303 4.831002 45 1 0 -0.257527 10.108585 6.143626 46 1 0 -0.475107 6.499505 3.636290 47 1 0 -2.250836 6.507573 3.634406 48 1 0 -1.360408 7.421565 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907961 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638187 4.240739 4.790053 0.000000 5 N 5.436654 3.891308 5.597118 2.838421 0.000000 6 N 5.915076 5.190699 6.208104 3.085066 1.348369 7 N 7.622588 5.343376 5.635069 4.478689 2.190152 8 N 2.553891 5.260148 7.408848 2.765587 4.367291 9 N 9.343900 12.687025 13.156035 9.017602 10.155749 10 C 7.197941 5.855464 6.178403 4.053644 2.080111 11 C 6.593020 4.035196 5.229667 3.790704 1.345227 12 C 4.083223 3.012063 5.822689 2.419819 1.443817 13 C 4.030931 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875092 2.436718 3.842160 15 C 3.713300 3.808270 5.596807 2.953026 5.047944 16 C 1.735557 4.222134 7.159202 2.933439 4.256974 17 C 1.713547 6.327673 9.523570 4.980241 5.912150 18 C 2.541054 6.343756 8.777353 4.077289 5.328708 19 C 8.184603 11.570420 12.255080 7.983142 9.155810 20 C 3.980310 7.628428 9.477672 4.755233 6.038319 21 C 4.696555 8.719150 10.834363 6.079139 7.036147 22 C 6.070422 9.944955 11.632037 6.965865 7.945240 23 C 6.760362 10.211983 11.214449 6.769182 7.987807 24 C 6.292554 9.303426 9.909765 5.610723 7.123381 25 C 4.977690 7.983466 8.970641 4.472290 6.099627 26 C 5.258507 2.373359 3.623314 2.355569 3.015535 27 C 6.417899 3.622585 2.346308 2.645483 3.656407 28 C 7.586998 4.076726 1.341878 4.030660 4.674989 29 C 7.831494 3.615303 2.349865 4.943025 5.150458 30 C 6.916892 2.342547 3.606890 4.793846 4.714918 31 C 5.596665 1.353438 4.065411 3.682804 3.684834 32 H 7.980652 6.930656 6.830532 4.780093 3.122100 33 H 6.782807 3.431372 5.015737 4.275487 2.135545 34 H 4.110054 4.777576 5.736063 0.976365 3.217367 35 H 2.840964 2.283567 6.222892 3.354573 4.114859 36 H 2.448669 7.237657 10.603241 6.044146 6.836042 37 H 4.420604 8.729399 11.363476 6.582067 7.289939 38 H 6.768008 10.807955 12.681165 7.988258 8.796371 39 H 7.118211 9.743908 9.749197 5.797432 7.448699 40 H 4.920738 7.362500 7.959638 3.619925 5.597427 41 H 6.556614 4.511258 2.589683 2.246043 3.766725 42 H 8.865271 4.503374 2.593573 5.987103 6.119487 43 H 7.356762 2.554236 4.507039 5.763260 5.446310 44 H 4.151752 2.309873 6.139983 3.358440 2.072980 45 H 3.489185 3.837086 6.765937 2.724384 2.041280 46 H 4.206831 4.649768 5.473895 2.615517 5.169270 47 H 3.464314 4.389197 6.571549 3.936616 5.953736 48 H 4.608596 3.471788 4.877948 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426373 6.416308 0.000000 9 N 9.162951 11.241709 7.628251 0.000000 10 C 1.320702 1.357182 5.717608 9.927967 0.000000 11 C 2.201903 1.320524 5.654950 11.322672 2.084632 12 C 2.428930 3.599160 3.369686 10.039906 3.467600 13 C 3.296754 4.404946 2.968399 10.008633 4.285967 14 C 4.602919 5.889428 2.476519 10.046346 5.720085 15 C 5.731832 6.920464 3.169827 10.357012 6.772328 16 C 4.697799 6.419059 1.303868 8.888699 5.968823 17 C 6.008220 8.025151 2.305287 7.756521 7.324422 18 C 5.221113 7.349932 1.377438 6.859215 6.524984 19 C 8.228279 10.366278 6.483146 1.162239 9.078729 20 C 5.608529 7.846410 2.461030 5.390397 6.827380 21 C 6.522729 8.777586 3.730522 4.829850 7.698368 22 C 7.247486 9.497769 4.874883 3.508083 8.313621 23 C 7.172050 9.376998 5.086127 2.591339 8.142586 24 C 6.347831 8.507730 4.248052 3.509883 7.319007 25 C 5.513753 7.703467 2.867343 4.832066 6.620266 26 C 4.032509 4.368329 4.425233 11.345278 4.659868 27 C 4.408320 4.469463 5.183499 11.515526 4.782682 28 C 5.496000 5.049861 6.532818 12.830098 5.634728 29 C 6.187649 5.515361 7.205977 13.918381 6.311897 30 C 5.926692 5.429372 6.685878 13.787730 6.218827 31 C 4.917765 4.876466 5.360282 12.567066 5.442891 32 H 2.099795 2.149816 6.334956 9.624571 1.081753 33 H 3.230629 2.148021 6.151674 12.269065 3.144841 34 H 3.229007 5.002072 1.921696 8.162676 4.361398 35 H 5.082052 6.130175 3.320911 10.942716 6.139864 36 H 6.876781 8.915192 3.348994 7.712110 8.177481 37 H 6.891929 9.104645 4.071564 5.633663 8.093795 38 H 8.079671 10.312195 5.833894 3.489092 9.114791 39 H 6.608047 8.650450 4.888184 3.492866 7.456622 40 H 5.101161 7.181720 2.519357 5.646941 6.183489 41 H 4.195554 4.527655 4.927265 10.708775 4.579663 42 H 7.135885 6.242018 8.279489 14.920589 7.138370 43 H 6.722903 6.104798 7.446188 14.699346 6.989606 44 H 3.256578 3.959815 4.084376 10.971975 4.115712 45 H 2.511940 4.184314 2.758651 9.215210 3.742743 46 H 5.628504 6.944575 2.986740 9.629658 6.651284 47 H 6.629794 7.911764 3.467920 10.535647 7.733248 48 H 6.080007 6.931684 4.176792 11.319265 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374607 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879780 3.914627 2.559267 1.532888 0.000000 16 C 5.442577 2.965390 2.519489 1.503118 2.479308 17 C 7.204296 4.782144 4.813012 3.912257 4.670207 18 C 6.661862 4.379517 4.266505 3.668016 4.343730 19 C 10.360940 8.962789 8.925032 8.915562 9.256352 20 C 7.374867 5.359817 5.279502 4.930516 5.474339 21 C 8.368718 6.405241 6.525912 6.142992 6.763847 22 C 9.246640 7.484592 7.592203 7.340616 7.878809 23 C 9.242922 7.673301 7.625210 7.538688 7.927441 24 C 8.352220 6.826728 6.592820 6.594154 6.866876 25 C 7.375585 5.627598 5.337029 5.232403 5.557429 26 C 3.298172 2.514032 1.523567 2.534569 2.995634 27 C 3.710406 3.580682 2.532167 3.620004 3.662518 28 C 4.375670 4.720967 3.806715 4.767385 4.656431 29 C 4.688529 5.079993 4.350247 5.121796 5.096050 30 C 4.363244 4.392021 3.848214 4.420222 4.637414 31 C 3.672801 3.108368 2.562049 3.123245 3.615749 32 H 3.129313 4.453988 5.212206 6.623388 7.622729 33 H 1.081194 2.858398 3.576243 4.862507 5.899889 34 H 4.366796 2.653892 1.922022 2.480058 3.073655 35 H 4.908383 2.738590 2.167764 1.093678 2.154428 36 H 8.123973 5.740231 5.872312 4.948580 5.669757 37 H 8.615850 6.560142 6.818600 6.309543 7.041518 38 H 10.087206 8.347734 8.555180 8.272376 8.857750 39 H 8.597786 7.282586 6.933654 7.070190 7.209454 40 H 6.820423 5.136524 4.617573 4.606842 4.785546 41 H 3.993806 3.820293 2.723205 3.860304 3.814279 42 H 5.520904 6.127852 5.434079 6.172877 6.060660 43 H 5.014863 5.072943 4.697424 5.095097 5.350761 44 H 2.726352 1.091399 2.187957 2.814946 4.224993 45 H 3.301553 1.091499 2.176595 2.730013 4.173125 46 H 6.055762 4.217260 2.780182 2.167488 1.092404 47 H 6.834437 4.708817 3.511356 2.171037 1.093014 48 H 5.861772 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594517 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026625 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322951 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451889 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860785 6.241044 5.752081 10.290045 6.760422 27 C 4.869612 7.232941 6.550394 10.525413 7.367878 28 C 6.123987 8.525267 7.902972 11.860796 8.747646 29 C 6.573552 8.983442 8.548522 12.909431 9.544153 30 C 5.868155 8.211949 7.959614 12.727806 9.090935 31 C 4.526453 6.850056 6.606923 11.486451 7.762236 32 H 6.751983 7.919939 7.032511 8.868981 7.123464 33 H 5.723515 7.622171 7.212802 11.277799 8.073482 34 H 2.436186 4.184682 3.169494 7.100537 3.779848 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214651 6.603661 2.938675 37 H 4.826328 2.738691 2.728249 4.582034 2.162193 38 H 6.863798 5.067707 4.646990 2.672758 3.406914 39 H 6.182558 5.881280 4.631996 2.674342 3.407062 40 H 3.777510 4.032288 2.684769 4.592373 2.151113 41 H 4.887108 7.130763 6.272198 9.761662 6.903007 42 H 7.638113 10.050431 9.625274 13.927488 10.614804 43 H 6.513099 8.771912 8.660998 13.621293 9.867021 44 H 3.381921 5.137853 5.005706 9.878824 6.125891 45 H 2.550380 3.917341 3.530026 8.124270 4.475605 46 H 2.764064 4.794661 4.184801 8.566122 5.079879 47 H 2.689894 4.481083 4.392495 9.426408 5.577316 48 H 3.434239 5.704173 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788677 2.410461 1.385673 0.000000 26 C 8.033769 9.075254 9.029451 7.920565 6.709413 27 C 8.700369 9.608569 9.363339 8.141117 7.055692 28 C 10.083181 10.991810 10.722641 9.478822 8.417632 29 C 10.843155 11.851447 11.708763 10.519765 9.377268 30 C 10.324440 11.432516 11.452552 10.358169 9.126910 31 C 8.970358 10.102089 10.183130 9.140838 7.877987 32 H 7.901995 8.349415 8.074923 7.306911 6.800065 33 H 9.095417 10.057623 10.110048 9.201452 8.145145 34 H 5.110571 6.003478 5.847819 4.729499 3.537617 35 H 6.800731 8.070151 8.398355 7.541226 6.166403 36 H 2.928709 4.249050 5.271933 5.285643 4.289511 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147212 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253183 9.046733 8.670198 7.395981 6.411863 42 H 11.920643 12.917983 12.746566 11.537087 10.416441 43 H 11.053939 12.214232 12.317443 11.269099 10.005233 44 H 7.092556 8.250074 8.560370 7.781452 6.545152 45 H 5.418960 6.519368 6.815959 6.094628 4.903535 46 H 6.435291 7.421497 7.300182 6.144100 4.914712 47 H 6.773067 7.928172 8.083020 7.119441 5.808716 48 H 7.826871 8.928789 8.928318 7.816188 6.534857 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632350 5.619128 6.445071 7.211809 7.222872 33 H 3.133961 3.638463 4.047257 4.051571 3.593594 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097992 36 H 7.295011 8.309026 9.596137 10.023513 9.207198 37 H 8.337177 9.144805 10.514345 11.160463 10.517354 38 H 10.054494 10.633245 12.018594 12.848763 12.383750 39 H 8.143541 8.179335 9.463135 10.596763 10.577024 40 H 5.888154 6.118082 7.457767 8.466650 8.308301 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976795 4.043477 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321167 3.652284 4.735105 5.441112 5.223929 47 H 4.005069 4.724224 5.637668 5.959451 5.405800 48 H 2.663182 3.187433 3.925589 4.235476 3.849019 31 32 33 34 35 31 C 0.000000 32 H 6.483071 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432176 4.992607 4.943492 0.000000 35 H 2.826884 7.117660 4.779479 3.483023 0.000000 36 H 7.847480 8.722834 8.547650 5.226739 5.203740 37 H 9.140212 8.363588 9.278191 5.640289 6.814235 38 H 11.037443 9.107738 10.902325 7.027929 8.939598 39 H 9.436747 7.356035 9.471129 5.015997 8.079457 40 H 7.118490 6.432139 7.550335 2.749122 5.623593 41 H 3.368667 5.273163 4.193630 3.168537 4.519165 42 H 3.389583 7.994739 4.818591 6.929466 6.058257 43 H 2.135477 8.013861 4.107962 6.553552 4.569801 44 H 2.800646 5.152355 2.688978 3.638211 2.564080 45 H 4.101927 4.590910 3.792123 2.551068 3.022430 46 H 4.247335 7.394411 6.229641 2.649468 3.061933 47 H 4.426933 8.580168 6.823557 3.884172 2.514478 48 H 3.065674 7.872796 5.720531 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306864 0.000000 38 H 4.709211 2.457822 0.000000 39 H 6.300249 4.958166 4.303582 0.000000 40 H 4.761544 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808565 10.093134 7.332197 5.429203 42 H 11.086559 12.243677 13.920546 11.572757 9.485737 43 H 9.717745 11.163451 13.134129 11.540363 9.228552 44 H 6.028949 7.106434 9.059737 8.294978 6.099200 45 H 4.822897 5.523238 7.340158 6.664991 4.587935 46 H 5.806163 6.871095 8.446840 6.371385 4.035784 47 H 5.371790 6.958772 8.857349 7.538837 5.152511 48 H 6.700827 8.106803 9.918428 8.081788 5.696703 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976520 4.522265 0.000000 45 H 4.562972 7.192362 6.079098 1.773114 0.000000 46 H 3.491176 6.396895 6.059444 4.762527 4.399947 47 H 4.892510 6.874095 5.986096 4.910840 4.820452 48 H 3.549988 5.132957 4.547085 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307194 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9915950161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2270 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2432 611. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000075 -0.000000339 -0.000000300 2 9 0.000000146 0.000000425 0.000000207 3 9 0.000000409 0.000001057 0.000000290 4 8 0.000000143 0.000000264 -0.000000135 5 7 -0.000000049 0.000000088 0.000000626 6 7 -0.000000187 0.000000079 0.000000539 7 7 0.000000096 0.000000280 0.000000907 8 7 -0.000000075 -0.000000183 -0.000000331 9 7 -0.000000399 -0.000001073 -0.000000548 10 6 -0.000000104 -0.000000033 0.000000833 11 6 -0.000000132 0.000000098 0.000000780 12 6 0.000000056 0.000000068 0.000000278 13 6 0.000000034 0.000000367 0.000000023 14 6 0.000000078 0.000000017 -0.000000205 15 6 0.000000206 0.000000355 -0.000000346 16 6 0.000000003 -0.000000124 -0.000000165 17 6 -0.000000185 -0.000000523 -0.000000448 18 6 -0.000000089 -0.000000443 -0.000000368 19 6 -0.000000355 -0.000000965 -0.000000516 20 6 -0.000000169 -0.000000603 -0.000000436 21 6 -0.000000282 -0.000000848 -0.000000439 22 6 -0.000000259 -0.000001038 -0.000000492 23 6 -0.000000300 -0.000000844 -0.000000451 24 6 -0.000000191 -0.000000577 -0.000000351 25 6 -0.000000171 -0.000000451 -0.000000389 26 6 0.000000212 0.000000439 0.000000193 27 6 0.000000225 0.000000655 0.000000236 28 6 0.000000283 0.000000911 0.000000313 29 6 0.000000407 0.000000970 0.000000351 30 6 0.000000265 0.000000823 0.000000376 31 6 0.000000170 0.000000586 0.000000243 32 1 -0.000000127 -0.000000000 0.000000881 33 1 0.000000025 0.000000401 0.000000750 34 1 0.000000006 -0.000000086 0.000000146 35 1 0.000000093 0.000000170 -0.000000104 36 1 -0.000000247 -0.000000736 -0.000000487 37 1 -0.000000354 -0.000000967 -0.000000417 38 1 -0.000000424 -0.000001190 -0.000000503 39 1 -0.000000148 -0.000000470 -0.000000422 40 1 -0.000000040 -0.000000252 -0.000000375 41 1 0.000000220 0.000000598 0.000000154 42 1 0.000000422 0.000001176 0.000000429 43 1 0.000000303 0.000000877 0.000000381 44 1 -0.000000021 0.000000087 0.000000395 45 1 -0.000000072 -0.000000137 0.000000228 46 1 0.000000195 0.000000320 -0.000000434 47 1 0.000000192 0.000000254 -0.000000570 48 1 0.000000265 0.000000521 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001190 RMS 0.000000452 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 0.000000040 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 40 DE= -3.14D-11 DEPred=-1.01D-11 R= 3.10D+00 Trust test= 3.10D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00210 0.00313 0.00328 0.00399 0.00762 Eigenvalues --- 0.00955 0.01042 0.01165 0.01426 0.01636 Eigenvalues --- 0.01804 0.01896 0.02049 0.02078 0.02078 Eigenvalues --- 0.02139 0.02151 0.02176 0.02185 0.02193 Eigenvalues --- 0.02203 0.02211 0.02220 0.02235 0.02240 Eigenvalues --- 0.02248 0.02263 0.02269 0.02294 0.02417 Eigenvalues --- 0.02424 0.02499 0.03144 0.04600 0.04710 Eigenvalues --- 0.04874 0.05044 0.05456 0.05546 0.05599 Eigenvalues --- 0.05663 0.05852 0.06043 0.06683 0.07272 Eigenvalues --- 0.07361 0.08479 0.08817 0.09743 0.12702 Eigenvalues --- 0.15137 0.15293 0.15728 0.15897 0.15949 Eigenvalues --- 0.15983 0.16000 0.16002 0.16007 0.16010 Eigenvalues --- 0.16023 0.16050 0.16144 0.16866 0.18402 Eigenvalues --- 0.19031 0.19493 0.20737 0.21757 0.22117 Eigenvalues --- 0.22229 0.22826 0.22968 0.23427 0.23837 Eigenvalues --- 0.24046 0.24496 0.24674 0.24945 0.24980 Eigenvalues --- 0.25038 0.25308 0.25637 0.25760 0.26862 Eigenvalues --- 0.27253 0.28025 0.29417 0.29935 0.30699 Eigenvalues --- 0.32533 0.33573 0.34421 0.34452 0.34536 Eigenvalues --- 0.34577 0.34687 0.34804 0.34910 0.35334 Eigenvalues --- 0.35420 0.35458 0.35462 0.35492 0.35499 Eigenvalues --- 0.35695 0.35886 0.35974 0.36573 0.37033 Eigenvalues --- 0.39541 0.40571 0.41337 0.41883 0.42412 Eigenvalues --- 0.42971 0.43898 0.45499 0.45770 0.46680 Eigenvalues --- 0.46705 0.46925 0.47109 0.47497 0.47716 Eigenvalues --- 0.48041 0.48224 0.49395 0.51161 0.52264 Eigenvalues --- 0.52996 0.54166 0.54358 0.56450 0.59531 Eigenvalues --- 0.63627 0.68027 1.26570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.68820446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10434316D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 -0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 -0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 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0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 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 0.000020 0.000004 NO Predicted change in Energy=-9.262382D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974690 6.690762 2 9 0 -2.005713 10.809890 2.800684 3 9 0 2.376880 9.376341 -0.045206 4 8 0 1.082202 8.429158 4.468246 5 7 0 1.113726 11.197463 5.094418 6 7 0 2.110725 10.925703 5.960580 7 7 0 2.709680 12.600559 4.564307 8 7 0 -0.487485 7.381429 6.489831 9 7 0 3.762028 4.214170 11.976207 10 6 0 3.041271 11.791810 5.602534 11 6 0 1.488468 12.192830 4.270739 12 6 0 -0.111225 10.433396 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351088 8.339121 4.375555 15 6 0 -1.359640 7.114141 3.454090 16 6 0 -1.472872 7.892053 5.805473 17 6 0 -2.183146 7.278341 8.048180 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979139 4.695373 11.264640 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114191 6.366090 10.060063 22 6 0 0.815953 5.792533 10.910347 23 6 0 2.015211 5.286093 10.390443 24 6 0 2.268739 5.363326 9.014989 25 6 0 1.329046 5.936215 8.173048 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179769 9.297354 1.971190 28 6 0 1.290966 9.730390 0.659123 29 6 0 0.322971 10.513902 0.051132 30 6 0 -0.795761 10.871925 0.795767 31 6 0 -0.904815 10.438427 2.106543 32 1 0 3.992240 11.844985 6.115389 33 1 0 0.847759 12.585374 3.493319 34 1 0 0.913497 7.994715 5.326202 35 1 0 -2.211901 8.970715 4.138448 36 1 0 -2.733202 7.070675 8.954774 37 1 0 -1.027600 6.774979 10.479588 38 1 0 0.624863 5.741245 11.976800 39 1 0 3.197450 4.972057 8.613622 40 1 0 1.520222 5.990337 7.107175 41 1 0 1.956270 8.687225 2.415417 42 1 0 0.444782 10.833871 -0.977527 43 1 0 -1.585663 11.482755 0.372735 44 1 0 -0.939444 11.086313 4.830999 45 1 0 -0.257530 10.108591 6.143625 46 1 0 -0.475117 6.499511 3.636288 47 1 0 -2.250846 6.507581 3.634409 48 1 0 -1.360420 7.421574 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907971 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436664 3.891314 5.597122 2.838415 0.000000 6 N 5.915076 5.190705 6.208125 3.085071 1.348369 7 N 7.622599 5.343388 5.635064 4.478672 2.190152 8 N 2.553890 5.260149 7.408844 2.765585 4.367284 9 N 9.343900 12.687024 13.156025 9.017597 10.155733 10 C 7.197944 5.855474 6.178419 4.053639 2.080111 11 C 6.593035 4.035206 5.229652 3.790685 1.345227 12 C 4.083234 3.012064 5.822690 2.419818 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875091 2.436718 3.842160 15 C 3.713293 3.808269 5.596803 2.953028 5.047943 16 C 1.735557 4.222138 7.159200 2.933438 4.256974 17 C 1.713547 6.327681 9.523568 4.980241 5.912156 18 C 2.541054 6.343760 8.777349 4.077289 5.328707 19 C 8.184604 11.570420 12.255072 7.983137 9.155794 20 C 3.980310 7.628431 9.477667 4.755231 6.038313 21 C 4.696554 8.719162 10.834366 6.079146 7.036162 22 C 6.070422 9.944964 11.632038 6.965870 7.945248 23 C 6.760363 10.211984 11.214442 6.769179 7.987794 24 C 6.292556 9.303418 9.909749 5.610710 7.123348 25 C 4.977692 7.983459 8.970625 4.472275 6.099594 26 C 5.258510 2.373359 3.623314 2.355569 3.015539 27 C 6.417899 3.622585 2.346308 2.645482 3.656410 28 C 7.586999 4.076726 1.341878 4.030659 4.674993 29 C 7.831497 3.615303 2.349865 4.943024 5.150465 30 C 6.916898 2.342547 3.606890 4.793846 4.714924 31 C 5.596671 1.353438 4.065411 3.682803 3.684840 32 H 7.980651 6.930666 6.830557 4.780091 3.122100 33 H 6.782829 3.431383 5.015701 4.275462 2.135545 34 H 4.110054 4.777577 5.736061 0.976365 3.217361 35 H 2.840965 2.283570 6.222893 3.354574 4.114861 36 H 2.448668 7.237666 10.603239 6.044147 6.836050 37 H 4.420603 8.729421 11.363488 6.582082 7.289972 38 H 6.768008 10.807970 12.681171 7.988267 8.796390 39 H 7.118213 9.743893 9.749172 5.797410 7.448650 40 H 4.920741 7.362484 7.959613 3.619897 5.597373 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865274 4.503374 2.593573 5.987102 6.119494 43 H 7.356770 2.554236 4.507039 5.763260 5.446318 44 H 4.151771 2.309874 6.139982 3.358440 2.072981 45 H 3.489195 3.837085 6.765939 2.724384 2.041279 46 H 4.206825 4.649766 5.473887 2.615518 5.169267 47 H 3.464303 4.389197 6.571545 3.936617 5.953736 48 H 4.608590 3.471784 4.877945 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426363 6.416294 0.000000 9 N 9.162928 11.241674 7.628251 0.000000 10 C 1.320702 1.357182 5.717594 9.927932 0.000000 11 C 2.201903 1.320524 5.654940 11.322647 2.084633 12 C 2.428929 3.599160 3.369686 10.039902 3.467600 13 C 3.296759 4.404940 2.968398 10.008630 4.285968 14 C 4.602919 5.889424 2.476519 10.046346 5.720084 15 C 5.731835 6.920457 3.169830 10.357016 6.772327 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008216 8.025156 2.305287 7.756522 7.324420 18 C 5.221104 7.349925 1.377438 6.859216 6.524973 19 C 8.228257 10.366245 6.483145 1.162239 9.078696 20 C 5.608516 7.846395 2.461030 5.390397 6.827362 21 C 6.522736 8.777596 3.730525 4.829850 7.698373 22 C 7.247487 9.497771 4.874885 3.508083 8.313618 23 C 7.172030 9.376970 5.086128 2.591339 8.142557 24 C 6.347789 8.507676 4.248050 3.509883 7.318953 25 C 5.513713 7.703418 2.867341 4.832066 6.620215 26 C 4.032521 4.368328 4.425231 11.345273 4.659877 27 C 4.408337 4.469457 5.183496 11.515520 4.782694 28 C 5.496019 5.049860 6.532815 12.830090 5.634743 29 C 6.187667 5.515366 7.205975 13.918375 6.311915 30 C 5.926706 5.429381 6.685878 13.787725 6.218843 31 C 4.917776 4.876474 5.360282 12.567063 5.442903 32 H 2.099795 2.149816 6.334941 9.624527 1.081753 33 H 3.230629 2.148021 6.151667 12.269042 3.144841 34 H 3.229007 5.002055 1.921693 8.162672 4.361389 35 H 5.082051 6.130178 3.320910 10.942715 6.139865 36 H 6.876778 8.915200 3.348994 7.712113 8.177480 37 H 6.891954 9.104680 4.071568 5.633663 8.093823 38 H 8.079684 10.312212 5.833897 3.489092 9.114803 39 H 6.607988 8.650371 4.888181 3.492866 7.456546 40 H 5.101099 7.181645 2.519353 5.646940 6.183415 41 H 4.195572 4.527642 4.927260 10.708767 4.579672 42 H 7.135904 6.242025 8.279487 14.920582 7.138390 43 H 6.722916 6.104812 7.446189 14.699343 6.989623 44 H 3.256576 3.959820 4.084380 10.971973 4.115712 45 H 2.511934 4.184314 2.758650 9.215208 3.742739 46 H 5.628508 6.944562 2.986744 9.629664 6.651281 47 H 6.629795 7.911758 3.467923 10.535653 7.733246 48 H 6.080014 6.931679 4.176795 11.319270 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788021 2.542724 1.564091 0.000000 15 C 5.879772 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204306 4.782154 4.813015 3.912256 4.670202 18 C 6.661860 4.379522 4.266506 3.668016 4.343729 19 C 10.360918 8.962785 8.925030 8.915562 9.256356 20 C 7.374859 5.359819 5.279502 4.930517 5.474340 21 C 8.368733 6.405259 6.525921 6.142995 6.763845 22 C 9.246647 7.484605 7.592210 7.340619 7.878808 23 C 9.242903 7.673299 7.625208 7.538688 7.927444 24 C 8.352178 6.826711 6.592809 6.594152 6.866883 25 C 7.375545 5.627581 5.337017 5.232401 5.557436 26 C 3.298164 2.514032 1.523566 2.534569 2.995632 27 C 3.710391 3.580683 2.532167 3.620003 3.662515 28 C 4.375659 4.720968 3.806714 4.767384 4.656427 29 C 4.688525 5.079993 4.350247 5.121795 5.096046 30 C 4.363246 4.392022 3.848214 4.420223 4.637411 31 C 3.672803 3.108368 2.562049 3.123246 3.615747 32 H 3.129314 4.453988 5.212208 6.623387 7.622730 33 H 1.081194 2.858399 3.576230 4.862503 5.899876 34 H 4.366780 2.653892 1.922023 2.480058 3.073656 35 H 4.908387 2.738590 2.167764 1.093678 2.154428 36 H 8.123987 5.740242 5.872315 4.948580 5.669752 37 H 8.615888 6.560174 6.818618 6.309548 7.041513 38 H 10.087227 8.347756 8.555192 8.272380 8.857747 39 H 8.597722 7.282558 6.933636 7.070186 7.209464 40 H 6.820359 5.136490 4.617549 4.606837 4.785558 41 H 3.993786 3.820294 2.723204 3.860302 3.814275 42 H 5.520901 6.127853 5.434079 6.172877 6.060656 43 H 5.014870 5.072944 4.697425 5.095099 5.350759 44 H 2.726359 1.091399 2.187958 2.814950 4.224996 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055748 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290041 6.760421 27 C 4.869611 7.232941 6.550392 10.525406 7.367875 28 C 6.123986 8.525267 7.902970 11.860789 8.747642 29 C 6.573552 8.983444 8.548522 12.909425 9.544151 30 C 5.868157 8.211954 7.959616 12.727802 9.090936 31 C 4.526455 6.850061 6.606926 11.486449 7.762236 32 H 6.751975 7.919931 7.032496 8.868940 7.123442 33 H 5.723517 7.622188 7.212804 11.277779 8.073478 34 H 2.436185 4.184681 3.169492 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887105 7.130761 6.272194 9.761654 6.903002 42 H 7.638113 10.050432 9.625273 13.927482 10.614802 43 H 6.513102 8.771918 8.661001 13.621290 9.867023 44 H 3.381929 5.137869 5.005716 9.878823 6.125897 45 H 2.550381 3.917352 3.530032 8.124269 4.475609 46 H 2.764064 4.794657 4.184801 8.566128 5.079881 47 H 2.689893 4.481075 4.392493 9.426413 5.577317 48 H 3.434239 5.704169 5.400073 10.234686 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033777 9.075260 9.029448 7.920553 6.709400 27 C 8.700374 9.608573 9.363333 8.141102 7.055677 28 C 10.083187 10.991813 10.722635 9.478808 8.417617 29 C 10.843162 11.851452 11.708758 10.519752 9.377256 30 C 10.324449 11.432523 11.452549 10.358158 9.126900 31 C 8.970367 10.102096 10.183128 9.140827 7.877977 32 H 7.901995 8.349407 8.074887 7.306849 6.800009 33 H 9.095436 10.057634 10.110033 9.201413 8.145109 34 H 5.110577 6.003482 5.847816 4.729487 3.537603 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253187 9.046735 8.670191 7.395965 6.411847 42 H 11.920650 12.917988 12.746561 11.537073 10.416428 43 H 11.053949 12.214240 12.317442 11.269089 10.005224 44 H 7.092577 8.250091 8.560371 7.781439 6.545139 45 H 5.418980 6.519384 6.815960 6.094613 4.903519 46 H 6.435289 7.421497 7.300187 6.144110 4.914722 47 H 6.773060 7.928167 8.083024 7.119453 5.808728 48 H 7.826869 8.928789 8.928321 7.816194 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632362 5.619145 6.445093 7.211832 7.222892 33 H 3.133941 3.638432 4.047226 4.051549 3.593585 34 H 3.193906 3.608861 4.993664 5.875490 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596137 10.023516 9.207203 37 H 8.337194 9.144818 10.514359 11.160479 10.517371 38 H 10.054505 10.633253 12.018602 12.848773 12.383761 39 H 8.143522 8.179312 9.463112 10.596741 10.577005 40 H 5.888131 6.118057 7.457743 8.466628 8.308282 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652278 4.735097 5.441106 5.223923 47 H 4.005067 4.724220 5.637665 5.959448 5.405799 48 H 2.663180 3.187431 3.925585 4.235472 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483085 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432177 4.992599 4.943473 0.000000 35 H 2.826887 7.117660 4.779484 3.483023 0.000000 36 H 7.847486 8.722827 8.547671 5.226739 5.203740 37 H 9.140231 8.363611 9.278233 5.640302 6.814242 38 H 11.037455 9.107744 10.902350 7.027937 8.939602 39 H 9.436730 7.355950 9.471069 5.015978 8.079451 40 H 7.118471 6.432061 7.550276 2.749093 5.623588 41 H 3.368667 5.273179 4.193595 3.168535 4.519165 42 H 3.389583 7.994765 4.818571 6.929466 6.058259 43 H 2.135477 8.013880 4.107963 6.553553 4.569804 44 H 2.800646 5.152354 2.688990 3.638213 2.564084 45 H 4.101926 4.590905 3.792128 2.551069 3.022426 46 H 4.247331 7.394411 6.229621 2.649471 3.061933 47 H 4.426932 8.580167 6.823550 3.884173 2.514479 48 H 3.065671 7.872802 5.720516 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306853 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300255 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808577 10.093141 7.332173 5.429175 42 H 11.086561 12.243692 13.920555 11.572735 9.485715 43 H 9.717751 11.163470 13.134142 11.540346 9.228535 44 H 6.028967 7.106471 9.059762 8.294954 6.099173 45 H 4.822909 5.523274 7.340182 6.664965 4.587902 46 H 5.806158 6.871090 8.446838 6.371399 4.035801 47 H 5.371781 6.958758 8.857340 7.538855 5.152533 48 H 6.700822 8.106800 9.918426 8.081797 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562974 7.192362 6.079098 1.773114 0.000000 46 H 3.491170 6.396888 6.059440 4.762529 4.399948 47 H 4.892506 6.874092 5.986095 4.910844 4.820451 48 H 3.549987 5.132953 4.547081 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9919005495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000013 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2776 383. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000032 -0.000000313 -0.000000290 2 9 0.000000140 0.000000404 0.000000269 3 9 0.000000371 0.000001073 0.000000323 4 8 0.000000103 0.000000173 -0.000000042 5 7 -0.000000154 0.000000018 0.000000370 6 7 -0.000000007 -0.000000033 0.000000853 7 7 -0.000000240 0.000000128 0.000000984 8 7 -0.000000019 -0.000000184 -0.000000350 9 7 -0.000000367 -0.000001095 -0.000000510 10 6 -0.000000033 0.000000064 0.000000574 11 6 0.000000143 0.000000493 0.000000817 12 6 0.000000004 -0.000000056 0.000000249 13 6 0.000000131 0.000000202 0.000000169 14 6 0.000000145 0.000000125 -0.000000148 15 6 0.000000165 0.000000303 -0.000000372 16 6 -0.000000075 -0.000000115 -0.000000340 17 6 -0.000000193 -0.000000504 -0.000000496 18 6 -0.000000232 -0.000000519 -0.000000142 19 6 -0.000000448 -0.000000922 -0.000000622 20 6 -0.000000175 -0.000000568 -0.000000377 21 6 -0.000000291 -0.000000851 -0.000000427 22 6 -0.000000217 -0.000001007 -0.000000519 23 6 -0.000000264 -0.000000868 -0.000000374 24 6 -0.000000239 -0.000000597 -0.000000370 25 6 -0.000000052 -0.000000515 -0.000000374 26 6 0.000000165 0.000000515 0.000000166 27 6 0.000000305 0.000000638 0.000000169 28 6 0.000000323 0.000000913 0.000000254 29 6 0.000000373 0.000000989 0.000000364 30 6 0.000000311 0.000000803 0.000000344 31 6 0.000000136 0.000000620 0.000000199 32 1 -0.000000174 -0.000000035 0.000000882 33 1 0.000000034 0.000000360 0.000000814 34 1 -0.000000019 0.000000054 0.000000015 35 1 0.000000090 0.000000206 -0.000000124 36 1 -0.000000188 -0.000000735 -0.000000496 37 1 -0.000000330 -0.000000922 -0.000000425 38 1 -0.000000416 -0.000001158 -0.000000497 39 1 -0.000000161 -0.000000507 -0.000000429 40 1 -0.000000070 -0.000000283 -0.000000399 41 1 0.000000217 0.000000612 0.000000166 42 1 0.000000430 0.000001169 0.000000441 43 1 0.000000299 0.000000867 0.000000404 44 1 -0.000000038 0.000000094 0.000000326 45 1 -0.000000132 -0.000000126 0.000000307 46 1 0.000000210 0.000000317 -0.000000430 47 1 0.000000198 0.000000260 -0.000000568 48 1 0.000000270 0.000000511 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001169 RMS 0.000000454 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 0.000000047 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 41 DE= 3.68D-11 DEPred=-9.26D-12 R=-3.98D+00 Trust test=-3.98D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00214 0.00303 0.00329 0.00425 0.00774 Eigenvalues --- 0.00963 0.01046 0.01136 0.01416 0.01636 Eigenvalues --- 0.01804 0.01896 0.02047 0.02078 0.02078 Eigenvalues --- 0.02139 0.02152 0.02176 0.02185 0.02193 Eigenvalues --- 0.02203 0.02210 0.02220 0.02235 0.02241 Eigenvalues --- 0.02248 0.02263 0.02269 0.02295 0.02422 Eigenvalues --- 0.02426 0.02499 0.03144 0.04605 0.04720 Eigenvalues --- 0.04864 0.05043 0.05461 0.05562 0.05600 Eigenvalues --- 0.05716 0.05965 0.06036 0.06693 0.07209 Eigenvalues --- 0.07393 0.08475 0.08797 0.09746 0.12687 Eigenvalues --- 0.15121 0.15281 0.15760 0.15884 0.15943 Eigenvalues --- 0.15977 0.16001 0.16002 0.16007 0.16011 Eigenvalues --- 0.16024 0.16048 0.16141 0.16862 0.18465 Eigenvalues --- 0.18992 0.19435 0.20642 0.21780 0.22112 Eigenvalues --- 0.22327 0.22883 0.22969 0.23432 0.23835 Eigenvalues --- 0.24059 0.24484 0.24668 0.24942 0.24982 Eigenvalues --- 0.25040 0.25297 0.25644 0.25751 0.26818 Eigenvalues --- 0.27231 0.28046 0.29418 0.29933 0.30647 Eigenvalues --- 0.32545 0.33587 0.34427 0.34453 0.34536 Eigenvalues --- 0.34574 0.34696 0.34803 0.34902 0.35335 Eigenvalues --- 0.35419 0.35458 0.35462 0.35494 0.35499 Eigenvalues --- 0.35694 0.35885 0.35975 0.36578 0.37015 Eigenvalues --- 0.39557 0.40556 0.41278 0.41852 0.42416 Eigenvalues --- 0.42920 0.43877 0.45479 0.45799 0.46676 Eigenvalues --- 0.46744 0.46952 0.47060 0.47502 0.47696 Eigenvalues --- 0.48044 0.48230 0.49245 0.51193 0.52345 Eigenvalues --- 0.52733 0.54091 0.54359 0.56459 0.59496 Eigenvalues --- 0.63446 0.68019 1.26547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.94250601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14416865D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.287488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963367 7.974698 6.690762 2 9 0 -2.005712 10.809882 2.800685 3 9 0 2.376890 9.376355 -0.045202 4 8 0 1.082207 8.429155 4.468246 5 7 0 1.113719 11.197467 5.094415 6 7 0 2.110732 10.925705 5.960561 7 7 0 2.709650 12.600591 4.564308 8 7 0 -0.487482 7.381421 6.489829 9 7 0 3.762016 4.214150 11.976209 10 6 0 3.041264 11.791828 5.602517 11 6 0 1.488440 12.192854 4.270748 12 6 0 -0.111225 10.433390 5.111897 13 6 0 -0.056024 9.193825 4.178893 14 6 0 -1.351082 8.339113 4.375552 15 6 0 -1.359629 7.114133 3.454089 16 6 0 -1.472868 7.892048 5.805470 17 6 0 -2.183141 7.278350 8.048182 18 6 0 -0.863336 7.033939 7.768628 19 6 0 2.979130 4.695358 11.264642 20 6 0 0.124100 6.441113 8.680367 21 6 0 -0.114177 6.366121 10.060068 22 6 0 0.815965 5.792560 10.910353 23 6 0 2.015205 5.286082 10.390445 24 6 0 2.268718 5.363281 9.014986 25 6 0 1.329029 5.936176 8.173045 26 6 0 0.063088 9.648903 2.729765 27 6 0 1.179777 9.297359 1.971191 28 6 0 1.290973 9.730398 0.659125 29 6 0 0.322976 10.513908 0.051135 30 6 0 -0.795758 10.871925 0.795770 31 6 0 -0.904812 10.438424 2.106544 32 1 0 3.992238 11.845005 6.115361 33 1 0 0.847716 12.585402 3.493343 34 1 0 0.913503 7.994712 5.326201 35 1 0 -2.211896 8.970706 4.138442 36 1 0 -2.733196 7.070689 8.954778 37 1 0 -1.027571 6.775042 10.479595 38 1 0 0.624887 5.741299 11.976809 39 1 0 3.197416 4.971983 8.613617 40 1 0 1.520194 5.990272 7.107168 41 1 0 1.956279 8.687232 2.415418 42 1 0 0.444787 10.833879 -0.977523 43 1 0 -1.585662 11.482753 0.372738 44 1 0 -0.939450 11.086301 4.831003 45 1 0 -0.257526 10.108583 6.143626 46 1 0 -0.475106 6.499504 3.636290 47 1 0 -2.250835 6.507572 3.634405 48 1 0 -1.360406 7.421564 2.405470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907960 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638187 4.240739 4.790053 0.000000 5 N 5.436653 3.891307 5.597117 2.838421 0.000000 6 N 5.915076 5.190698 6.208101 3.085066 1.348369 7 N 7.622586 5.343374 5.635070 4.478692 2.190152 8 N 2.553891 5.260148 7.408848 2.765587 4.367292 9 N 9.343899 12.687025 13.156035 9.017602 10.155751 10 C 7.197941 5.855463 6.178401 4.053646 2.080111 11 C 6.593018 4.035194 5.229669 3.790707 1.345227 12 C 4.083221 3.012063 5.822689 2.419819 1.443817 13 C 4.030930 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875093 2.436718 3.842160 15 C 3.713300 3.808270 5.596808 2.953026 5.047944 16 C 1.735557 4.222134 7.159202 2.933439 4.256974 17 C 1.713547 6.327672 9.523570 4.980241 5.912149 18 C 2.541053 6.343755 8.777353 4.077290 5.328708 19 C 8.184603 11.570420 12.255081 7.983142 9.155811 20 C 3.980310 7.628427 9.477672 4.755233 6.038320 21 C 4.696555 8.719149 10.834362 6.079138 7.036145 22 C 6.070423 9.944953 11.632036 6.965864 7.945238 23 C 6.760362 10.211983 11.214450 6.769183 7.987808 24 C 6.292554 9.303427 9.909767 5.610726 7.123386 25 C 4.977690 7.983468 8.970643 4.472293 6.099632 26 C 5.258506 2.373359 3.623314 2.355569 3.015535 27 C 6.417898 3.622585 2.346308 2.645483 3.656406 28 C 7.586998 4.076726 1.341878 4.030660 4.674988 29 C 7.831493 3.615303 2.349865 4.943025 5.150457 30 C 6.916891 2.342547 3.606890 4.793846 4.714916 31 C 5.596664 1.353438 4.065411 3.682803 3.684832 32 H 7.980652 6.930654 6.830529 4.780094 3.122100 33 H 6.782804 3.431370 5.015741 4.275490 2.135545 34 H 4.110055 4.777576 5.736063 0.976365 3.217368 35 H 2.840964 2.283566 6.222892 3.354573 4.114859 36 H 2.448669 7.237656 10.603241 6.044146 6.836041 37 H 4.420605 8.729396 11.363474 6.582065 7.289934 38 H 6.768009 10.807953 12.681164 7.988256 8.796367 39 H 7.118211 9.743911 9.749201 5.797435 7.448707 40 H 4.920738 7.362503 7.959642 3.619930 5.597435 41 H 6.556614 4.511258 2.589683 2.246043 3.766725 42 H 8.865270 4.503374 2.593573 5.987103 6.119486 43 H 7.356761 2.554236 4.507039 5.763260 5.446309 44 H 4.151749 2.309872 6.139984 3.358440 2.072980 45 H 3.489183 3.837086 6.765937 2.724383 2.041280 46 H 4.206832 4.649769 5.473896 2.615517 5.169270 47 H 3.464315 4.389197 6.571550 3.936616 5.953736 48 H 4.608597 3.471788 4.877949 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426375 6.416310 0.000000 9 N 9.162954 11.241714 7.628250 0.000000 10 C 1.320702 1.357182 5.717610 9.927972 0.000000 11 C 2.201903 1.320524 5.654951 11.322675 2.084632 12 C 2.428930 3.599160 3.369686 10.039906 3.467600 13 C 3.296753 4.404947 2.968399 10.008633 4.285967 14 C 4.602919 5.889428 2.476519 10.046346 5.720085 15 C 5.731831 6.920466 3.169827 10.357011 6.772328 16 C 4.697800 6.419059 1.303868 8.888698 5.968824 17 C 6.008221 8.025151 2.305287 7.756520 7.324423 18 C 5.221114 7.349933 1.377438 6.859215 6.524986 19 C 8.228282 10.366282 6.483145 1.162239 9.078734 20 C 5.608531 7.846412 2.461030 5.390396 6.827383 21 C 6.522728 8.777584 3.730522 4.829849 7.698367 22 C 7.247485 9.497769 4.874883 3.508082 8.313621 23 C 7.172053 9.377002 5.086127 2.591339 8.142590 24 C 6.347837 8.507739 4.248053 3.509883 7.319016 25 C 5.513760 7.703475 2.867344 4.832066 6.620274 26 C 4.032507 4.368330 4.425233 11.345278 4.659867 27 C 4.408317 4.469464 5.183499 11.515527 4.782681 28 C 5.495997 5.049862 6.532818 12.830099 5.634726 29 C 6.187646 5.515360 7.205977 13.918381 6.311895 30 C 5.926689 5.429370 6.685878 13.787730 6.218825 31 C 4.917763 4.876465 5.360282 12.567066 5.442889 32 H 2.099795 2.149816 6.334959 9.624577 1.081753 33 H 3.230629 2.148021 6.151675 12.269067 3.144841 34 H 3.229008 5.002075 1.921696 8.162676 4.361400 35 H 5.082052 6.130175 3.320911 10.942716 6.139864 36 H 6.876782 8.915191 3.348994 7.712110 8.177481 37 H 6.891924 9.104640 4.071563 5.633663 8.093791 38 H 8.079669 10.312192 5.833894 3.489092 9.114789 39 H 6.608056 8.650462 4.888184 3.492865 7.456635 40 H 5.101171 7.181731 2.519358 5.646940 6.183501 41 H 4.195552 4.527657 4.927265 10.708776 4.579663 42 H 7.135883 6.242017 8.279489 14.920590 7.138368 43 H 6.722901 6.104796 7.446188 14.699346 6.989604 44 H 3.256579 3.959815 4.084375 10.971974 4.115712 45 H 2.511941 4.184314 2.758650 9.215209 3.742743 46 H 5.628503 6.944577 2.986740 9.629657 6.651286 47 H 6.629794 7.911765 3.467920 10.535647 7.733249 48 H 6.080006 6.931685 4.176792 11.319265 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374608 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879781 3.914627 2.559267 1.532888 0.000000 16 C 5.442577 2.965389 2.519489 1.503118 2.479308 17 C 7.204294 4.782143 4.813011 3.912257 4.670207 18 C 6.661862 4.379516 4.266504 3.668016 4.343730 19 C 10.360943 8.962788 8.925032 8.915561 9.256351 20 C 7.374868 5.359817 5.279502 4.930517 5.474339 21 C 8.368716 6.405238 6.525911 6.142992 6.763848 22 C 9.246638 7.484589 7.592201 7.340616 7.878810 23 C 9.242925 7.673301 7.625210 7.538688 7.927440 24 C 8.352227 6.826730 6.592821 6.594155 6.866875 25 C 7.375591 5.627601 5.337031 5.232404 5.557428 26 C 3.298172 2.514032 1.523567 2.534569 2.995635 27 C 3.710408 3.580682 2.532167 3.620005 3.662519 28 C 4.375671 4.720967 3.806715 4.767385 4.656432 29 C 4.688529 5.079993 4.350247 5.121796 5.096050 30 C 4.363243 4.392021 3.848214 4.420222 4.637414 31 C 3.672800 3.108368 2.562049 3.123245 3.615749 32 H 3.129313 4.453988 5.212206 6.623388 7.622729 33 H 1.081194 2.858398 3.576244 4.862507 5.899890 34 H 4.366798 2.653892 1.922022 2.480058 3.073655 35 H 4.908383 2.738590 2.167764 1.093678 2.154428 36 H 8.123971 5.740229 5.872311 4.948580 5.669758 37 H 8.615844 6.560136 6.818597 6.309542 7.041519 38 H 10.087202 8.347730 8.555178 8.272376 8.857751 39 H 8.597795 7.282590 6.933657 7.070190 7.209452 40 H 6.820433 5.136529 4.617576 4.606843 4.785544 41 H 3.993809 3.820293 2.723205 3.860304 3.814279 42 H 5.520904 6.127852 5.434079 6.172877 6.060661 43 H 5.014861 5.072943 4.697424 5.095097 5.350762 44 H 2.726351 1.091399 2.187957 2.814945 4.224993 45 H 3.301553 1.091499 2.176595 2.730013 4.173126 46 H 6.055764 4.217260 2.780182 2.167488 1.092404 47 H 6.834438 4.708817 3.511356 2.171037 1.093014 48 H 5.861773 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608063 5.696983 0.000000 20 C 3.594517 2.534558 1.468925 4.228159 0.000000 21 C 4.719756 3.026625 2.501583 3.716314 1.402132 22 C 5.975486 4.403888 3.772467 2.451255 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157099 3.761962 2.484975 3.717585 1.401496 26 C 3.860785 6.241044 5.752081 10.290045 6.760422 27 C 4.869612 7.232941 6.550394 10.525413 7.367879 28 C 6.123987 8.525267 7.902972 11.860796 8.747646 29 C 6.573552 8.983442 8.548522 12.909431 9.544153 30 C 5.868155 8.211949 7.959614 12.727806 9.090935 31 C 4.526453 6.850055 6.606923 11.486451 7.762235 32 H 6.751984 7.919940 7.032514 8.868987 7.123468 33 H 5.723515 7.622169 7.212801 11.277801 8.073483 34 H 2.436187 4.184682 3.169494 7.100537 3.779849 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214651 6.603661 2.938675 37 H 4.826328 2.738692 2.728249 4.582033 2.162193 38 H 6.863798 5.067708 4.646990 2.672758 3.406914 39 H 6.182558 5.881279 4.631995 2.674342 3.407062 40 H 3.777511 4.032287 2.684769 4.592372 2.151113 41 H 4.887108 7.130763 6.272198 9.761662 6.903008 42 H 7.638113 10.050430 9.625274 13.927489 10.614804 43 H 6.513099 8.771911 8.660998 13.621293 9.867021 44 H 3.381919 5.137850 5.005704 9.878823 6.125889 45 H 2.550380 3.917340 3.530025 8.124269 4.475604 46 H 2.764064 4.794661 4.184801 8.566121 5.079878 47 H 2.689894 4.481084 4.392495 9.426408 5.577317 48 H 3.434240 5.704174 5.400073 10.234681 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033767 9.075253 9.029451 7.920566 6.709415 27 C 8.700368 9.608569 9.363339 8.141119 7.055694 28 C 10.083180 10.991809 10.722642 9.478825 8.417634 29 C 10.843154 11.851446 11.708763 10.519767 9.377270 30 C 10.324439 11.432515 11.452552 10.358171 9.126912 31 C 8.970356 10.102088 10.183130 9.140839 7.877989 32 H 7.901995 8.349416 8.074929 7.306921 6.800074 33 H 9.095414 10.057621 10.110050 9.201458 8.145151 34 H 5.110570 6.003477 5.847819 4.729501 3.537620 35 H 6.800730 8.070150 8.398355 7.541227 6.166404 36 H 2.928710 4.249051 5.271932 5.285643 4.289510 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253182 9.046732 8.670199 7.395984 6.411866 42 H 11.920642 12.917982 12.746567 11.537089 10.416442 43 H 11.053938 12.214231 12.317444 11.269101 10.005235 44 H 7.092552 8.250071 8.560369 7.781454 6.545154 45 H 5.418956 6.519365 6.815959 6.094630 4.903538 46 H 6.435292 7.421497 7.300181 6.144099 4.914711 47 H 6.773069 7.928173 8.083020 7.119439 5.808715 48 H 7.826871 8.928789 8.928317 7.816187 6.534857 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632348 5.619127 6.445068 7.211806 7.222869 33 H 3.133963 3.638467 4.047260 4.051573 3.593594 34 H 3.193906 3.608862 4.993665 5.875491 5.632471 35 H 2.760412 4.038208 4.995285 5.051053 4.097992 36 H 7.295011 8.309026 9.596137 10.023513 9.207197 37 H 8.337175 9.144802 10.514343 11.160461 10.517351 38 H 10.054492 10.633243 12.018592 12.848761 12.383748 39 H 8.143544 8.179338 9.463138 10.596766 10.577027 40 H 5.888158 6.118086 7.457771 8.466654 8.308304 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736128 3.983712 4.921161 4.976795 4.043477 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321168 3.652285 4.735106 5.441114 5.223930 47 H 4.005069 4.724224 5.637669 5.959451 5.405801 48 H 2.663182 3.187434 3.925589 4.235477 3.849020 31 32 33 34 35 31 C 0.000000 32 H 6.483069 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432176 4.992608 4.943494 0.000000 35 H 2.826884 7.117660 4.779478 3.483023 0.000000 36 H 7.847480 8.722835 8.547647 5.226739 5.203740 37 H 9.140209 8.363584 9.278184 5.640287 6.814234 38 H 11.037441 9.107736 10.902321 7.027927 8.939598 39 H 9.436750 7.356049 9.471138 5.016000 8.079457 40 H 7.118493 6.432152 7.550344 2.749127 5.623594 41 H 3.368667 5.273162 4.193634 3.168537 4.519165 42 H 3.389583 7.994736 4.818593 6.929466 6.058257 43 H 2.135477 8.013858 4.107961 6.553552 4.569800 44 H 2.800646 5.152355 2.688977 3.638211 2.564079 45 H 4.101927 4.590910 3.792122 2.551067 3.022431 46 H 4.247336 7.394413 6.229643 2.649468 3.061933 47 H 4.426933 8.580169 6.823558 3.884172 2.514478 48 H 3.065675 7.872796 5.720533 3.745641 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306867 0.000000 38 H 4.709212 2.457822 0.000000 39 H 6.300248 4.958166 4.303582 0.000000 40 H 4.761543 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808563 10.093133 7.332201 5.429207 42 H 11.086559 12.243674 13.920544 11.572760 9.485740 43 H 9.717744 11.163448 13.134127 11.540366 9.228555 44 H 6.028946 7.106428 9.059733 8.294982 6.099204 45 H 4.822895 5.523232 7.340153 6.664994 4.587939 46 H 5.806163 6.871096 8.446841 6.371383 4.035781 47 H 5.371791 6.958775 8.857351 7.538834 5.152508 48 H 6.700828 8.106804 9.918428 8.081787 5.696702 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976521 4.522265 0.000000 45 H 4.562972 7.192362 6.079098 1.773114 0.000000 46 H 3.491177 6.396897 6.059445 4.762527 4.399946 47 H 4.892510 6.874096 5.986097 4.910839 4.820452 48 H 3.549988 5.132958 4.547086 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307194 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9915709267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2858 2397. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1398 612. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000092 -0.000000334 -0.000000284 2 9 0.000000155 0.000000423 0.000000196 3 9 0.000000415 0.000001056 0.000000280 4 8 0.000000161 0.000000280 -0.000000192 5 7 -0.000000023 0.000000094 0.000000625 6 7 -0.000000218 0.000000134 0.000000554 7 7 0.000000117 0.000000314 0.000000877 8 7 -0.000000090 -0.000000171 -0.000000332 9 7 -0.000000413 -0.000001064 -0.000000560 10 6 -0.000000105 -0.000000113 0.000000852 11 6 -0.000000204 0.000000053 0.000000804 12 6 0.000000104 0.000000068 0.000000262 13 6 0.000000035 0.000000421 0.000000016 14 6 0.000000083 -0.000000028 -0.000000213 15 6 0.000000204 0.000000357 -0.000000337 16 6 0.000000010 -0.000000144 -0.000000121 17 6 -0.000000168 -0.000000514 -0.000000479 18 6 -0.000000060 -0.000000461 -0.000000358 19 6 -0.000000259 -0.000001025 -0.000000433 20 6 -0.000000172 -0.000000594 -0.000000461 21 6 -0.000000310 -0.000000831 -0.000000476 22 6 -0.000000312 -0.000001015 -0.000000480 23 6 -0.000000301 -0.000000845 -0.000000435 24 6 -0.000000204 -0.000000556 -0.000000439 25 6 -0.000000194 -0.000000437 -0.000000408 26 6 0.000000226 0.000000426 0.000000179 27 6 0.000000216 0.000000652 0.000000254 28 6 0.000000269 0.000000912 0.000000319 29 6 0.000000423 0.000000969 0.000000343 30 6 0.000000255 0.000000823 0.000000395 31 6 0.000000157 0.000000587 0.000000238 32 1 -0.000000111 0.000000006 0.000000886 33 1 0.000000027 0.000000411 0.000000746 34 1 -0.000000011 -0.000000115 0.000000207 35 1 0.000000097 0.000000175 -0.000000104 36 1 -0.000000252 -0.000000744 -0.000000476 37 1 -0.000000354 -0.000000972 -0.000000419 38 1 -0.000000429 -0.000001195 -0.000000485 39 1 -0.000000134 -0.000000472 -0.000000425 40 1 -0.000000040 -0.000000252 -0.000000359 41 1 0.000000213 0.000000601 0.000000155 42 1 0.000000423 0.000001176 0.000000426 43 1 0.000000301 0.000000878 0.000000378 44 1 -0.000000018 0.000000085 0.000000401 45 1 -0.000000065 -0.000000127 0.000000218 46 1 0.000000194 0.000000326 -0.000000436 47 1 0.000000192 0.000000251 -0.000000574 48 1 0.000000266 0.000000522 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001195 RMS 0.000000454 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 0.000000049 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 42 DE= -1.14D-11 DEPred=-1.29D-11 R= 8.83D-01 Trust test= 8.83D-01 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00209 0.00314 0.00329 0.00399 0.00764 Eigenvalues --- 0.00955 0.01044 0.01154 0.01430 0.01637 Eigenvalues --- 0.01804 0.01897 0.02049 0.02078 0.02078 Eigenvalues --- 0.02139 0.02151 0.02176 0.02185 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02235 0.02241 Eigenvalues --- 0.02250 0.02263 0.02269 0.02294 0.02419 Eigenvalues --- 0.02424 0.02499 0.03146 0.04601 0.04715 Eigenvalues --- 0.04876 0.05041 0.05462 0.05545 0.05598 Eigenvalues --- 0.05654 0.05867 0.06046 0.06685 0.07292 Eigenvalues --- 0.07359 0.08481 0.08815 0.09746 0.12702 Eigenvalues --- 0.15144 0.15301 0.15713 0.15903 0.15945 Eigenvalues --- 0.15978 0.16001 0.16002 0.16007 0.16011 Eigenvalues --- 0.16024 0.16050 0.16147 0.16875 0.18440 Eigenvalues --- 0.19041 0.19487 0.20750 0.21777 0.22117 Eigenvalues --- 0.22228 0.22823 0.22975 0.23433 0.23841 Eigenvalues --- 0.24050 0.24503 0.24678 0.24945 0.24982 Eigenvalues --- 0.25041 0.25306 0.25656 0.25757 0.26874 Eigenvalues --- 0.27257 0.28061 0.29422 0.29957 0.30694 Eigenvalues --- 0.32537 0.33591 0.34425 0.34453 0.34537 Eigenvalues --- 0.34580 0.34690 0.34806 0.34921 0.35335 Eigenvalues --- 0.35420 0.35457 0.35462 0.35493 0.35500 Eigenvalues --- 0.35696 0.35887 0.35974 0.36586 0.37035 Eigenvalues --- 0.39544 0.40540 0.41312 0.41858 0.42418 Eigenvalues --- 0.42969 0.43897 0.45497 0.45865 0.46674 Eigenvalues --- 0.46744 0.46934 0.47092 0.47517 0.47723 Eigenvalues --- 0.48047 0.48239 0.49407 0.51164 0.52295 Eigenvalues --- 0.52953 0.54125 0.54362 0.56461 0.59544 Eigenvalues --- 0.63579 0.68031 1.26531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.86383497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09235102D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.250406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974691 6.690762 2 9 0 -2.005713 10.809890 2.800684 3 9 0 2.376880 9.376342 -0.045205 4 8 0 1.082202 8.429158 4.468246 5 7 0 1.113725 11.197463 5.094418 6 7 0 2.110725 10.925704 5.960580 7 7 0 2.709679 12.600560 4.564307 8 7 0 -0.487485 7.381429 6.489831 9 7 0 3.762028 4.214169 11.976206 10 6 0 3.041270 11.791811 5.602534 11 6 0 1.488468 12.192830 4.270738 12 6 0 -0.111225 10.433396 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351087 8.339120 4.375555 15 6 0 -1.359640 7.114141 3.454090 16 6 0 -1.472872 7.892053 5.805473 17 6 0 -2.183146 7.278342 8.048181 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979139 4.695373 11.264639 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114191 6.366090 10.060063 22 6 0 0.815954 5.792533 10.910347 23 6 0 2.015211 5.286092 10.390443 24 6 0 2.268738 5.363325 9.014989 25 6 0 1.329045 5.936215 8.173048 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297354 1.971190 28 6 0 1.290966 9.730390 0.659123 29 6 0 0.322972 10.513902 0.051132 30 6 0 -0.795760 10.871925 0.795767 31 6 0 -0.904815 10.438426 2.106542 32 1 0 3.992239 11.844986 6.115389 33 1 0 0.847759 12.585373 3.493319 34 1 0 0.913497 7.994715 5.326202 35 1 0 -2.211901 8.970715 4.138448 36 1 0 -2.733202 7.070676 8.954775 37 1 0 -1.027600 6.774980 10.479588 38 1 0 0.624864 5.741245 11.976800 39 1 0 3.197450 4.972056 8.613622 40 1 0 1.520222 5.990336 7.107175 41 1 0 1.956270 8.687225 2.415417 42 1 0 0.444782 10.833871 -0.977527 43 1 0 -1.585663 11.482754 0.372735 44 1 0 -0.939445 11.086313 4.830999 45 1 0 -0.257530 10.108591 6.143625 46 1 0 -0.475117 6.499511 3.636288 47 1 0 -2.250846 6.507580 3.634409 48 1 0 -1.360420 7.421573 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436663 3.891314 5.597122 2.838415 0.000000 6 N 5.915075 5.190705 6.208126 3.085071 1.348369 7 N 7.622598 5.343388 5.635063 4.478672 2.190152 8 N 2.553890 5.260149 7.408844 2.765585 4.367284 9 N 9.343900 12.687024 13.156025 9.017597 10.155733 10 C 7.197943 5.855474 6.178419 4.053640 2.080111 11 C 6.593034 4.035206 5.229652 3.790685 1.345227 12 C 4.083234 3.012064 5.822690 2.419818 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875091 2.436718 3.842160 15 C 3.713294 3.808269 5.596803 2.953028 5.047943 16 C 1.735557 4.222138 7.159200 2.933438 4.256974 17 C 1.713547 6.327680 9.523568 4.980241 5.912156 18 C 2.541054 6.343760 8.777349 4.077289 5.328707 19 C 8.184604 11.570420 12.255071 7.983137 9.155795 20 C 3.980310 7.628431 9.477667 4.755231 6.038313 21 C 4.696554 8.719163 10.834366 6.079146 7.036162 22 C 6.070422 9.944964 11.632038 6.965870 7.945248 23 C 6.760363 10.211984 11.214442 6.769179 7.987795 24 C 6.292556 9.303419 9.909749 5.610710 7.123349 25 C 4.977692 7.983459 8.970625 4.472276 6.099595 26 C 5.258510 2.373359 3.623314 2.355569 3.015539 27 C 6.417899 3.622585 2.346308 2.645482 3.656410 28 C 7.586999 4.076726 1.341878 4.030659 4.674993 29 C 7.831497 3.615303 2.349865 4.943024 5.150464 30 C 6.916897 2.342547 3.606890 4.793846 4.714924 31 C 5.596671 1.353438 4.065411 3.682803 3.684839 32 H 7.980650 6.930666 6.830557 4.780092 3.122100 33 H 6.782828 3.431383 5.015701 4.275462 2.135545 34 H 4.110054 4.777577 5.736061 0.976365 3.217361 35 H 2.840965 2.283570 6.222893 3.354574 4.114861 36 H 2.448668 7.237665 10.603239 6.044147 6.836050 37 H 4.420603 8.729421 11.363488 6.582082 7.289972 38 H 6.768008 10.807970 12.681171 7.988267 8.796390 39 H 7.118212 9.743894 9.749172 5.797411 7.448651 40 H 4.920741 7.362485 7.959613 3.619897 5.597375 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865274 4.503374 2.593573 5.987102 6.119493 43 H 7.356769 2.554236 4.507039 5.763260 5.446318 44 H 4.151770 2.309874 6.139982 3.358440 2.072981 45 H 3.489194 3.837085 6.765938 2.724384 2.041279 46 H 4.206826 4.649767 5.473887 2.615518 5.169267 47 H 3.464304 4.389198 6.571545 3.936617 5.953736 48 H 4.608590 3.471784 4.877946 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426363 6.416295 0.000000 9 N 9.162929 11.241675 7.628251 0.000000 10 C 1.320702 1.357182 5.717594 9.927933 0.000000 11 C 2.201903 1.320524 5.654940 11.322648 2.084633 12 C 2.428929 3.599160 3.369686 10.039902 3.467600 13 C 3.296759 4.404940 2.968398 10.008630 4.285968 14 C 4.602919 5.889424 2.476519 10.046346 5.720084 15 C 5.731835 6.920457 3.169829 10.357016 6.772327 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008216 8.025156 2.305287 7.756522 7.324419 18 C 5.221104 7.349925 1.377438 6.859216 6.524974 19 C 8.228257 10.366246 6.483145 1.162239 9.078697 20 C 5.608516 7.846396 2.461030 5.390397 6.827363 21 C 6.522736 8.777596 3.730525 4.829849 7.698373 22 C 7.247487 9.497771 4.874885 3.508082 8.313619 23 C 7.172031 9.376971 5.086127 2.591339 8.142558 24 C 6.347791 8.507678 4.248051 3.509883 7.318954 25 C 5.513714 7.703419 2.867341 4.832066 6.620216 26 C 4.032521 4.368328 4.425231 11.345273 4.659877 27 C 4.408337 4.469457 5.183496 11.515519 4.782694 28 C 5.496019 5.049859 6.532815 12.830090 5.634743 29 C 6.187667 5.515366 7.205975 13.918374 6.311915 30 C 5.926706 5.429381 6.685878 13.787725 6.218843 31 C 4.917776 4.876473 5.360282 12.567063 5.442903 32 H 2.099795 2.149816 6.334941 9.624528 1.081753 33 H 3.230629 2.148021 6.151667 12.269043 3.144841 34 H 3.229007 5.002056 1.921693 8.162672 4.361389 35 H 5.082051 6.130178 3.320910 10.942715 6.139865 36 H 6.876778 8.915199 3.348994 7.712113 8.177479 37 H 6.891954 9.104680 4.071568 5.633662 8.093822 38 H 8.079684 10.312212 5.833897 3.489092 9.114803 39 H 6.607990 8.650373 4.888181 3.492866 7.456548 40 H 5.101101 7.181646 2.519353 5.646940 6.183417 41 H 4.195573 4.527642 4.927260 10.708767 4.579672 42 H 7.135904 6.242025 8.279487 14.920582 7.138390 43 H 6.722916 6.104812 7.446189 14.699343 6.989623 44 H 3.256575 3.959820 4.084380 10.971973 4.115712 45 H 2.511934 4.184314 2.758650 9.215208 3.742739 46 H 5.628508 6.944563 2.986744 9.629663 6.651282 47 H 6.629796 7.911758 3.467923 10.535652 7.733247 48 H 6.080014 6.931679 4.176795 11.319269 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788021 2.542724 1.564091 0.000000 15 C 5.879772 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204305 4.782154 4.813015 3.912256 4.670202 18 C 6.661860 4.379521 4.266506 3.668016 4.343729 19 C 10.360918 8.962785 8.925030 8.915562 9.256355 20 C 7.374859 5.359819 5.279502 4.930517 5.474340 21 C 8.368733 6.405259 6.525921 6.142995 6.763845 22 C 9.246648 7.484605 7.592209 7.340619 7.878808 23 C 9.242904 7.673300 7.625208 7.538688 7.927444 24 C 8.352179 6.826711 6.592809 6.594152 6.866883 25 C 7.375546 5.627581 5.337017 5.232401 5.557436 26 C 3.298164 2.514032 1.523566 2.534569 2.995632 27 C 3.710391 3.580683 2.532167 3.620003 3.662515 28 C 4.375658 4.720968 3.806714 4.767384 4.656427 29 C 4.688524 5.079993 4.350247 5.121795 5.096046 30 C 4.363246 4.392022 3.848214 4.420223 4.637411 31 C 3.672803 3.108368 2.562049 3.123246 3.615747 32 H 3.129314 4.453988 5.212209 6.623387 7.622730 33 H 1.081194 2.858400 3.576229 4.862503 5.899876 34 H 4.366780 2.653892 1.922023 2.480058 3.073656 35 H 4.908386 2.738590 2.167764 1.093678 2.154428 36 H 8.123987 5.740241 5.872315 4.948580 5.669752 37 H 8.615888 6.560174 6.818618 6.309548 7.041513 38 H 10.087227 8.347756 8.555192 8.272380 8.857747 39 H 8.597723 7.282558 6.933636 7.070186 7.209463 40 H 6.820360 5.136491 4.617550 4.606837 4.785558 41 H 3.993786 3.820294 2.723204 3.860302 3.814275 42 H 5.520900 6.127853 5.434079 6.172877 6.060657 43 H 5.014870 5.072944 4.697425 5.095099 5.350759 44 H 2.726359 1.091399 2.187958 2.814950 4.224996 45 H 3.301555 1.091499 2.176594 2.730012 4.173125 46 H 6.055748 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716314 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290041 6.760421 27 C 4.869611 7.232941 6.550392 10.525406 7.367875 28 C 6.123986 8.525267 7.902970 11.860789 8.747642 29 C 6.573552 8.983444 8.548522 12.909425 9.544151 30 C 5.868157 8.211953 7.959616 12.727802 9.090936 31 C 4.526455 6.850061 6.606926 11.486449 7.762236 32 H 6.751975 7.919931 7.032496 8.868941 7.123442 33 H 5.723517 7.622187 7.212804 11.277780 8.073478 34 H 2.436185 4.184681 3.169492 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887105 7.130761 6.272194 9.761654 6.903002 42 H 7.638113 10.050432 9.625273 13.927482 10.614802 43 H 6.513102 8.771918 8.661001 13.621290 9.867023 44 H 3.381928 5.137869 5.005715 9.878823 6.125897 45 H 2.550381 3.917351 3.530032 8.124269 4.475609 46 H 2.764064 4.794657 4.184801 8.566127 5.079881 47 H 2.689893 4.481076 4.392493 9.426413 5.577317 48 H 3.434239 5.704170 5.400073 10.234685 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033777 9.075260 9.029448 7.920553 6.709401 27 C 8.700374 9.608573 9.363333 8.141103 7.055678 28 C 10.083187 10.991813 10.722635 9.478808 8.417618 29 C 10.843162 11.851452 11.708758 10.519752 9.377256 30 C 10.324449 11.432523 11.452549 10.358158 9.126900 31 C 8.970367 10.102096 10.183128 9.140828 7.877977 32 H 7.901995 8.349407 8.074888 7.306851 6.800010 33 H 9.095436 10.057634 10.110033 9.201414 8.145110 34 H 5.110577 6.003482 5.847816 4.729487 3.537603 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253186 9.046734 8.670191 7.395965 6.411847 42 H 11.920650 12.917988 12.746562 11.537073 10.416428 43 H 11.053949 12.214240 12.317442 11.269090 10.005224 44 H 7.092577 8.250091 8.560372 7.781440 6.545139 45 H 5.418980 6.519384 6.815960 6.094614 4.903519 46 H 6.435289 7.421496 7.300186 6.144109 4.914722 47 H 6.773060 7.928167 8.083023 7.119452 5.808728 48 H 7.826869 8.928789 8.928321 7.816194 6.534863 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632362 5.619146 6.445093 7.211832 7.222892 33 H 3.133941 3.638431 4.047225 4.051549 3.593584 34 H 3.193906 3.608861 4.993664 5.875490 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309025 9.596137 10.023515 9.207202 37 H 8.337194 9.144818 10.514359 11.160479 10.517371 38 H 10.054505 10.633253 12.018602 12.848773 12.383761 39 H 8.143522 8.179312 9.463112 10.596741 10.577005 40 H 5.888132 6.118057 7.457743 8.466629 8.308282 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043477 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652278 4.735098 5.441106 5.223924 47 H 4.005067 4.724220 5.637665 5.959448 5.405799 48 H 2.663180 3.187431 3.925585 4.235472 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483085 0.000000 33 H 3.099039 4.160671 0.000000 34 H 4.432177 4.992600 4.943473 0.000000 35 H 2.826887 7.117660 4.779484 3.483023 0.000000 36 H 7.847485 8.722826 8.547670 5.226739 5.203740 37 H 9.140231 8.363610 9.278233 5.640302 6.814242 38 H 11.037455 9.107744 10.902350 7.027937 8.939602 39 H 9.436730 7.355952 9.471070 5.015979 8.079451 40 H 7.118471 6.432063 7.550277 2.749094 5.623588 41 H 3.368667 5.273179 4.193594 3.168535 4.519165 42 H 3.389583 7.994765 4.818570 6.929466 6.058259 43 H 2.135477 8.013880 4.107962 6.553553 4.569804 44 H 2.800646 5.152354 2.688990 3.638213 2.564084 45 H 4.101927 4.590904 3.792128 2.551069 3.022427 46 H 4.247331 7.394411 6.229620 2.649470 3.061933 47 H 4.426932 8.580167 6.823549 3.884173 2.514479 48 H 3.065671 7.872802 5.720515 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306853 0.000000 38 H 4.709207 2.457821 0.000000 39 H 6.300255 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808577 10.093141 7.332173 5.429175 42 H 11.086561 12.243692 13.920555 11.572735 9.485716 43 H 9.717751 11.163470 13.134142 11.540346 9.228535 44 H 6.028966 7.106471 9.059762 8.294955 6.099173 45 H 4.822908 5.523274 7.340181 6.664965 4.587903 46 H 5.806158 6.871090 8.446837 6.371398 4.035801 47 H 5.371782 6.958758 8.857340 7.538854 5.152533 48 H 6.700823 8.106800 9.918426 8.081796 5.696713 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491170 6.396889 6.059440 4.762530 4.399948 47 H 4.892506 6.874092 5.986096 4.910844 4.820451 48 H 3.549987 5.132953 4.547081 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9919111182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000016 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3118 742. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 3323 1965. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000106 -0.000000294 -0.000000315 2 9 0.000000165 0.000000396 0.000000255 3 9 0.000000381 0.000001070 0.000000309 4 8 0.000000073 0.000000166 -0.000000031 5 7 -0.000000038 0.000000060 0.000000372 6 7 -0.000000075 0.000000035 0.000000792 7 7 -0.000000250 0.000000247 0.000000843 8 7 -0.000000115 -0.000000178 -0.000000282 9 7 -0.000000399 -0.000001074 -0.000000540 10 6 -0.000000051 -0.000000113 0.000000724 11 6 0.000000020 0.000000395 0.000000860 12 6 0.000000039 -0.000000044 0.000000258 13 6 0.000000153 0.000000231 0.000000169 14 6 0.000000144 0.000000135 -0.000000159 15 6 0.000000175 0.000000295 -0.000000373 16 6 0.000000029 -0.000000151 -0.000000305 17 6 -0.000000134 -0.000000526 -0.000000477 18 6 -0.000000149 -0.000000515 -0.000000222 19 6 -0.000000286 -0.000001025 -0.000000473 20 6 -0.000000202 -0.000000559 -0.000000386 21 6 -0.000000287 -0.000000846 -0.000000490 22 6 -0.000000300 -0.000000974 -0.000000499 23 6 -0.000000329 -0.000000824 -0.000000432 24 6 -0.000000253 -0.000000568 -0.000000484 25 6 -0.000000091 -0.000000501 -0.000000358 26 6 0.000000177 0.000000510 0.000000150 27 6 0.000000280 0.000000639 0.000000197 28 6 0.000000336 0.000000892 0.000000279 29 6 0.000000375 0.000001000 0.000000335 30 6 0.000000284 0.000000809 0.000000370 31 6 0.000000128 0.000000611 0.000000228 32 1 -0.000000130 -0.000000010 0.000000889 33 1 0.000000069 0.000000359 0.000000822 34 1 -0.000000008 0.000000059 0.000000003 35 1 0.000000084 0.000000206 -0.000000128 36 1 -0.000000202 -0.000000745 -0.000000479 37 1 -0.000000333 -0.000000935 -0.000000419 38 1 -0.000000412 -0.000001178 -0.000000474 39 1 -0.000000134 -0.000000505 -0.000000415 40 1 -0.000000062 -0.000000275 -0.000000377 41 1 0.000000211 0.000000619 0.000000157 42 1 0.000000433 0.000001171 0.000000431 43 1 0.000000299 0.000000870 0.000000401 44 1 -0.000000035 0.000000089 0.000000324 45 1 -0.000000138 -0.000000113 0.000000285 46 1 0.000000203 0.000000324 -0.000000432 47 1 0.000000191 0.000000255 -0.000000568 48 1 0.000000269 0.000000511 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001178 RMS 0.000000452 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 0.000000033 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 43 DE= -1.36D-11 DEPred=-1.25D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00216 0.00303 0.00328 0.00411 0.00770 Eigenvalues --- 0.00959 0.01045 0.01136 0.01420 0.01637 Eigenvalues --- 0.01804 0.01896 0.02047 0.02078 0.02078 Eigenvalues --- 0.02139 0.02151 0.02176 0.02185 0.02193 Eigenvalues --- 0.02204 0.02210 0.02220 0.02235 0.02241 Eigenvalues --- 0.02250 0.02263 0.02270 0.02294 0.02422 Eigenvalues --- 0.02424 0.02500 0.03145 0.04608 0.04724 Eigenvalues --- 0.04873 0.05039 0.05465 0.05560 0.05600 Eigenvalues --- 0.05767 0.05898 0.06038 0.06693 0.07261 Eigenvalues --- 0.07392 0.08476 0.08809 0.09749 0.12693 Eigenvalues --- 0.15136 0.15285 0.15763 0.15890 0.15943 Eigenvalues --- 0.15977 0.16001 0.16002 0.16007 0.16012 Eigenvalues --- 0.16025 0.16049 0.16146 0.16867 0.18437 Eigenvalues --- 0.19017 0.19469 0.20735 0.21764 0.22121 Eigenvalues --- 0.22286 0.22885 0.22978 0.23437 0.23836 Eigenvalues --- 0.24063 0.24481 0.24676 0.24948 0.24981 Eigenvalues --- 0.25044 0.25297 0.25673 0.25749 0.26827 Eigenvalues --- 0.27252 0.28070 0.29423 0.29970 0.30664 Eigenvalues --- 0.32550 0.33580 0.34441 0.34454 0.34536 Eigenvalues --- 0.34581 0.34693 0.34805 0.34917 0.35337 Eigenvalues --- 0.35420 0.35456 0.35460 0.35493 0.35499 Eigenvalues --- 0.35695 0.35886 0.35975 0.36614 0.37031 Eigenvalues --- 0.39532 0.40546 0.41345 0.41868 0.42414 Eigenvalues --- 0.42937 0.43867 0.45487 0.45844 0.46661 Eigenvalues --- 0.46734 0.46937 0.47079 0.47517 0.47743 Eigenvalues --- 0.48051 0.48249 0.49285 0.51169 0.52304 Eigenvalues --- 0.52738 0.54038 0.54377 0.56463 0.59558 Eigenvalues --- 0.63503 0.68042 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.79048803D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16060192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 -0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11195 0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57247 0.00000 0.00000 0.00001 0.00001 -1.57246 D15 2.56491 0.00000 0.00000 0.00001 0.00001 2.56493 D16 0.52384 0.00000 0.00000 0.00001 0.00001 0.52385 D17 1.52623 0.00000 0.00000 0.00001 0.00001 1.52624 D18 -0.61957 0.00000 0.00000 0.00002 0.00002 -0.61956 D19 -2.66065 0.00000 0.00000 0.00002 0.00002 -2.66063 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 -0.00000 0.00000 -0.00000 -0.00000 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3.14116 D85 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 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-0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.224994D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963369 7.974697 6.690762 2 9 0 -2.005712 10.809885 2.800685 3 9 0 2.376886 9.376350 -0.045204 4 8 0 1.082206 8.429156 4.468246 5 7 0 1.113721 11.197467 5.094416 6 7 0 2.110730 10.925706 5.960567 7 7 0 2.709660 12.600581 4.564306 8 7 0 -0.487483 7.381424 6.489830 9 7 0 3.762019 4.214155 11.976208 10 6 0 3.041267 11.791823 5.602522 11 6 0 1.488449 12.192846 4.270744 12 6 0 -0.111225 10.433392 5.111896 13 6 0 -0.056025 9.193827 4.178893 14 6 0 -1.351083 8.339116 4.375554 15 6 0 -1.359632 7.114136 3.454090 16 6 0 -1.472869 7.892050 5.805471 17 6 0 -2.183143 7.278348 8.048182 18 6 0 -0.863337 7.033939 7.768628 19 6 0 2.979132 4.695362 11.264641 20 6 0 0.124100 6.441114 8.680367 21 6 0 -0.114183 6.366109 10.060066 22 6 0 0.815960 5.792549 10.910351 23 6 0 2.015206 5.286085 10.390444 24 6 0 2.268726 5.363297 9.014988 25 6 0 1.329035 5.936191 8.173046 26 6 0 0.063086 9.648903 2.729765 27 6 0 1.179774 9.297357 1.971190 28 6 0 1.290971 9.730395 0.659124 29 6 0 0.322974 10.513905 0.051133 30 6 0 -0.795759 10.871924 0.795769 31 6 0 -0.904813 10.438424 2.106544 32 1 0 3.992239 11.844999 6.115369 33 1 0 0.847730 12.585393 3.493335 34 1 0 0.913501 7.994714 5.326202 35 1 0 -2.211897 8.970709 4.138444 36 1 0 -2.733198 7.070685 8.954777 37 1 0 -1.027582 6.775017 10.479593 38 1 0 0.624877 5.741277 11.976806 39 1 0 3.197429 4.972010 8.613619 40 1 0 1.520204 5.990297 7.107171 41 1 0 1.956276 8.687230 2.415417 42 1 0 0.444784 10.833875 -0.977525 43 1 0 -1.585663 11.482752 0.372737 44 1 0 -0.939448 11.086305 4.831001 45 1 0 -0.257527 10.108587 6.143626 46 1 0 -0.475109 6.499507 3.636291 47 1 0 -2.250838 6.507574 3.634407 48 1 0 -1.360410 7.421567 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907963 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436657 3.891309 5.597120 2.838420 0.000000 6 N 5.915076 5.190700 6.208110 3.085068 1.348369 7 N 7.622590 5.343378 5.635068 4.478685 2.190152 8 N 2.553890 5.260148 7.408847 2.765586 4.367290 9 N 9.343900 12.687025 13.156033 9.017601 10.155746 10 C 7.197942 5.855466 6.178407 4.053643 2.080111 11 C 6.593023 4.035198 5.229664 3.790700 1.345227 12 C 4.083226 3.012063 5.822689 2.419819 1.443817 13 C 4.030932 2.883120 4.878049 1.401433 2.494206 14 C 2.844725 3.002240 5.875092 2.436718 3.842160 15 C 3.713298 3.808270 5.596806 2.953026 5.047944 16 C 1.735557 4.222135 7.159201 2.933439 4.256974 17 C 1.713547 6.327674 9.523569 4.980241 5.912152 18 C 2.541054 6.343756 8.777352 4.077289 5.328708 19 C 8.184603 11.570420 12.255079 7.983140 9.155807 20 C 3.980310 7.628428 9.477671 4.755233 6.038318 21 C 4.696555 8.719154 10.834365 6.079141 7.036153 22 C 6.070422 9.944957 11.632038 6.965866 7.945244 23 C 6.760362 10.211983 11.214448 6.769181 7.987805 24 C 6.292555 9.303424 9.909761 5.610720 7.123374 25 C 4.977691 7.983464 8.970637 4.472286 6.099619 26 C 5.258507 2.373359 3.623314 2.355569 3.015536 27 C 6.417899 3.622585 2.346308 2.645483 3.656408 28 C 7.586998 4.076726 1.341878 4.030660 4.674990 29 C 7.831494 3.615303 2.349865 4.943025 5.150460 30 C 6.916893 2.342547 3.606890 4.793846 4.714919 31 C 5.596666 1.353438 4.065411 3.682804 3.684835 32 H 7.980652 6.930658 6.830538 4.780093 3.122100 33 H 6.782812 3.431374 5.015728 4.275481 2.135545 34 H 4.110054 4.777576 5.736063 0.976365 3.217365 35 H 2.840965 2.283567 6.222892 3.354573 4.114859 36 H 2.448669 7.237659 10.603241 6.044147 6.836045 37 H 4.420604 8.729405 11.363480 6.582072 7.289950 38 H 6.768008 10.807959 12.681168 7.988261 8.796378 39 H 7.118211 9.743904 9.749191 5.797425 7.448687 40 H 4.920739 7.362495 7.959631 3.619917 5.597413 41 H 6.556614 4.511258 2.589683 2.246043 3.766726 42 H 8.865271 4.503374 2.593573 5.987103 6.119489 43 H 7.356763 2.554236 4.507039 5.763260 5.446312 44 H 4.151756 2.309872 6.139983 3.358440 2.072981 45 H 3.489187 3.837085 6.765938 2.724384 2.041280 46 H 4.206830 4.649768 5.473893 2.615517 5.169269 47 H 3.464312 4.389197 6.571547 3.936616 5.953736 48 H 4.608595 3.471787 4.877947 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426372 6.416305 0.000000 9 N 9.162947 11.241703 7.628250 0.000000 10 C 1.320702 1.357182 5.717605 9.927961 0.000000 11 C 2.201904 1.320524 5.654948 11.322668 2.084632 12 C 2.428930 3.599160 3.369686 10.039906 3.467600 13 C 3.296755 4.404944 2.968399 10.008632 4.285967 14 C 4.602919 5.889427 2.476519 10.046346 5.720085 15 C 5.731833 6.920462 3.169827 10.357012 6.772327 16 C 4.697798 6.419058 1.303868 8.888698 5.968822 17 C 6.008220 8.025153 2.305287 7.756521 7.324423 18 C 5.221112 7.349931 1.377438 6.859215 6.524983 19 C 8.228275 10.366272 6.483145 1.162239 9.078723 20 C 5.608527 7.846408 2.461030 5.390396 6.827377 21 C 6.522733 8.777591 3.730523 4.829850 7.698372 22 C 7.247489 9.497773 4.874884 3.508082 8.313623 23 C 7.172047 9.376993 5.086127 2.591339 8.142581 24 C 6.347822 8.507718 4.248052 3.509883 7.318995 25 C 5.513744 7.703455 2.867343 4.832066 6.620254 26 C 4.032512 4.368329 4.425232 11.345277 4.659870 27 C 4.408325 4.469461 5.183498 11.515525 4.782685 28 C 5.496005 5.049861 6.532817 12.830096 5.634732 29 C 6.187654 5.515362 7.205976 13.918380 6.311901 30 C 5.926695 5.429373 6.685878 13.787728 6.218831 31 C 4.917768 4.876468 5.360281 12.567065 5.442894 32 H 2.099795 2.149816 6.334954 9.624563 1.081753 33 H 3.230629 2.148021 6.151672 12.269060 3.144841 34 H 3.229008 5.002068 1.921695 8.162675 4.361396 35 H 5.082052 6.130175 3.320911 10.942716 6.139864 36 H 6.876781 8.915195 3.348994 7.712111 8.177482 37 H 6.891938 9.104657 4.071565 5.633663 8.093805 38 H 8.079678 10.312203 5.833895 3.489092 9.114798 39 H 6.608033 8.650430 4.888183 3.492866 7.456604 40 H 5.101145 7.181700 2.519356 5.646940 6.183470 41 H 4.195560 4.527651 4.927264 10.708773 4.579665 42 H 7.135890 6.242019 8.279489 14.920588 7.138375 43 H 6.722906 6.104801 7.446188 14.699345 6.989610 44 H 3.256578 3.959816 4.084377 10.971975 4.115712 45 H 2.511939 4.184314 2.758651 9.215210 3.742742 46 H 5.628505 6.944571 2.986741 9.629658 6.651283 47 H 6.629795 7.911762 3.467921 10.535647 7.733248 48 H 6.080009 6.931682 4.176793 11.319265 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879778 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965391 2.519490 1.503118 2.479308 17 C 7.204299 4.782147 4.813012 3.912257 4.670205 18 C 6.661862 4.379518 4.266505 3.668016 4.343729 19 C 10.360936 8.962788 8.925032 8.915561 9.256352 20 C 7.374866 5.359818 5.279502 4.930516 5.474339 21 C 8.368724 6.405247 6.525915 6.142993 6.763846 22 C 9.246644 7.484596 7.592205 7.340617 7.878808 23 C 9.242919 7.673302 7.625209 7.538688 7.927441 24 C 8.352210 6.826724 6.592817 6.594153 6.866877 25 C 7.375575 5.627594 5.337026 5.232402 5.557430 26 C 3.298170 2.514032 1.523567 2.534569 2.995634 27 C 3.710402 3.580682 2.532167 3.620004 3.662517 28 C 4.375667 4.720967 3.806715 4.767384 4.656430 29 C 4.688528 5.079993 4.350247 5.121795 5.096048 30 C 4.363244 4.392021 3.848214 4.420222 4.637413 31 C 3.672801 3.108368 2.562049 3.123245 3.615748 32 H 3.129313 4.453988 5.212206 6.623388 7.622729 33 H 1.081193 2.858398 3.576239 4.862505 5.899885 34 H 4.366792 2.653892 1.922022 2.480058 3.073655 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123977 5.740234 5.872313 4.948580 5.669756 37 H 8.615862 6.560152 6.818605 6.309544 7.041516 38 H 10.087214 8.347741 8.555184 8.272377 8.857748 39 H 8.597770 7.282579 6.933649 7.070188 7.209455 40 H 6.820406 5.136515 4.617566 4.606840 4.785548 41 H 3.993801 3.820293 2.723205 3.860304 3.814277 42 H 5.520903 6.127853 5.434079 6.172877 6.060659 43 H 5.014864 5.072943 4.697424 5.095097 5.350760 44 H 2.726353 1.091399 2.187957 2.814947 4.224993 45 H 3.301553 1.091499 2.176595 2.730013 4.173125 46 H 6.055758 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861770 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594517 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860785 6.241045 5.752082 10.290044 6.760422 27 C 4.869612 7.232941 6.550394 10.525411 7.367878 28 C 6.123987 8.525267 7.902972 11.860794 8.747645 29 C 6.573552 8.983443 8.548522 12.909430 9.544153 30 C 5.868155 8.211950 7.959615 12.727805 9.090935 31 C 4.526453 6.850057 6.606924 11.486451 7.762236 32 H 6.751981 7.919938 7.032509 8.868974 7.123461 33 H 5.723515 7.622175 7.212803 11.277795 8.073482 34 H 2.436186 4.184682 3.169493 7.100536 3.779848 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738689 2.728249 4.582033 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761660 6.903007 42 H 7.638113 10.050431 9.625274 13.927487 10.614804 43 H 6.513100 8.771913 8.660999 13.621292 9.867022 44 H 3.381922 5.137857 5.005709 9.878824 6.125893 45 H 2.550380 3.917344 3.530028 8.124271 4.475607 46 H 2.764064 4.794659 4.184801 8.566122 5.079878 47 H 2.689894 4.481081 4.392494 9.426408 5.577316 48 H 3.434239 5.704172 5.400073 10.234681 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033771 9.075256 9.029450 7.920561 6.709409 27 C 8.700371 9.608571 9.363338 8.141113 7.055688 28 C 10.083183 10.991811 10.722640 9.478819 8.417628 29 C 10.843157 11.851449 11.708762 10.519762 9.377265 30 C 10.324443 11.432518 11.452551 10.358166 9.126907 31 C 8.970361 10.102091 10.183129 9.140835 7.877984 32 H 7.901998 8.349416 8.074917 7.306897 6.800052 33 H 9.095424 10.057628 10.110045 9.201443 8.145136 34 H 5.110573 6.003479 5.847818 4.729495 3.537613 35 H 6.800732 8.070151 8.398355 7.541225 6.166402 36 H 2.928708 4.249050 5.271933 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253185 9.046734 8.670197 7.395977 6.411859 42 H 11.920646 12.917985 12.746565 11.537083 10.416437 43 H 11.053942 12.214234 12.317443 11.269097 10.005230 44 H 7.092563 8.250080 8.560371 7.781449 6.545148 45 H 5.418966 6.519374 6.815960 6.094625 4.903531 46 H 6.435290 7.421496 7.300182 6.144101 4.914714 47 H 6.773064 7.928169 8.083020 7.119443 5.808718 48 H 7.826870 8.928788 8.928318 7.816188 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632352 5.619133 6.445076 7.211814 7.222877 33 H 3.133955 3.638455 4.047249 4.051565 3.593591 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097992 36 H 7.295012 8.309026 9.596137 10.023514 9.207199 37 H 8.337183 9.144809 10.514350 11.160468 10.517359 38 H 10.054498 10.633248 12.018597 12.848766 12.383753 39 H 8.143536 8.179329 9.463129 10.596757 10.577019 40 H 5.888148 6.118075 7.457761 8.466644 8.308295 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976794 4.043476 45 H 3.459559 4.486997 5.711447 6.133492 5.428807 46 H 3.321166 3.652282 4.735103 5.441111 5.223927 47 H 4.005068 4.724222 5.637667 5.959450 5.405800 48 H 2.663181 3.187432 3.925587 4.235475 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483074 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432176 4.992605 4.943487 0.000000 35 H 2.826884 7.117660 4.779479 3.483023 0.000000 36 H 7.847482 8.722834 8.547655 5.226739 5.203740 37 H 9.140217 8.363598 9.278204 5.640293 6.814237 38 H 11.037446 9.107744 10.902333 7.027931 8.939599 39 H 9.436742 7.356015 9.471114 5.015992 8.079455 40 H 7.118485 6.432120 7.550320 2.749114 5.623591 41 H 3.368667 5.273167 4.193621 3.168537 4.519165 42 H 3.389583 7.994745 4.818586 6.929467 6.058257 43 H 2.135477 8.013865 4.107962 6.553552 4.569801 44 H 2.800646 5.152355 2.688981 3.638212 2.564080 45 H 4.101927 4.590909 3.792124 2.551068 3.022429 46 H 4.247334 7.394411 6.229635 2.649468 3.061933 47 H 4.426932 8.580168 6.823555 3.884172 2.514479 48 H 3.065673 7.872797 5.720527 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306861 0.000000 38 H 4.709209 2.457822 0.000000 39 H 6.300251 4.958166 4.303582 0.000000 40 H 4.761546 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808569 10.093137 7.332191 5.429195 42 H 11.086559 12.243681 13.920549 11.572751 9.485731 43 H 9.717746 11.163456 13.134133 11.540358 9.228547 44 H 6.028954 7.106445 9.059745 8.294972 6.099192 45 H 4.822901 5.523249 7.340165 6.664984 4.587926 46 H 5.806161 6.871093 8.446838 6.371388 4.035788 47 H 5.371788 6.958768 8.857345 7.538840 5.152516 48 H 6.700826 8.106802 9.918426 8.081789 5.696705 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976520 4.522264 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491174 6.396894 6.059443 4.762527 4.399947 47 H 4.892509 6.874094 5.986096 4.910841 4.820452 48 H 3.549987 5.132956 4.547084 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916659115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000008 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3139 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2454 2212. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000104 -0.000000339 -0.000000328 2 9 0.000000140 0.000000429 0.000000204 3 9 0.000000403 0.000001057 0.000000300 4 8 0.000000108 0.000000234 -0.000000053 5 7 -0.000000085 0.000000117 0.000000577 6 7 -0.000000111 0.000000013 0.000000549 7 7 0.000000020 0.000000258 0.000000880 8 7 -0.000000068 -0.000000199 -0.000000279 9 7 -0.000000414 -0.000001061 -0.000000563 10 6 -0.000000121 0.000000003 0.000000868 11 6 -0.000000039 0.000000148 0.000000767 12 6 -0.000000001 0.000000054 0.000000310 13 6 0.000000049 0.000000312 0.000000064 14 6 0.000000072 0.000000096 -0.000000183 15 6 0.000000201 0.000000331 -0.000000367 16 6 0.000000029 -0.000000126 -0.000000199 17 6 -0.000000154 -0.000000536 -0.000000428 18 6 -0.000000096 -0.000000451 -0.000000381 19 6 -0.000000138 -0.000001105 -0.000000315 20 6 -0.000000193 -0.000000598 -0.000000418 21 6 -0.000000306 -0.000000839 -0.000000490 22 6 -0.000000450 -0.000000951 -0.000000424 23 6 -0.000000347 -0.000000811 -0.000000509 24 6 -0.000000161 -0.000000564 -0.000000554 25 6 -0.000000203 -0.000000424 -0.000000402 26 6 0.000000210 0.000000456 0.000000193 27 6 0.000000228 0.000000656 0.000000226 28 6 0.000000305 0.000000906 0.000000307 29 6 0.000000375 0.000000976 0.000000359 30 6 0.000000280 0.000000819 0.000000357 31 6 0.000000180 0.000000588 0.000000253 32 1 -0.000000137 -0.000000004 0.000000880 33 1 0.000000029 0.000000382 0.000000755 34 1 0.000000025 -0.000000022 0.000000036 35 1 0.000000091 0.000000162 -0.000000104 36 1 -0.000000236 -0.000000726 -0.000000499 37 1 -0.000000334 -0.000000978 -0.000000417 38 1 -0.000000414 -0.000001204 -0.000000463 39 1 -0.000000107 -0.000000486 -0.000000418 40 1 -0.000000037 -0.000000252 -0.000000358 41 1 0.000000228 0.000000594 0.000000156 42 1 0.000000423 0.000001176 0.000000429 43 1 0.000000305 0.000000876 0.000000386 44 1 -0.000000017 0.000000083 0.000000387 45 1 -0.000000080 -0.000000136 0.000000234 46 1 0.000000195 0.000000314 -0.000000431 47 1 0.000000192 0.000000257 -0.000000566 48 1 0.000000263 0.000000515 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001204 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000039 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 44 DE= 4.09D-12 DEPred=-5.22D-12 R=-7.83D-01 Trust test=-7.83D-01 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00214 0.00317 0.00326 0.00390 0.00760 Eigenvalues --- 0.00951 0.01039 0.01164 0.01433 0.01638 Eigenvalues --- 0.01804 0.01897 0.02047 0.02077 0.02078 Eigenvalues --- 0.02139 0.02150 0.02176 0.02185 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02235 0.02241 Eigenvalues --- 0.02251 0.02263 0.02271 0.02294 0.02412 Eigenvalues --- 0.02425 0.02500 0.03146 0.04609 0.04714 Eigenvalues --- 0.04879 0.05037 0.05448 0.05541 0.05598 Eigenvalues --- 0.05659 0.05890 0.06042 0.06690 0.07341 Eigenvalues --- 0.07372 0.08479 0.08827 0.09752 0.12710 Eigenvalues --- 0.15143 0.15291 0.15750 0.15897 0.15948 Eigenvalues --- 0.15980 0.16000 0.16002 0.16007 0.16012 Eigenvalues --- 0.16024 0.16049 0.16149 0.16882 0.18370 Eigenvalues --- 0.19048 0.19543 0.20851 0.21719 0.22123 Eigenvalues --- 0.22199 0.22828 0.22980 0.23441 0.23841 Eigenvalues --- 0.24054 0.24514 0.24690 0.24948 0.24977 Eigenvalues --- 0.25045 0.25299 0.25686 0.25758 0.26852 Eigenvalues --- 0.27289 0.28074 0.29426 0.29998 0.30700 Eigenvalues --- 0.32559 0.33562 0.34441 0.34454 0.34537 Eigenvalues --- 0.34584 0.34693 0.34806 0.34914 0.35336 Eigenvalues --- 0.35420 0.35458 0.35462 0.35493 0.35499 Eigenvalues --- 0.35697 0.35888 0.35976 0.36598 0.37057 Eigenvalues --- 0.39506 0.40602 0.41412 0.41925 0.42414 Eigenvalues --- 0.42976 0.43905 0.45503 0.45820 0.46668 Eigenvalues --- 0.46701 0.46927 0.47122 0.47513 0.47742 Eigenvalues --- 0.48053 0.48257 0.49393 0.51157 0.52371 Eigenvalues --- 0.52814 0.54024 0.54411 0.56458 0.59593 Eigenvalues --- 0.63587 0.68043 1.26583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.00874863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13711598D-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 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10934 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.110368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.974688 6.690761 2 9 0 -2.005712 10.809893 2.800685 3 9 0 2.376876 9.376335 -0.045208 4 8 0 1.082201 8.429159 4.468246 5 7 0 1.113729 11.197463 5.094417 6 7 0 2.110725 10.925706 5.960583 7 7 0 2.709687 12.600554 4.564303 8 7 0 -0.487485 7.381432 6.489833 9 7 0 3.762029 4.214171 11.976207 10 6 0 3.041274 11.791810 5.602535 11 6 0 1.488475 12.192825 4.270733 12 6 0 -0.111223 10.433398 5.111895 13 6 0 -0.056029 9.193831 4.178893 14 6 0 -1.351088 8.339123 4.375557 15 6 0 -1.359643 7.114144 3.454092 16 6 0 -1.472872 7.892055 5.805474 17 6 0 -2.183147 7.278338 8.048180 18 6 0 -0.863339 7.033939 7.768629 19 6 0 2.979140 4.695374 11.264641 20 6 0 0.124099 6.441116 8.680366 21 6 0 -0.114198 6.366077 10.060062 22 6 0 0.815947 5.792520 10.910346 23 6 0 2.015211 5.286094 10.390444 24 6 0 2.268745 5.363339 9.014992 25 6 0 1.329051 5.936228 8.173050 26 6 0 0.063082 9.648904 2.729764 27 6 0 1.179767 9.297352 1.971188 28 6 0 1.290963 9.730387 0.659121 29 6 0 0.322969 10.513900 0.051131 30 6 0 -0.795762 10.871925 0.795767 31 6 0 -0.904815 10.438428 2.106543 32 1 0 3.992241 11.844985 6.115392 33 1 0 0.847769 12.585366 3.493310 34 1 0 0.913497 7.994717 5.326202 35 1 0 -2.211901 8.970718 4.138450 36 1 0 -2.733204 7.070670 8.954773 37 1 0 -1.027612 6.774956 10.479586 38 1 0 0.624853 5.741223 11.976798 39 1 0 3.197461 4.972081 8.613626 40 1 0 1.520233 5.990360 7.107179 41 1 0 1.956267 8.687222 2.415415 42 1 0 0.444778 10.833867 -0.977529 43 1 0 -1.585664 11.482755 0.372735 44 1 0 -0.939442 11.086316 4.830999 45 1 0 -0.257528 10.108594 6.143624 46 1 0 -0.475120 6.499512 3.636289 47 1 0 -2.250849 6.507584 3.634411 48 1 0 -1.360424 7.421576 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907973 0.000000 3 F 8.709545 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436669 3.891314 5.597123 2.838414 0.000000 6 N 5.915079 5.190706 6.208132 3.085073 1.348369 7 N 7.622604 5.343389 5.635063 4.478669 2.190152 8 N 2.553890 5.260150 7.408843 2.765585 4.367283 9 N 9.343901 12.687025 13.156026 9.017598 10.155733 10 C 7.197948 5.855475 6.178426 4.053640 2.080111 11 C 6.593041 4.035206 5.229648 3.790680 1.345227 12 C 4.083239 3.012064 5.822691 2.419818 1.443817 13 C 4.030937 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875090 2.436718 3.842159 15 C 3.713290 3.808269 5.596801 2.953028 5.047943 16 C 1.735557 4.222139 7.159199 2.933438 4.256974 17 C 1.713547 6.327683 9.523567 4.980242 5.912161 18 C 2.541054 6.343761 8.777349 4.077289 5.328709 19 C 8.184604 11.570421 12.255072 7.983138 9.155795 20 C 3.980310 7.628432 9.477667 4.755232 6.038315 21 C 4.696554 8.719167 10.834370 6.079151 7.036172 22 C 6.070422 9.944968 11.632042 6.965874 7.945257 23 C 6.760363 10.211984 11.214442 6.769179 7.987795 24 C 6.292556 9.303416 9.909745 5.610707 7.123340 25 C 4.977692 7.983456 8.970621 4.472271 6.099585 26 C 5.258511 2.373359 3.623314 2.355569 3.015539 27 C 6.417899 3.622585 2.346308 2.645482 3.656411 28 C 7.586999 4.076726 1.341878 4.030659 4.674994 29 C 7.831497 3.615303 2.349865 4.943024 5.150465 30 C 6.916898 2.342547 3.606890 4.793846 4.714925 31 C 5.596672 1.353438 4.065411 3.682803 3.684840 32 H 7.980654 6.930667 6.830566 4.780093 3.122100 33 H 6.782836 3.431383 5.015690 4.275455 2.135545 34 H 4.110055 4.777576 5.736061 0.976365 3.217359 35 H 2.840965 2.283570 6.222893 3.354574 4.114861 36 H 2.448668 7.237668 10.603239 6.044149 6.836056 37 H 4.420603 8.729429 11.363494 6.582090 7.289990 38 H 6.768007 10.807976 12.681177 7.988273 8.796404 39 H 7.118213 9.743888 9.749166 5.797403 7.448635 40 H 4.920742 7.362478 7.959605 3.619886 5.597355 41 H 6.556612 4.511258 2.589683 2.246042 3.766727 42 H 8.865274 4.503374 2.593573 5.987102 6.119495 43 H 7.356771 2.554236 4.507039 5.763260 5.446318 44 H 4.151776 2.309873 6.139983 3.358440 2.072982 45 H 3.489200 3.837084 6.765939 2.724384 2.041279 46 H 4.206822 4.649766 5.473885 2.615519 5.169267 47 H 3.464298 4.389198 6.571542 3.936617 5.953735 48 H 4.608587 3.471784 4.877943 3.352115 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426362 6.416292 0.000000 9 N 9.162928 11.241671 7.628251 0.000000 10 C 1.320702 1.357182 5.717592 9.927930 0.000000 11 C 2.201903 1.320524 5.654938 11.322646 2.084633 12 C 2.428929 3.599161 3.369686 10.039903 3.467600 13 C 3.296761 4.404939 2.968398 10.008630 4.285969 14 C 4.602920 5.889424 2.476519 10.046347 5.720084 15 C 5.731837 6.920456 3.169831 10.357018 6.772328 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008219 8.025161 2.305286 7.756522 7.324423 18 C 5.221105 7.349926 1.377438 6.859216 6.524974 19 C 8.228256 10.366243 6.483146 1.162239 9.078694 20 C 5.608517 7.846396 2.461030 5.390397 6.827362 21 C 6.522747 8.777607 3.730526 4.829850 7.698383 22 C 7.247496 9.497780 4.874886 3.508083 8.313627 23 C 7.172030 9.376969 5.086128 2.591339 8.142555 24 C 6.347780 8.507664 4.248050 3.509884 7.318941 25 C 5.513702 7.703405 2.867340 4.832066 6.620203 26 C 4.032525 4.368327 4.425231 11.345274 4.659880 27 C 4.408343 4.469456 5.183496 11.515520 4.782698 28 C 5.496025 5.049859 6.532814 12.830091 5.634749 29 C 6.187672 5.515367 7.205975 13.918375 6.311919 30 C 5.926709 5.429382 6.685878 13.787726 6.218846 31 C 4.917779 4.876474 5.360282 12.567064 5.442906 32 H 2.099795 2.149816 6.334939 9.624525 1.081753 33 H 3.230629 2.148021 6.151665 12.269041 3.144841 34 H 3.229008 5.002052 1.921693 8.162673 4.361388 35 H 5.082051 6.130178 3.320910 10.942716 6.139865 36 H 6.876782 8.915206 3.348994 7.712114 8.177484 37 H 6.891972 9.104700 4.071570 5.633662 8.093842 38 H 8.079699 10.312228 5.833898 3.489092 9.114818 39 H 6.607972 8.650349 4.888180 3.492866 7.456525 40 H 5.101079 7.181621 2.519351 5.646940 6.183392 41 H 4.195579 4.527640 4.927260 10.708768 4.579677 42 H 7.135909 6.242026 8.279487 14.920583 7.138395 43 H 6.722919 6.104813 7.446189 14.699344 6.989626 44 H 3.256575 3.959821 4.084380 10.971974 4.115712 45 H 2.511932 4.184314 2.758650 9.215209 3.742738 46 H 5.628511 6.944560 2.986745 9.629666 6.651283 47 H 6.629797 7.911757 3.467924 10.535654 7.733247 48 H 6.080017 6.931678 4.176796 11.319272 6.978186 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374596 1.552438 0.000000 14 C 4.788019 2.542724 1.564091 0.000000 15 C 5.879769 3.914628 2.559266 1.532888 0.000000 16 C 5.442576 2.965394 2.519490 1.503118 2.479308 17 C 7.204311 4.782159 4.813016 3.912256 4.670200 18 C 6.661863 4.379524 4.266507 3.668016 4.343729 19 C 10.360917 8.962786 8.925031 8.915563 9.256357 20 C 7.374860 5.359821 5.279503 4.930517 5.474341 21 C 8.368744 6.405268 6.525926 6.142996 6.763843 22 C 9.246657 7.484613 7.592214 7.340620 7.878808 23 C 9.242903 7.673301 7.625208 7.538689 7.927445 24 C 8.352167 6.826706 6.592806 6.594152 6.866886 25 C 7.375534 5.627575 5.337013 5.232400 5.557439 26 C 3.298161 2.514032 1.523566 2.534568 2.995631 27 C 3.710387 3.580683 2.532167 3.620003 3.662513 28 C 4.375655 4.720968 3.806714 4.767383 4.656425 29 C 4.688522 5.079994 4.350247 5.121795 5.096044 30 C 4.363245 4.392022 3.848214 4.420222 4.637410 31 C 3.672801 3.108368 2.562049 3.123246 3.615746 32 H 3.129314 4.453988 5.212210 6.623387 7.622732 33 H 1.081193 2.858400 3.576225 4.862500 5.899871 34 H 4.366776 2.653892 1.922023 2.480058 3.073657 35 H 4.908386 2.738590 2.167764 1.093678 2.154428 36 H 8.123994 5.740247 5.872317 4.948580 5.669749 37 H 8.615907 6.560189 6.818626 6.309551 7.041510 38 H 10.087242 8.347767 8.555198 8.272381 8.857745 39 H 8.597704 7.282548 6.933630 7.070185 7.209468 40 H 6.820338 5.136477 4.617541 4.606836 4.785564 41 H 3.993781 3.820295 2.723204 3.860302 3.814274 42 H 5.520899 6.127854 5.434079 6.172877 6.060655 43 H 5.014869 5.072944 4.697425 5.095098 5.350758 44 H 2.726361 1.091399 2.187958 2.814951 4.224996 45 H 3.301556 1.091499 2.176594 2.730011 4.173125 46 H 6.055744 4.217261 2.780181 2.167488 1.092404 47 H 6.834429 4.708818 3.511356 2.171037 1.093014 48 H 5.861761 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228161 0.000000 21 C 4.719759 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423250 23 C 6.322951 5.203984 4.267896 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451889 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241048 5.752083 10.290042 6.760422 27 C 4.869610 7.232941 6.550392 10.525407 7.367876 28 C 6.123985 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983445 8.548522 12.909426 9.544152 30 C 5.868157 8.211955 7.959617 12.727803 9.090936 31 C 4.526455 6.850062 6.606927 11.486449 7.762237 32 H 6.751975 7.919934 7.032497 8.868938 7.123441 33 H 5.723517 7.622194 7.212807 11.277778 8.073479 34 H 2.436185 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214652 6.603665 2.938676 37 H 4.826333 2.738684 2.728250 4.582033 2.162193 38 H 6.863801 5.067704 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674343 3.407062 40 H 3.777507 4.032294 2.684770 4.592372 2.151113 41 H 4.887104 7.130761 6.272194 9.761655 6.903003 42 H 7.638113 10.050433 9.625273 13.927483 10.614803 43 H 6.513102 8.771919 8.661002 13.621291 9.867024 44 H 3.381930 5.137874 5.005719 9.878824 6.125899 45 H 2.550382 3.917357 3.530035 8.124270 4.475611 46 H 2.764064 4.794654 4.184801 8.566130 5.079881 47 H 2.689892 4.481071 4.392492 9.426414 5.577317 48 H 3.434239 5.704167 5.400073 10.234687 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401785 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033781 9.075264 9.029448 7.920550 6.709397 27 C 8.700378 9.608577 9.363334 8.141099 7.055674 28 C 10.083191 10.991817 10.722636 9.478804 8.417614 29 C 10.843166 11.851456 11.708759 10.519749 9.377252 30 C 10.324454 11.432526 11.452550 10.358155 9.126896 31 C 8.970372 10.102100 10.183129 9.140825 7.877974 32 H 7.902005 8.349416 8.074885 7.306836 6.799996 33 H 9.095447 10.057643 10.110032 9.201403 8.145099 34 H 5.110582 6.003486 5.847817 4.729484 3.537599 35 H 6.800735 8.070154 8.398355 7.541222 6.166399 36 H 2.928704 4.249048 5.271936 5.285650 4.289518 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253191 9.046738 8.670192 7.395962 6.411843 42 H 11.920654 12.917992 12.746562 11.537070 10.416425 43 H 11.053954 12.214244 12.317443 11.269087 10.005221 44 H 7.092586 8.250099 8.560373 7.781435 6.545134 45 H 5.418990 6.519392 6.815961 6.094608 4.903513 46 H 6.435288 7.421496 7.300188 6.144114 4.914726 47 H 6.773056 7.928164 8.083024 7.119457 5.808733 48 H 7.826869 8.928789 8.928323 7.816197 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632366 5.619152 6.445101 7.211839 7.222896 33 H 3.133934 3.638421 4.047215 4.051541 3.593579 34 H 3.193905 3.608861 4.993664 5.875490 5.632471 35 H 2.760413 4.038208 4.995286 5.051055 4.097995 36 H 7.295015 8.309026 9.596137 10.023516 9.207204 37 H 8.337202 9.144826 10.514366 11.160486 10.517379 38 H 10.054511 10.633259 12.018608 12.848779 12.383768 39 H 8.143516 8.179306 9.463105 10.596735 10.576999 40 H 5.888124 6.118048 7.457735 8.466621 8.308275 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736128 3.983711 4.921160 4.976794 4.043477 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321162 3.652276 4.735095 5.441104 5.223922 47 H 4.005066 4.724219 5.637663 5.959447 5.405798 48 H 2.663179 3.187430 3.925584 4.235470 3.849013 31 32 33 34 35 31 C 0.000000 32 H 6.483089 0.000000 33 H 3.099035 4.160671 0.000000 34 H 4.432176 4.992600 4.943468 0.000000 35 H 2.826887 7.117660 4.779484 3.483022 0.000000 36 H 7.847487 8.722831 8.547679 5.226740 5.203740 37 H 9.140239 8.363630 9.278253 5.640309 6.814244 38 H 11.037461 9.107760 10.902365 7.027942 8.939604 39 H 9.436724 7.355927 9.471051 5.015973 8.079450 40 H 7.118464 6.432037 7.550256 2.749083 5.623586 41 H 3.368667 5.273186 4.193584 3.168535 4.519165 42 H 3.389583 7.994772 4.818562 6.929466 6.058259 43 H 2.135477 8.013884 4.107959 6.553552 4.569804 44 H 2.800646 5.152353 2.688994 3.638213 2.564084 45 H 4.101926 4.590903 3.792130 2.551069 3.022426 46 H 4.247330 7.394414 6.229614 2.649472 3.061933 47 H 4.426931 8.580168 6.823546 3.884173 2.514479 48 H 3.065670 7.872805 5.720509 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306848 0.000000 38 H 4.709204 2.457821 0.000000 39 H 6.300258 4.958166 4.303582 0.000000 40 H 4.761554 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808584 10.093147 7.332166 5.429166 42 H 11.086561 12.243699 13.920561 11.572729 9.485708 43 H 9.717753 11.163478 13.134148 11.540340 9.228528 44 H 6.028973 7.106486 9.059773 8.294945 6.099161 45 H 4.822915 5.523290 7.340193 6.664955 4.587889 46 H 5.806155 6.871087 8.446836 6.371404 4.035808 47 H 5.371776 6.958751 8.857335 7.538862 5.152542 48 H 6.700820 8.106798 9.918425 8.081801 5.696718 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469433 5.976520 4.522265 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491168 6.396886 6.059439 4.762530 4.399948 47 H 4.892505 6.874091 5.986095 4.910845 4.820451 48 H 3.549986 5.132951 4.547080 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918271847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 447. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 447. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3130 1505. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000097 -0.000000313 -0.000000232 2 9 0.000000129 0.000000408 0.000000273 3 9 0.000000379 0.000001076 0.000000308 4 8 0.000000118 0.000000169 -0.000000144 5 7 -0.000000138 -0.000000111 0.000000428 6 7 -0.000000089 0.000000137 0.000000822 7 7 -0.000000109 0.000000205 0.000000981 8 7 -0.000000117 -0.000000139 -0.000000414 9 7 -0.000000429 -0.000001051 -0.000000563 10 6 -0.000000034 -0.000000077 0.000000569 11 6 0.000000002 0.000000427 0.000000911 12 6 0.000000124 -0.000000041 0.000000226 13 6 0.000000113 0.000000298 0.000000162 14 6 0.000000167 0.000000086 -0.000000174 15 6 0.000000160 0.000000302 -0.000000356 16 6 0.000000087 -0.000000202 -0.000000269 17 6 -0.000000213 -0.000000492 -0.000000517 18 6 -0.000000202 -0.000000514 -0.000000165 19 6 -0.000000317 -0.000001011 -0.000000517 20 6 -0.000000175 -0.000000563 -0.000000371 21 6 -0.000000291 -0.000000857 -0.000000478 22 6 -0.000000215 -0.000001010 -0.000000528 23 6 -0.000000345 -0.000000822 -0.000000379 24 6 -0.000000265 -0.000000571 -0.000000429 25 6 -0.000000062 -0.000000504 -0.000000369 26 6 0.000000196 0.000000499 0.000000140 27 6 0.000000277 0.000000640 0.000000197 28 6 0.000000291 0.000000916 0.000000269 29 6 0.000000412 0.000000987 0.000000348 30 6 0.000000300 0.000000802 0.000000364 31 6 0.000000152 0.000000597 0.000000190 32 1 -0.000000167 -0.000000019 0.000000875 33 1 0.000000013 0.000000395 0.000000768 34 1 -0.000000034 0.000000011 0.000000119 35 1 0.000000091 0.000000221 -0.000000128 36 1 -0.000000189 -0.000000747 -0.000000482 37 1 -0.000000336 -0.000000927 -0.000000415 38 1 -0.000000409 -0.000001170 -0.000000488 39 1 -0.000000141 -0.000000508 -0.000000413 40 1 -0.000000064 -0.000000282 -0.000000388 41 1 0.000000210 0.000000621 0.000000165 42 1 0.000000433 0.000001168 0.000000440 43 1 0.000000290 0.000000872 0.000000401 44 1 -0.000000036 0.000000093 0.000000314 45 1 -0.000000146 -0.000000098 0.000000293 46 1 0.000000209 0.000000329 -0.000000432 47 1 0.000000196 0.000000255 -0.000000573 48 1 0.000000273 0.000000515 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001170 RMS 0.000000454 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 0.000000042 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 45 DE= 2.86D-11 DEPred=-1.11D-11 R=-2.58D+00 Trust test=-2.58D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 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 --- 0.00219 0.00304 0.00327 0.00409 0.00766 Eigenvalues --- 0.00958 0.01041 0.01148 0.01423 0.01639 Eigenvalues --- 0.01804 0.01897 0.02046 0.02077 0.02078 Eigenvalues --- 0.02139 0.02151 0.02175 0.02185 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02235 0.02241 Eigenvalues --- 0.02252 0.02263 0.02271 0.02294 0.02420 Eigenvalues --- 0.02424 0.02500 0.03145 0.04613 0.04723 Eigenvalues --- 0.04877 0.05037 0.05458 0.05559 0.05599 Eigenvalues --- 0.05797 0.05890 0.06038 0.06697 0.07294 Eigenvalues --- 0.07397 0.08476 0.08824 0.09756 0.12700 Eigenvalues --- 0.15109 0.15268 0.15798 0.15883 0.15944 Eigenvalues --- 0.15978 0.16000 0.16002 0.16007 0.16011 Eigenvalues --- 0.16024 0.16048 0.16144 0.16874 0.18380 Eigenvalues --- 0.19030 0.19508 0.20778 0.21718 0.22116 Eigenvalues --- 0.22267 0.22859 0.22980 0.23443 0.23839 Eigenvalues --- 0.24067 0.24497 0.24684 0.24945 0.24976 Eigenvalues --- 0.25046 0.25287 0.25695 0.25753 0.26819 Eigenvalues --- 0.27274 0.28092 0.29425 0.30013 0.30664 Eigenvalues --- 0.32590 0.33559 0.34441 0.34456 0.34536 Eigenvalues --- 0.34578 0.34696 0.34804 0.34895 0.35337 Eigenvalues --- 0.35420 0.35458 0.35463 0.35493 0.35499 Eigenvalues --- 0.35696 0.35892 0.35977 0.36594 0.37033 Eigenvalues --- 0.39527 0.40640 0.41384 0.41914 0.42417 Eigenvalues --- 0.42937 0.43869 0.45493 0.45811 0.46679 Eigenvalues --- 0.46720 0.46935 0.47068 0.47504 0.47722 Eigenvalues --- 0.48057 0.48267 0.49280 0.51132 0.52256 Eigenvalues --- 0.52679 0.53999 0.54390 0.56447 0.59562 Eigenvalues --- 0.63562 0.68034 1.26614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.21946886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18605971D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 -0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10934 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 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-1.07469 D48 -0.01480 -0.00000 0.00000 -0.00000 -0.00000 -0.01481 D49 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13958 D50 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 D51 -1.05800 0.00000 0.00000 -0.00000 -0.00000 -1.05800 D52 -2.11352 -0.00000 0.00000 -0.00000 -0.00000 -2.11352 D53 1.04489 -0.00000 0.00000 -0.00000 -0.00000 1.04489 D54 1.00530 0.00000 0.00000 0.00000 0.00000 1.00530 D55 3.10089 0.00000 0.00000 0.00000 0.00000 3.10089 D56 -1.09044 0.00000 0.00000 0.00000 0.00000 -1.09044 D57 -1.13255 -0.00000 0.00000 0.00000 0.00000 -1.13255 D58 0.96304 0.00000 0.00000 0.00000 0.00000 0.96304 D59 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D60 3.08475 -0.00000 0.00000 0.00000 0.00000 3.08475 D61 -1.10285 -0.00000 0.00000 0.00000 0.00000 -1.10285 D62 0.98900 -0.00000 0.00000 0.00000 0.00000 0.98900 D63 2.36158 -0.00000 0.00000 -0.00001 -0.00001 2.36157 D64 -0.80684 -0.00000 0.00000 -0.00001 -0.00001 -0.80685 D65 -1.77325 -0.00000 0.00000 -0.00001 -0.00001 -1.77326 D66 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-0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.365529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963370 7.974695 6.690762 2 9 0 -2.005712 10.809885 2.800685 3 9 0 2.376885 9.376348 -0.045204 4 8 0 1.082205 8.429156 4.468246 5 7 0 1.113722 11.197466 5.094416 6 7 0 2.110730 10.925705 5.960569 7 7 0 2.709664 12.600577 4.564306 8 7 0 -0.487484 7.381425 6.489831 9 7 0 3.762021 4.214158 11.976208 10 6 0 3.041268 11.791819 5.602523 11 6 0 1.488452 12.192844 4.270744 12 6 0 -0.111225 10.433393 5.111896 13 6 0 -0.056025 9.193827 4.178893 14 6 0 -1.351084 8.339117 4.375554 15 6 0 -1.359634 7.114137 3.454090 16 6 0 -1.472870 7.892051 5.805472 17 6 0 -2.183144 7.278346 8.048182 18 6 0 -0.863338 7.033939 7.768629 19 6 0 2.979134 4.695364 11.264641 20 6 0 0.124100 6.441114 8.680367 21 6 0 -0.114185 6.366104 10.060065 22 6 0 0.815958 5.792544 10.910350 23 6 0 2.015207 5.286087 10.390444 24 6 0 2.268729 5.363304 9.014988 25 6 0 1.329038 5.936197 8.173047 26 6 0 0.063086 9.648903 2.729765 27 6 0 1.179774 9.297357 1.971190 28 6 0 1.290970 9.730394 0.659124 29 6 0 0.322974 10.513904 0.051133 30 6 0 -0.795759 10.871924 0.795768 31 6 0 -0.904813 10.438424 2.106543 32 1 0 3.992241 11.844995 6.115371 33 1 0 0.847735 12.585391 3.493333 34 1 0 0.913500 7.994714 5.326202 35 1 0 -2.211898 8.970711 4.138445 36 1 0 -2.733199 7.070683 8.954777 37 1 0 -1.027587 6.775008 10.479592 38 1 0 0.624874 5.741269 11.976805 39 1 0 3.197434 4.972022 8.613620 40 1 0 1.520209 5.990307 7.107172 41 1 0 1.956275 8.687229 2.415417 42 1 0 0.444784 10.833874 -0.977525 43 1 0 -1.585663 11.482753 0.372737 44 1 0 -0.939447 11.086307 4.831000 45 1 0 -0.257528 10.108588 6.143625 46 1 0 -0.475111 6.499507 3.636290 47 1 0 -2.250840 6.507576 3.634408 48 1 0 -1.360412 7.421569 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907964 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436658 3.891311 5.597120 2.838419 0.000000 6 N 5.915076 5.190701 6.208112 3.085068 1.348369 7 N 7.622592 5.343380 5.635067 4.478683 2.190152 8 N 2.553890 5.260148 7.408847 2.765586 4.367289 9 N 9.343900 12.687025 13.156031 9.017600 10.155744 10 C 7.197943 5.855468 6.178408 4.053642 2.080111 11 C 6.593026 4.035200 5.229663 3.790698 1.345227 12 C 4.083228 3.012063 5.822689 2.419819 1.443817 13 C 4.030933 2.883120 4.878049 1.401433 2.494206 14 C 2.844725 3.002240 5.875092 2.436718 3.842160 15 C 3.713297 3.808269 5.596806 2.953026 5.047944 16 C 1.735557 4.222135 7.159201 2.933439 4.256974 17 C 1.713547 6.327675 9.523569 4.980241 5.912153 18 C 2.541054 6.343757 8.777352 4.077289 5.328708 19 C 8.184603 11.570420 12.255077 7.983140 9.155805 20 C 3.980310 7.628428 9.477670 4.755232 6.038317 21 C 4.696555 8.719156 10.834365 6.079142 7.036155 22 C 6.070422 9.944959 11.632038 6.965867 7.945245 23 C 6.760362 10.211983 11.214447 6.769181 7.987803 24 C 6.292555 9.303422 9.909758 5.610717 7.123368 25 C 4.977691 7.983462 8.970634 4.472283 6.099613 26 C 5.258508 2.373359 3.623314 2.355569 3.015537 27 C 6.417899 3.622585 2.346308 2.645483 3.656408 28 C 7.586999 4.076726 1.341878 4.030660 4.674991 29 C 7.831495 3.615303 2.349865 4.943025 5.150461 30 C 6.916894 2.342547 3.606890 4.793846 4.714920 31 C 5.596667 1.353438 4.065411 3.682804 3.684836 32 H 7.980652 6.930659 6.830540 4.780092 3.122100 33 H 6.782815 3.431376 5.015725 4.275479 2.135545 34 H 4.110055 4.777576 5.736063 0.976365 3.217364 35 H 2.840965 2.283567 6.222892 3.354573 4.114859 36 H 2.448669 7.237660 10.603241 6.044147 6.836046 37 H 4.420604 8.729409 11.363482 6.582074 7.289956 38 H 6.768008 10.807962 12.681169 7.988263 8.796382 39 H 7.118212 9.743901 9.749187 5.797422 7.448678 40 H 4.920739 7.362492 7.959627 3.619912 5.597403 41 H 6.556614 4.511258 2.589683 2.246043 3.766726 42 H 8.865272 4.503374 2.593572 5.987103 6.119490 43 H 7.356765 2.554236 4.507039 5.763260 5.446313 44 H 4.151760 2.309872 6.139982 3.358440 2.072981 45 H 3.489189 3.837085 6.765938 2.724385 2.041280 46 H 4.206829 4.649767 5.473892 2.615517 5.169269 47 H 3.464310 4.389197 6.571547 3.936616 5.953736 48 H 4.608594 3.471786 4.877947 3.352111 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426370 6.416303 0.000000 9 N 9.162943 11.241697 7.628251 0.000000 10 C 1.320702 1.357182 5.717603 9.927955 0.000000 11 C 2.201903 1.320524 5.654947 11.322664 2.084632 12 C 2.428930 3.599160 3.369686 10.039905 3.467600 13 C 3.296756 4.404943 2.968398 10.008631 4.285967 14 C 4.602919 5.889426 2.476519 10.046346 5.720084 15 C 5.731833 6.920462 3.169828 10.357013 6.772327 16 C 4.697797 6.419058 1.303868 8.888699 5.968821 17 C 6.008219 8.025154 2.305287 7.756521 7.324423 18 C 5.221110 7.349930 1.377438 6.859215 6.524981 19 C 8.228271 10.366267 6.483145 1.162239 9.078718 20 C 5.608525 7.846405 2.461030 5.390397 6.827374 21 C 6.522735 8.777593 3.730523 4.829850 7.698373 22 C 7.247489 9.497773 4.874884 3.508083 8.313623 23 C 7.172044 9.376989 5.086127 2.591339 8.142576 24 C 6.347814 8.507709 4.248051 3.509883 7.318985 25 C 5.513736 7.703447 2.867342 4.832066 6.620245 26 C 4.032513 4.368329 4.425232 11.345276 4.659871 27 C 4.408326 4.469461 5.183498 11.515524 4.782686 28 C 5.496007 5.049861 6.532817 12.830095 5.634733 29 C 6.187656 5.515363 7.205976 13.918378 6.311903 30 C 5.926697 5.429375 6.685878 13.787728 6.218833 31 C 4.917769 4.876469 5.360281 12.567065 5.442895 32 H 2.099795 2.149816 6.334951 9.624556 1.081753 33 H 3.230629 2.148021 6.151672 12.269057 3.144841 34 H 3.229007 5.002066 1.921695 8.162674 4.361394 35 H 5.082051 6.130176 3.320910 10.942716 6.139864 36 H 6.876781 8.915196 3.348994 7.712111 8.177482 37 H 6.891943 9.104664 4.071566 5.633663 8.093811 38 H 8.079681 10.312206 5.833896 3.489092 9.114801 39 H 6.608022 8.650417 4.888182 3.492866 7.456590 40 H 5.101134 7.181688 2.519355 5.646940 6.183457 41 H 4.195561 4.527650 4.927264 10.708772 4.579665 42 H 7.135893 6.242021 8.279489 14.920587 7.138377 43 H 6.722908 6.104803 7.446188 14.699345 6.989612 44 H 3.256578 3.959817 4.084378 10.971975 4.115712 45 H 2.511939 4.184314 2.758651 9.215210 3.742742 46 H 5.628505 6.944570 2.986741 9.629659 6.651282 47 H 6.629795 7.911762 3.467921 10.535648 7.733247 48 H 6.080009 6.931682 4.176793 11.319266 6.978182 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879777 3.914627 2.559267 1.532888 0.000000 16 C 5.442577 2.965391 2.519490 1.503118 2.479308 17 C 7.204300 4.782149 4.813013 3.912257 4.670205 18 C 6.661862 4.379519 4.266505 3.668016 4.343729 19 C 10.360933 8.962788 8.925031 8.915561 9.256353 20 C 7.374864 5.359818 5.279502 4.930516 5.474339 21 C 8.368726 6.405250 6.525917 6.142993 6.763845 22 C 9.246645 7.484599 7.592206 7.340617 7.878808 23 C 9.242916 7.673301 7.625209 7.538688 7.927441 24 C 8.352203 6.826720 6.592814 6.594153 6.866878 25 C 7.375569 5.627590 5.337023 5.232402 5.557432 26 C 3.298169 2.514032 1.523567 2.534569 2.995633 27 C 3.710401 3.580682 2.532167 3.620004 3.662517 28 C 4.375667 4.720967 3.806715 4.767384 4.656430 29 C 4.688528 5.079993 4.350247 5.121795 5.096048 30 C 4.363245 4.392021 3.848214 4.420222 4.637412 31 C 3.672802 3.108368 2.562049 3.123245 3.615748 32 H 3.129313 4.453988 5.212206 6.623387 7.622728 33 H 1.081194 2.858399 3.576238 4.862505 5.899884 34 H 4.366790 2.653892 1.922022 2.480058 3.073655 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123979 5.740236 5.872314 4.948580 5.669755 37 H 8.615868 6.560157 6.818609 6.309545 7.041515 38 H 10.087218 8.347745 8.555186 8.272378 8.857748 39 H 8.597759 7.282573 6.933646 7.070187 7.209457 40 H 6.820396 5.136508 4.617561 4.606839 4.785551 41 H 3.993799 3.820293 2.723205 3.860304 3.814277 42 H 5.520904 6.127853 5.434079 6.172877 6.060658 43 H 5.014866 5.072943 4.697425 5.095097 5.350760 44 H 2.726354 1.091399 2.187957 2.814947 4.224994 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055757 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594517 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322951 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290044 6.760421 27 C 4.869612 7.232942 6.550393 10.525410 7.367877 28 C 6.123987 8.525267 7.902972 11.860793 8.747645 29 C 6.573552 8.983443 8.548522 12.909429 9.544152 30 C 5.868156 8.211951 7.959615 12.727804 9.090935 31 C 4.526453 6.850058 6.606924 11.486450 7.762236 32 H 6.751980 7.919937 7.032507 8.868967 7.123457 33 H 5.723516 7.622178 7.212803 11.277792 8.073481 34 H 2.436186 4.184682 3.169493 7.100536 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826330 2.738689 2.728249 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631996 2.674342 3.407062 40 H 3.777509 4.032290 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761659 6.903006 42 H 7.638113 10.050431 9.625274 13.927486 10.614804 43 H 6.513100 8.771914 8.660999 13.621292 9.867022 44 H 3.381924 5.137860 5.005711 9.878824 6.125894 45 H 2.550381 3.917346 3.530029 8.124271 4.475607 46 H 2.764064 4.794659 4.184801 8.566124 5.079879 47 H 2.689894 4.481079 4.392494 9.426409 5.577316 48 H 3.434239 5.704172 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033773 9.075257 9.029450 7.920559 6.709407 27 C 8.700372 9.608572 9.363337 8.141111 7.055686 28 C 10.083184 10.991812 10.722639 9.478816 8.417625 29 C 10.843158 11.851450 11.708761 10.519760 9.377263 30 C 10.324444 11.432519 11.452551 10.358164 9.126905 31 C 8.970362 10.102092 10.183129 9.140833 7.877982 32 H 7.901999 8.349416 8.074911 7.306886 6.800042 33 H 9.095427 10.057629 10.110043 9.201436 8.145130 34 H 5.110574 6.003480 5.847817 4.729493 3.537610 35 H 6.800732 8.070152 8.398355 7.541225 6.166401 36 H 2.928708 4.249049 5.271934 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253185 9.046734 8.670196 7.395974 6.411856 42 H 11.920647 12.917986 12.746564 11.537081 10.416435 43 H 11.053944 12.214235 12.317443 11.269095 10.005228 44 H 7.092567 8.250083 8.560371 7.781447 6.545146 45 H 5.418970 6.519377 6.815960 6.094622 4.903528 46 H 6.435290 7.421496 7.300183 6.144103 4.914716 47 H 6.773063 7.928169 8.083021 7.119445 5.808721 48 H 7.826870 8.928788 8.928319 7.816190 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632353 5.619134 6.445078 7.211817 7.222879 33 H 3.133954 3.638453 4.047247 4.051564 3.593591 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295012 8.309026 9.596138 10.023514 9.207200 37 H 8.337186 9.144812 10.514352 11.160471 10.517362 38 H 10.054500 10.633250 12.018598 12.848768 12.383755 39 H 8.143532 8.179325 9.463125 10.596753 10.577015 40 H 5.888143 6.118070 7.457756 8.466640 8.308292 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976793 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321165 3.652282 4.735102 5.441110 5.223926 47 H 4.005068 4.724222 5.637667 5.959450 5.405799 48 H 2.663181 3.187432 3.925587 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483076 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432176 4.992604 4.943485 0.000000 35 H 2.826885 7.117659 4.779480 3.483023 0.000000 36 H 7.847482 8.722833 8.547658 5.226739 5.203740 37 H 9.140221 8.363603 9.278210 5.640295 6.814239 38 H 11.037449 9.107746 10.902337 7.027932 8.939600 39 H 9.436739 7.355999 9.471104 5.015988 8.079454 40 H 7.118481 6.432105 7.550310 2.749108 5.623590 41 H 3.368667 5.273168 4.193618 3.168537 4.519165 42 H 3.389583 7.994748 4.818585 6.929466 6.058257 43 H 2.135477 8.013868 4.107963 6.553552 4.569801 44 H 2.800645 5.152355 2.688982 3.638212 2.564081 45 H 4.101927 4.590909 3.792124 2.551069 3.022428 46 H 4.247333 7.394410 6.229633 2.649469 3.061933 47 H 4.426932 8.580167 6.823555 3.884172 2.514479 48 H 3.065673 7.872798 5.720526 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306859 0.000000 38 H 4.709209 2.457822 0.000000 39 H 6.300252 4.958166 4.303582 0.000000 40 H 4.761547 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808572 10.093138 7.332186 5.429190 42 H 11.086560 12.243684 13.920551 11.572747 9.485727 43 H 9.717747 11.163459 13.134135 11.540355 9.228544 44 H 6.028957 7.106452 9.059750 8.294968 6.099187 45 H 4.822902 5.523256 7.340170 6.664980 4.587920 46 H 5.806161 6.871092 8.446838 6.371390 4.035791 47 H 5.371786 6.958765 8.857344 7.538844 5.152520 48 H 6.700825 8.106801 9.918426 8.081791 5.696707 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976519 4.522264 0.000000 45 H 4.562973 7.192362 6.079097 1.773114 0.000000 46 H 3.491174 6.396892 6.059442 4.762527 4.399947 47 H 4.892509 6.874094 5.986096 4.910841 4.820452 48 H 3.549987 5.132955 4.547083 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916909158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000013 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1615 1399. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1615 1399. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000152 -0.000000315 -0.000000376 2 9 0.000000144 0.000000428 0.000000206 3 9 0.000000428 0.000001048 0.000000283 4 8 0.000000085 0.000000222 0.000000010 5 7 0.000000075 0.000000125 0.000000692 6 7 -0.000000223 0.000000048 0.000000384 7 7 0.000000136 0.000000349 0.000000856 8 7 -0.000000159 -0.000000168 -0.000000267 9 7 -0.000000361 -0.000001097 -0.000000515 10 6 -0.000000146 -0.000000071 0.000000978 11 6 -0.000000247 0.000000020 0.000000743 12 6 0.000000021 0.000000120 0.000000334 13 6 0.000000027 0.000000301 0.000000021 14 6 0.000000047 0.000000108 -0.000000178 15 6 0.000000210 0.000000337 -0.000000374 16 6 0.000000152 -0.000000155 -0.000000144 17 6 -0.000000156 -0.000000546 -0.000000393 18 6 -0.000000009 -0.000000438 -0.000000504 19 6 -0.000000419 -0.000000927 -0.000000565 20 6 -0.000000187 -0.000000608 -0.000000417 21 6 -0.000000291 -0.000000852 -0.000000426 22 6 -0.000000287 -0.000001025 -0.000000472 23 6 -0.000000239 -0.000000877 -0.000000435 24 6 -0.000000176 -0.000000582 -0.000000360 25 6 -0.000000165 -0.000000444 -0.000000406 26 6 0.000000204 0.000000460 0.000000180 27 6 0.000000187 0.000000670 0.000000258 28 6 0.000000307 0.000000896 0.000000342 29 6 0.000000371 0.000000982 0.000000339 30 6 0.000000252 0.000000830 0.000000375 31 6 0.000000242 0.000000545 0.000000282 32 1 -0.000000106 0.000000010 0.000000885 33 1 0.000000043 0.000000397 0.000000748 34 1 0.000000039 -0.000000003 -0.000000009 35 1 0.000000093 0.000000153 -0.000000103 36 1 -0.000000259 -0.000000732 -0.000000474 37 1 -0.000000351 -0.000000973 -0.000000423 38 1 -0.000000434 -0.000001191 -0.000000501 39 1 -0.000000150 -0.000000464 -0.000000429 40 1 -0.000000048 -0.000000248 -0.000000351 41 1 0.000000225 0.000000599 0.000000140 42 1 0.000000423 0.000001179 0.000000418 43 1 0.000000304 0.000000879 0.000000381 44 1 -0.000000011 0.000000067 0.000000396 45 1 -0.000000076 -0.000000133 0.000000197 46 1 0.000000184 0.000000315 -0.000000435 47 1 0.000000193 0.000000255 -0.000000568 48 1 0.000000262 0.000000508 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001191 RMS 0.000000454 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 0.000000043 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= -4.00D-11 DEPred=-9.37D-12 R= 4.27D+00 Trust test= 4.27D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 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 --- 0.00215 0.00317 0.00323 0.00387 0.00752 Eigenvalues --- 0.00949 0.01029 0.01180 0.01435 0.01641 Eigenvalues --- 0.01804 0.01898 0.02047 0.02076 0.02078 Eigenvalues --- 0.02139 0.02149 0.02175 0.02185 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02235 0.02241 Eigenvalues --- 0.02252 0.02264 0.02273 0.02294 0.02409 Eigenvalues --- 0.02426 0.02500 0.03146 0.04610 0.04715 Eigenvalues --- 0.04880 0.05035 0.05442 0.05531 0.05594 Eigenvalues --- 0.05653 0.05919 0.06047 0.06693 0.07370 Eigenvalues --- 0.07390 0.08479 0.08848 0.09757 0.12717 Eigenvalues --- 0.15109 0.15270 0.15767 0.15895 0.15948 Eigenvalues --- 0.15979 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16024 0.16050 0.16146 0.16888 0.18300 Eigenvalues --- 0.19069 0.19566 0.20881 0.21662 0.22114 Eigenvalues --- 0.22196 0.22828 0.22982 0.23446 0.23838 Eigenvalues --- 0.24058 0.24486 0.24697 0.24946 0.24971 Eigenvalues --- 0.25047 0.25287 0.25706 0.25764 0.26850 Eigenvalues --- 0.27298 0.28105 0.29427 0.30054 0.30715 Eigenvalues --- 0.32610 0.33542 0.34435 0.34455 0.34537 Eigenvalues --- 0.34583 0.34691 0.34806 0.34888 0.35337 Eigenvalues --- 0.35420 0.35458 0.35466 0.35493 0.35501 Eigenvalues --- 0.35698 0.35893 0.35976 0.36586 0.37036 Eigenvalues --- 0.39519 0.40638 0.41361 0.41892 0.42422 Eigenvalues --- 0.42985 0.43847 0.45501 0.45953 0.46681 Eigenvalues --- 0.46738 0.46923 0.47115 0.47511 0.47765 Eigenvalues --- 0.48060 0.48280 0.49464 0.51087 0.52146 Eigenvalues --- 0.52874 0.54018 0.54358 0.56436 0.59617 Eigenvalues --- 0.63824 0.68034 1.26589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.45692879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15045330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10934 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92755 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15863 A42 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 -0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 -0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 -0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 -0.00000 0.00000 -0.00001 -0.00001 3.11769 D3 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11194 0.00000 0.00000 -0.00000 -0.00000 -3.11195 D5 1.26012 0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00002 -0.00002 -1.57248 D15 2.56493 -0.00000 0.00000 -0.00002 -0.00002 2.56491 D16 0.52385 -0.00000 0.00000 -0.00002 -0.00002 0.52383 D17 1.52624 -0.00000 0.00000 -0.00002 -0.00002 1.52622 D18 -0.61956 -0.00000 0.00000 -0.00002 -0.00002 -0.61958 D19 -2.66063 -0.00000 0.00000 -0.00002 -0.00002 -2.66066 D20 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 -0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12468 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D30 0.91530 -0.00000 0.00000 -0.00001 -0.00001 0.91529 D31 3.03274 -0.00000 0.00000 -0.00001 -0.00001 3.03274 D32 -1.13711 -0.00000 0.00000 -0.00001 -0.00001 -1.13712 D33 3.04566 -0.00000 0.00000 -0.00001 -0.00001 3.04566 D34 -1.12008 -0.00000 0.00000 -0.00000 -0.00000 -1.12008 D35 0.99326 -0.00000 0.00000 -0.00000 -0.00000 0.99325 D36 -1.14883 -0.00000 0.00000 -0.00000 -0.00000 -1.14883 D37 0.96861 -0.00000 0.00000 -0.00000 -0.00000 0.96861 D38 3.08195 0.00000 0.00000 -0.00000 -0.00000 3.08195 D39 -1.04907 0.00000 0.00000 -0.00000 -0.00000 -1.04907 D40 1.07927 -0.00000 0.00000 -0.00000 -0.00000 1.07927 D41 -3.13973 0.00000 0.00000 -0.00000 -0.00000 -3.13973 D42 3.12177 0.00000 0.00000 -0.00000 -0.00000 3.12177 D43 -1.03307 -0.00000 0.00000 -0.00000 -0.00000 -1.03307 D44 1.03112 0.00000 0.00000 -0.00000 -0.00000 1.03111 D45 1.01597 -0.00000 0.00000 -0.00000 -0.00000 1.01597 D46 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D47 -1.07469 -0.00000 0.00000 -0.00000 -0.00000 -1.07469 D48 -0.01481 0.00000 0.00000 0.00000 0.00000 -0.01480 D49 -3.13958 -0.00000 0.00000 0.00000 0.00000 -3.13958 D50 2.06678 -0.00000 0.00000 0.00000 0.00000 2.06678 D51 -1.05800 -0.00000 0.00000 0.00000 0.00000 -1.05800 D52 -2.11352 0.00000 0.00000 0.00000 0.00000 -2.11352 D53 1.04489 0.00000 0.00000 0.00000 0.00000 1.04489 D54 1.00530 -0.00000 0.00000 0.00000 0.00000 1.00530 D55 3.10089 0.00000 0.00000 -0.00000 -0.00000 3.10089 D56 -1.09044 -0.00000 0.00000 -0.00000 -0.00000 -1.09044 D57 -1.13255 -0.00000 0.00000 -0.00000 -0.00000 -1.13255 D58 0.96304 -0.00000 0.00000 -0.00000 -0.00000 0.96304 D59 3.05489 -0.00000 0.00000 -0.00000 -0.00000 3.05489 D60 3.08475 0.00000 0.00000 0.00000 0.00000 3.08475 D61 -1.10285 0.00000 0.00000 -0.00000 -0.00000 -1.10285 D62 0.98900 0.00000 0.00000 -0.00000 -0.00000 0.98900 D63 2.36157 0.00000 0.00000 0.00002 0.00002 2.36159 D64 -0.80685 0.00000 0.00000 0.00001 0.00001 -0.80684 D65 -1.77326 0.00000 0.00000 0.00002 0.00002 -1.77325 D66 1.34150 0.00000 0.00000 0.00001 0.00001 1.34151 D67 0.30085 0.00000 0.00000 0.00001 0.00001 0.30086 D68 -2.86758 -0.00000 0.00000 0.00001 0.00001 -2.86757 D69 -0.01272 -0.00000 0.00000 0.00000 0.00000 -0.01272 D70 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D71 3.10374 -0.00000 0.00000 0.00000 0.00000 3.10374 D72 -0.02226 0.00000 0.00000 0.00000 0.00000 -0.02226 D73 2.87517 0.00000 0.00000 0.00002 0.00002 2.87519 D74 -0.26814 0.00000 0.00000 0.00002 0.00002 -0.26812 D75 -0.28281 0.00000 0.00000 0.00003 0.00003 -0.28279 D76 2.85706 0.00000 0.00000 0.00003 0.00003 2.85708 D77 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D78 -0.03126 0.00000 0.00000 0.00000 0.00000 -0.03126 D79 -0.01059 -0.00000 0.00000 0.00000 0.00000 -0.01059 D80 3.11204 0.00000 0.00000 0.00000 0.00000 3.11204 D81 -3.13240 -0.00000 0.00000 -0.00000 -0.00000 -3.13241 D82 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D83 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D84 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 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=-1.319309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963376 7.974684 6.690760 2 9 0 -2.005712 10.809896 2.800686 3 9 0 2.376872 9.376332 -0.045211 4 8 0 1.082200 8.429159 4.468246 5 7 0 1.113731 11.197461 5.094417 6 7 0 2.110725 10.925704 5.960586 7 7 0 2.709694 12.600547 4.564305 8 7 0 -0.487485 7.381434 6.489833 9 7 0 3.762031 4.214177 11.976209 10 6 0 3.041276 11.791804 5.602540 11 6 0 1.488483 12.192821 4.270732 12 6 0 -0.111222 10.433399 5.111894 13 6 0 -0.056029 9.193831 4.178893 14 6 0 -1.351089 8.339125 4.375557 15 6 0 -1.359646 7.114146 3.454091 16 6 0 -1.472873 7.892056 5.805474 17 6 0 -2.183148 7.278334 8.048179 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979141 4.695380 11.264642 20 6 0 0.124100 6.441116 8.680366 21 6 0 -0.114201 6.366070 10.060060 22 6 0 0.815944 5.792514 10.910345 23 6 0 2.015213 5.286097 10.390445 24 6 0 2.268750 5.363350 9.014994 25 6 0 1.329056 5.936238 8.173052 26 6 0 0.063081 9.648905 2.729764 27 6 0 1.179765 9.297351 1.971187 28 6 0 1.290960 9.730385 0.659120 29 6 0 0.322967 10.513899 0.051130 30 6 0 -0.795763 10.871925 0.795767 31 6 0 -0.904816 10.438429 2.106543 32 1 0 3.992242 11.844979 6.115399 33 1 0 0.847780 12.585361 3.493306 34 1 0 0.913496 7.994718 5.326202 35 1 0 -2.211902 8.970721 4.138452 36 1 0 -2.733205 7.070664 8.954771 37 1 0 -1.027619 6.774941 10.479584 38 1 0 0.624846 5.741210 11.976796 39 1 0 3.197470 4.972100 8.613629 40 1 0 1.520241 5.990376 7.107182 41 1 0 1.956265 8.687219 2.415413 42 1 0 0.444775 10.833865 -0.977530 43 1 0 -1.585664 11.482757 0.372736 44 1 0 -0.939440 11.086319 4.830998 45 1 0 -0.257528 10.108595 6.143624 46 1 0 -0.475125 6.499513 3.636287 47 1 0 -2.250853 6.507587 3.634412 48 1 0 -1.360428 7.421579 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907976 0.000000 3 F 8.709544 5.418604 0.000000 4 O 4.638190 4.240739 4.790052 0.000000 5 N 5.436673 3.891315 5.597125 2.838412 0.000000 6 N 5.915080 5.190707 6.208138 3.085074 1.348369 7 N 7.622608 5.343392 5.635066 4.478665 2.190152 8 N 2.553890 5.260149 7.408843 2.765584 4.367281 9 N 9.343901 12.687024 13.156026 9.017598 10.155728 10 C 7.197950 5.855478 6.178432 4.053639 2.080111 11 C 6.593046 4.035209 5.229647 3.790676 1.345227 12 C 4.083243 3.012063 5.822691 2.419818 1.443817 13 C 4.030938 2.883120 4.878049 1.401433 2.494205 14 C 2.844723 3.002242 5.875090 2.436718 3.842159 15 C 3.713287 3.808268 5.596799 2.953029 5.047943 16 C 1.735557 4.222139 7.159198 2.933438 4.256974 17 C 1.713547 6.327685 9.523567 4.980243 5.912164 18 C 2.541054 6.343762 8.777348 4.077289 5.328708 19 C 8.184604 11.570420 12.255072 7.983138 9.155790 20 C 3.980310 7.628432 9.477667 4.755232 6.038313 21 C 4.696554 8.719170 10.834372 6.079153 7.036176 22 C 6.070422 9.944970 11.632044 6.965876 7.945259 23 C 6.760363 10.211984 11.214442 6.769179 7.987791 24 C 6.292557 9.303414 9.909743 5.610704 7.123331 25 C 4.977693 7.983454 8.970619 4.472268 6.099576 26 C 5.258512 2.373359 3.623314 2.355569 3.015540 27 C 6.417900 3.622585 2.346308 2.645482 3.656412 28 C 7.586999 4.076726 1.341879 4.030659 4.674996 29 C 7.831498 3.615303 2.349865 4.943024 5.150468 30 C 6.916900 2.342547 3.606890 4.793845 4.714927 31 C 5.596674 1.353438 4.065411 3.682803 3.684841 32 H 7.980655 6.930669 6.830575 4.780093 3.122100 33 H 6.782843 3.431386 5.015684 4.275450 2.135545 34 H 4.110056 4.777576 5.736061 0.976365 3.217357 35 H 2.840965 2.283571 6.222893 3.354574 4.114861 36 H 2.448668 7.237670 10.603238 6.044149 6.836060 37 H 4.420602 8.729433 11.363498 6.582094 7.289999 38 H 6.768007 10.807979 12.681181 7.988277 8.796410 39 H 7.118214 9.743884 9.749162 5.797399 7.448621 40 H 4.920743 7.362474 7.959600 3.619879 5.597339 41 H 6.556612 4.511258 2.589682 2.246042 3.766728 42 H 8.865274 4.503374 2.593573 5.987102 6.119497 43 H 7.356772 2.554236 4.507039 5.763260 5.446320 44 H 4.151783 2.309873 6.139982 3.358439 2.072982 45 H 3.489204 3.837082 6.765940 2.724384 2.041278 46 H 4.206819 4.649766 5.473883 2.615520 5.169267 47 H 3.464293 4.389197 6.571541 3.936618 5.953735 48 H 4.608584 3.471783 4.877942 3.352116 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426358 6.416288 0.000000 9 N 9.162921 11.241661 7.628251 0.000000 10 C 1.320702 1.357182 5.717587 9.927919 0.000000 11 C 2.201903 1.320524 5.654935 11.322638 2.084633 12 C 2.428929 3.599161 3.369685 10.039902 3.467600 13 C 3.296762 4.404938 2.968397 10.008630 4.285970 14 C 4.602919 5.889423 2.476519 10.046348 5.720084 15 C 5.731838 6.920455 3.169832 10.357021 6.772329 16 C 4.697792 6.419054 1.303868 8.888699 5.968816 17 C 6.008219 8.025163 2.305286 7.756522 7.324423 18 C 5.221102 7.349925 1.377438 6.859216 6.524971 19 C 8.228249 10.366233 6.483146 1.162239 9.078684 20 C 5.608512 7.846391 2.461030 5.390397 6.827357 21 C 6.522748 8.777609 3.730526 4.829849 7.698384 22 C 7.247496 9.497780 4.874886 3.508082 8.313626 23 C 7.172024 9.376961 5.086128 2.591339 8.142547 24 C 6.347767 8.507648 4.248050 3.509883 7.318925 25 C 5.513690 7.703391 2.867340 4.832066 6.620188 26 C 4.032527 4.368329 4.425231 11.345274 4.659883 27 C 4.408347 4.469457 5.183495 11.515520 4.782703 28 C 5.496030 5.049862 6.532814 12.830091 5.634755 29 C 6.187677 5.515371 7.205975 13.918375 6.311926 30 C 5.926713 5.429387 6.685877 13.787726 6.218851 31 C 4.917781 4.876477 5.360281 12.567063 5.442909 32 H 2.099795 2.149816 6.334934 9.624511 1.081753 33 H 3.230629 2.148021 6.151663 12.269035 3.144841 34 H 3.229006 5.002048 1.921692 8.162673 4.361385 35 H 5.082051 6.130179 3.320910 10.942716 6.139865 36 H 6.876783 8.915210 3.348994 7.712114 8.177485 37 H 6.891979 9.104709 4.071571 5.633662 8.093849 38 H 8.079702 10.312232 5.833899 3.489091 9.114821 39 H 6.607954 8.650328 4.888179 3.492866 7.456503 40 H 5.101060 7.181601 2.519350 5.646940 6.183370 41 H 4.195583 4.527640 4.927259 10.708768 4.579681 42 H 7.135915 6.242031 8.279487 14.920583 7.138402 43 H 6.722922 6.104819 7.446189 14.699343 6.989631 44 H 3.256574 3.959822 4.084381 10.971973 4.115712 45 H 2.511930 4.184314 2.758649 9.215208 3.742736 46 H 5.628512 6.944559 2.986748 9.629670 6.651283 47 H 6.629797 7.911757 3.467926 10.535658 7.733247 48 H 6.080018 6.931678 4.176797 11.319275 6.978188 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374594 1.552438 0.000000 14 C 4.788019 2.542724 1.564091 0.000000 15 C 5.879768 3.914628 2.559267 1.532888 0.000000 16 C 5.442576 2.965395 2.519490 1.503118 2.479307 17 C 7.204315 4.782163 4.813018 3.912256 4.670198 18 C 6.661862 4.379526 4.266507 3.668016 4.343729 19 C 10.360910 8.962785 8.925030 8.915563 9.256360 20 C 7.374857 5.359822 5.279503 4.930517 5.474342 21 C 8.368748 6.405273 6.525929 6.142997 6.763843 22 C 9.246658 7.484616 7.592216 7.340621 7.878808 23 C 9.242897 7.673300 7.625208 7.538689 7.927448 24 C 8.352155 6.826701 6.592803 6.594152 6.866890 25 C 7.375523 5.627570 5.337011 5.232400 5.557443 26 C 3.298161 2.514032 1.523566 2.534568 2.995631 27 C 3.710385 3.580683 2.532167 3.620002 3.662512 28 C 4.375654 4.720969 3.806714 4.767383 4.656424 29 C 4.688524 5.079994 4.350247 5.121794 5.096043 30 C 4.363247 4.392022 3.848213 4.420222 4.637409 31 C 3.672803 3.108368 2.562049 3.123246 3.615746 32 H 3.129314 4.453988 5.212211 6.623387 7.622733 33 H 1.081193 2.858400 3.576223 4.862500 5.899869 34 H 4.366772 2.653892 1.922022 2.480058 3.073659 35 H 4.908388 2.738589 2.167764 1.093678 2.154428 36 H 8.123999 5.740251 5.872319 4.948579 5.669747 37 H 8.615917 6.560198 6.818631 6.309552 7.041509 38 H 10.087248 8.347773 8.555202 8.272383 8.857745 39 H 8.597686 7.282540 6.933626 7.070185 7.209473 40 H 6.820321 5.136467 4.617535 4.606835 4.785570 41 H 3.993779 3.820295 2.723205 3.860301 3.814273 42 H 5.520900 6.127854 5.434079 6.172876 6.060653 43 H 5.014873 5.072943 4.697424 5.095098 5.350757 44 H 2.726362 1.091399 2.187959 2.814952 4.224997 45 H 3.301556 1.091498 2.176594 2.730011 4.173125 46 H 6.055743 4.217261 2.780182 2.167488 1.092404 47 H 6.834428 4.708818 3.511356 2.171037 1.093014 48 H 5.861760 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719759 3.026621 2.501583 3.716314 1.402132 22 C 5.975489 4.403886 3.772468 2.451255 2.423250 23 C 6.322951 5.203984 4.267896 1.429100 2.799061 24 C 5.540317 4.941791 3.762217 2.451888 2.423444 25 C 4.157097 3.761967 2.484976 3.717585 1.401496 26 C 3.860786 6.241049 5.752083 10.290042 6.760422 27 C 4.869610 7.232941 6.550392 10.525407 7.367876 28 C 6.123985 8.525267 7.902970 11.860790 8.747643 29 C 6.573552 8.983445 8.548522 12.909426 9.544152 30 C 5.868157 8.211956 7.959617 12.727803 9.090937 31 C 4.526455 6.850064 6.606927 11.486449 7.762238 32 H 6.751973 7.919933 7.032492 8.868925 7.123434 33 H 5.723518 7.622199 7.212808 11.277773 8.073478 34 H 2.436185 4.184683 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214652 6.603664 2.938677 37 H 4.826334 2.738683 2.728250 4.582033 2.162193 38 H 6.863802 5.067703 4.646990 2.672757 3.406914 39 H 6.182555 5.881285 4.631996 2.674342 3.407062 40 H 3.777507 4.032295 2.684770 4.592372 2.151113 41 H 4.887104 7.130760 6.272194 9.761655 6.903003 42 H 7.638113 10.050433 9.625273 13.927483 10.614803 43 H 6.513102 8.771920 8.661002 13.621291 9.867024 44 H 3.381933 5.137880 5.005722 9.878824 6.125901 45 H 2.550383 3.917361 3.530037 8.124269 4.475612 46 H 2.764064 4.794652 4.184801 8.566133 5.079883 47 H 2.689892 4.481068 4.392492 9.426417 5.577318 48 H 3.434239 5.704166 5.400073 10.234690 6.522224 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033784 9.075267 9.029448 7.920547 6.709394 27 C 8.700381 9.608579 9.363334 8.141097 7.055671 28 C 10.083193 10.991819 10.722636 9.478802 8.417611 29 C 10.843168 11.851458 11.708759 10.519747 9.377250 30 C 10.324456 11.432529 11.452550 10.358153 9.126894 31 C 8.970375 10.102102 10.183129 9.140823 7.877972 32 H 7.902004 8.349413 8.074874 7.306817 6.799979 33 H 9.095452 10.057646 10.110028 9.201392 8.145089 34 H 5.110585 6.003488 5.847817 4.729481 3.537596 35 H 6.800736 8.070154 8.398355 7.541222 6.166399 36 H 2.928703 4.249047 5.271936 5.285651 4.289519 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253193 9.046741 8.670192 7.395959 6.411840 42 H 11.920657 12.917994 12.746562 11.537068 10.416422 43 H 11.053956 12.214246 12.317443 11.269085 10.005219 44 H 7.092592 8.250103 8.560373 7.781431 6.545130 45 H 5.418995 6.519396 6.815961 6.094604 4.903508 46 H 6.435288 7.421497 7.300192 6.144119 4.914731 47 H 6.773054 7.928164 8.083027 7.119463 5.808739 48 H 7.826869 8.928790 8.928325 7.816201 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632369 5.619158 6.445109 7.211847 7.222902 33 H 3.133931 3.638416 4.047210 4.051538 3.593579 34 H 3.193905 3.608861 4.993663 5.875490 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097996 36 H 7.295016 8.309026 9.596138 10.023517 9.207205 37 H 8.337207 9.144830 10.514370 11.160491 10.517384 38 H 10.054515 10.633263 12.018611 12.848782 12.383771 39 H 8.143512 8.179301 9.463101 10.596731 10.576995 40 H 5.888118 6.118043 7.457730 8.466617 8.308270 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976793 4.043476 45 H 3.459559 4.486999 5.711449 6.133492 5.428807 46 H 3.321162 3.652275 4.735094 5.441102 5.223921 47 H 4.005066 4.724218 5.637662 5.959446 5.405797 48 H 2.663179 3.187429 3.925583 4.235469 3.849012 31 32 33 34 35 31 C 0.000000 32 H 6.483093 0.000000 33 H 3.099035 4.160671 0.000000 34 H 4.432176 4.992597 4.943463 0.000000 35 H 2.826888 7.117660 4.779486 3.483022 0.000000 36 H 7.847489 8.722830 8.547686 5.226741 5.203740 37 H 9.140243 8.363636 9.278264 5.640313 6.814245 38 H 11.037465 9.107761 10.902371 7.027946 8.939604 39 H 9.436720 7.355901 9.471035 5.015969 8.079449 40 H 7.118459 6.432014 7.550240 2.749075 5.623585 41 H 3.368667 5.273192 4.193578 3.168535 4.519165 42 H 3.389583 7.994781 4.818560 6.929465 6.058260 43 H 2.135477 8.013890 4.107961 6.553552 4.569805 44 H 2.800645 5.152353 2.688996 3.638213 2.564085 45 H 4.101925 4.590901 3.792131 2.551069 3.022424 46 H 4.247330 7.394415 6.229611 2.649474 3.061933 47 H 4.426931 8.580168 6.823545 3.884175 2.514478 48 H 3.065669 7.872808 5.720507 3.745647 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306844 0.000000 38 H 4.709203 2.457821 0.000000 39 H 6.300259 4.958166 4.303582 0.000000 40 H 4.761556 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808588 10.093150 7.332161 5.429159 42 H 11.086562 12.243704 13.920565 11.572725 9.485704 43 H 9.717754 11.163482 13.134151 11.540337 9.228524 44 H 6.028979 7.106496 9.059780 8.294938 6.099154 45 H 4.822920 5.523300 7.340200 6.664948 4.587879 46 H 5.806153 6.871086 8.446836 6.371411 4.035816 47 H 5.371772 6.958747 8.857333 7.538870 5.152551 48 H 6.700817 8.106797 9.918425 8.081806 5.696723 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469433 5.976519 4.522264 0.000000 45 H 4.562975 7.192362 6.079097 1.773114 0.000000 46 H 3.491167 6.396885 6.059438 4.762531 4.399949 47 H 4.892504 6.874089 5.986094 4.910846 4.820450 48 H 3.549986 5.132950 4.547079 4.414829 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307191 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918594550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000015 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3112 1482. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000059 -0.000000328 -0.000000170 2 9 0.000000140 0.000000405 0.000000264 3 9 0.000000364 0.000001085 0.000000315 4 8 0.000000150 0.000000175 -0.000000256 5 7 -0.000000162 -0.000000088 0.000000342 6 7 -0.000000069 0.000000123 0.000000991 7 7 -0.000000239 0.000000170 0.000000947 8 7 -0.000000075 -0.000000153 -0.000000428 9 7 -0.000000436 -0.000001044 -0.000000567 10 6 -0.000000005 -0.000000092 0.000000478 11 6 0.000000073 0.000000522 0.000000934 12 6 0.000000157 -0.000000082 0.000000181 13 6 0.000000149 0.000000317 0.000000194 14 6 0.000000189 0.000000016 -0.000000189 15 6 0.000000144 0.000000314 -0.000000332 16 6 -0.000000003 -0.000000180 -0.000000320 17 6 -0.000000201 -0.000000469 -0.000000574 18 6 -0.000000251 -0.000000550 -0.000000001 19 6 -0.000000238 -0.000001062 -0.000000460 20 6 -0.000000191 -0.000000541 -0.000000412 21 6 -0.000000316 -0.000000838 -0.000000503 22 6 -0.000000260 -0.000000986 -0.000000532 23 6 -0.000000349 -0.000000822 -0.000000354 24 6 -0.000000290 -0.000000549 -0.000000512 25 6 -0.000000059 -0.000000507 -0.000000366 26 6 0.000000213 0.000000493 0.000000149 27 6 0.000000321 0.000000618 0.000000183 28 6 0.000000282 0.000000923 0.000000235 29 6 0.000000435 0.000000986 0.000000353 30 6 0.000000299 0.000000796 0.000000382 31 6 0.000000064 0.000000645 0.000000138 32 1 -0.000000171 -0.000000023 0.000000878 33 1 0.000000036 0.000000384 0.000000810 34 1 -0.000000059 -0.000000023 0.000000215 35 1 0.000000093 0.000000241 -0.000000128 36 1 -0.000000174 -0.000000754 -0.000000494 37 1 -0.000000329 -0.000000925 -0.000000414 38 1 -0.000000413 -0.000001166 -0.000000473 39 1 -0.000000129 -0.000000517 -0.000000417 40 1 -0.000000059 -0.000000289 -0.000000402 41 1 0.000000204 0.000000624 0.000000178 42 1 0.000000436 0.000001165 0.000000448 43 1 0.000000292 0.000000868 0.000000403 44 1 -0.000000042 0.000000101 0.000000306 45 1 -0.000000164 -0.000000095 0.000000332 46 1 0.000000226 0.000000335 -0.000000429 47 1 0.000000199 0.000000256 -0.000000577 48 1 0.000000277 0.000000522 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001166 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000058 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 47 DE= -4.55D-13 DEPred=-1.32D-11 R= 3.45D-02 Trust test= 3.45D-02 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 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 --- 0.00219 0.00305 0.00328 0.00411 0.00763 Eigenvalues --- 0.00959 0.01033 0.01165 0.01424 0.01641 Eigenvalues --- 0.01804 0.01897 0.02046 0.02076 0.02078 Eigenvalues --- 0.02139 0.02151 0.02175 0.02185 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02235 0.02241 Eigenvalues --- 0.02254 0.02263 0.02272 0.02294 0.02419 Eigenvalues --- 0.02424 0.02500 0.03144 0.04618 0.04720 Eigenvalues --- 0.04881 0.05036 0.05451 0.05558 0.05597 Eigenvalues --- 0.05804 0.05900 0.06038 0.06702 0.07322 Eigenvalues --- 0.07397 0.08474 0.08833 0.09755 0.12703 Eigenvalues --- 0.15065 0.15247 0.15809 0.15880 0.15943 Eigenvalues --- 0.15976 0.16001 0.16002 0.16007 0.16013 Eigenvalues --- 0.16025 0.16048 0.16140 0.16873 0.18346 Eigenvalues --- 0.19032 0.19525 0.20789 0.21683 0.22107 Eigenvalues --- 0.22267 0.22857 0.22984 0.23444 0.23834 Eigenvalues --- 0.24068 0.24486 0.24690 0.24940 0.24968 Eigenvalues --- 0.25049 0.25273 0.25711 0.25758 0.26805 Eigenvalues --- 0.27272 0.28126 0.29429 0.30075 0.30654 Eigenvalues --- 0.32645 0.33549 0.34428 0.34457 0.34536 Eigenvalues --- 0.34576 0.34697 0.34803 0.34865 0.35337 Eigenvalues --- 0.35420 0.35459 0.35465 0.35493 0.35500 Eigenvalues --- 0.35698 0.35890 0.35979 0.36578 0.37040 Eigenvalues --- 0.39537 0.40681 0.41334 0.41883 0.42422 Eigenvalues --- 0.42935 0.43836 0.45492 0.45883 0.46692 Eigenvalues --- 0.46738 0.46933 0.47069 0.47504 0.47743 Eigenvalues --- 0.48062 0.48288 0.49285 0.51098 0.52090 Eigenvalues --- 0.52663 0.53984 0.54368 0.56428 0.59565 Eigenvalues --- 0.63683 0.68011 1.26584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.72892502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19136154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10934 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15863 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14049 -0.00000 0.00000 0.00000 0.00000 2.14049 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 -0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00001 0.00001 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11195 0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 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0.00000 0.00000 3.14116 D85 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 -0.00000 -0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.572208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963370 7.974695 6.690762 2 9 0 -2.005712 10.809885 2.800685 3 9 0 2.376885 9.376348 -0.045204 4 8 0 1.082205 8.429156 4.468246 5 7 0 1.113723 11.197466 5.094416 6 7 0 2.110731 10.925704 5.960567 7 7 0 2.709664 12.600578 4.564306 8 7 0 -0.487484 7.381425 6.489831 9 7 0 3.762021 4.214158 11.976208 10 6 0 3.041269 11.791819 5.602521 11 6 0 1.488452 12.192845 4.270744 12 6 0 -0.111224 10.433393 5.111896 13 6 0 -0.056025 9.193827 4.178893 14 6 0 -1.351084 8.339117 4.375554 15 6 0 -1.359634 7.114137 3.454090 16 6 0 -1.472870 7.892051 5.805472 17 6 0 -2.183144 7.278346 8.048182 18 6 0 -0.863338 7.033939 7.768629 19 6 0 2.979134 4.695364 11.264641 20 6 0 0.124099 6.441114 8.680367 21 6 0 -0.114185 6.366103 10.060065 22 6 0 0.815958 5.792544 10.910350 23 6 0 2.015207 5.286087 10.390444 24 6 0 2.268729 5.363305 9.014988 25 6 0 1.329038 5.936197 8.173047 26 6 0 0.063086 9.648903 2.729765 27 6 0 1.179774 9.297357 1.971190 28 6 0 1.290970 9.730394 0.659124 29 6 0 0.322974 10.513904 0.051133 30 6 0 -0.795759 10.871924 0.795768 31 6 0 -0.904813 10.438424 2.106543 32 1 0 3.992242 11.844994 6.115368 33 1 0 0.847734 12.585392 3.493335 34 1 0 0.913500 7.994714 5.326202 35 1 0 -2.211897 8.970711 4.138445 36 1 0 -2.733199 7.070682 8.954777 37 1 0 -1.027588 6.775007 10.479592 38 1 0 0.624873 5.741267 11.976805 39 1 0 3.197434 4.972023 8.613621 40 1 0 1.520209 5.990308 7.107173 41 1 0 1.956275 8.687229 2.415417 42 1 0 0.444784 10.833874 -0.977525 43 1 0 -1.585663 11.482753 0.372737 44 1 0 -0.939446 11.086307 4.831000 45 1 0 -0.257528 10.108588 6.143625 46 1 0 -0.475111 6.499508 3.636290 47 1 0 -2.250840 6.507576 3.634408 48 1 0 -1.360413 7.421569 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907964 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436659 3.891310 5.597120 2.838419 0.000000 6 N 5.915078 5.190701 6.208111 3.085068 1.348369 7 N 7.622593 5.343380 5.635067 4.478684 2.190152 8 N 2.553890 5.260148 7.408847 2.765586 4.367289 9 N 9.343900 12.687024 13.156031 9.017600 10.155744 10 C 7.197944 5.855468 6.178407 4.053642 2.080111 11 C 6.593026 4.035199 5.229663 3.790699 1.345227 12 C 4.083228 3.012064 5.822689 2.419819 1.443817 13 C 4.030933 2.883120 4.878049 1.401433 2.494206 14 C 2.844725 3.002240 5.875092 2.436718 3.842160 15 C 3.713297 3.808269 5.596806 2.953026 5.047944 16 C 1.735557 4.222135 7.159201 2.933439 4.256974 17 C 1.713547 6.327676 9.523569 4.980242 5.912154 18 C 2.541054 6.343757 8.777352 4.077290 5.328709 19 C 8.184603 11.570420 12.255077 7.983140 9.155805 20 C 3.980310 7.628428 9.477670 4.755232 6.038318 21 C 4.696555 8.719156 10.834366 6.079143 7.036156 22 C 6.070422 9.944959 11.632039 6.965868 7.945246 23 C 6.760362 10.211983 11.214447 6.769181 7.987803 24 C 6.292555 9.303422 9.909758 5.610717 7.123367 25 C 4.977691 7.983462 8.970634 4.472283 6.099613 26 C 5.258508 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645483 3.656408 28 C 7.586999 4.076726 1.341878 4.030660 4.674990 29 C 7.831495 3.615303 2.349865 4.943025 5.150461 30 C 6.916894 2.342547 3.606890 4.793846 4.714920 31 C 5.596667 1.353438 4.065411 3.682804 3.684836 32 H 7.980654 6.930659 6.830538 4.780092 3.122100 33 H 6.782815 3.431376 5.015728 4.275480 2.135545 34 H 4.110055 4.777576 5.736063 0.976365 3.217364 35 H 2.840965 2.283567 6.222892 3.354573 4.114859 36 H 2.448669 7.237660 10.603241 6.044147 6.836047 37 H 4.420604 8.729409 11.363483 6.582075 7.289957 38 H 6.768008 10.807962 12.681170 7.988263 8.796383 39 H 7.118212 9.743900 9.749186 5.797421 7.448677 40 H 4.920739 7.362492 7.959627 3.619911 5.597402 41 H 6.556614 4.511258 2.589683 2.246043 3.766726 42 H 8.865272 4.503374 2.593572 5.987103 6.119490 43 H 7.356765 2.554236 4.507039 5.763260 5.446313 44 H 4.151760 2.309872 6.139982 3.358440 2.072980 45 H 3.489189 3.837085 6.765938 2.724385 2.041280 46 H 4.206829 4.649767 5.473892 2.615517 5.169269 47 H 3.464309 4.389197 6.571547 3.936616 5.953736 48 H 4.608593 3.471786 4.877947 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426370 6.416303 0.000000 9 N 9.162944 11.241698 7.628250 0.000000 10 C 1.320702 1.357182 5.717603 9.927956 0.000000 11 C 2.201903 1.320524 5.654947 11.322664 2.084632 12 C 2.428930 3.599160 3.369686 10.039905 3.467600 13 C 3.296755 4.404944 2.968398 10.008631 4.285967 14 C 4.602919 5.889426 2.476519 10.046346 5.720084 15 C 5.731833 6.920462 3.169828 10.357013 6.772327 16 C 4.697798 6.419058 1.303868 8.888698 5.968822 17 C 6.008221 8.025155 2.305287 7.756521 7.324424 18 C 5.221111 7.349931 1.377438 6.859215 6.524982 19 C 8.228272 10.366268 6.483145 1.162239 9.078719 20 C 5.608526 7.846406 2.461030 5.390397 6.827375 21 C 6.522737 8.777595 3.730523 4.829850 7.698375 22 C 7.247491 9.497775 4.874884 3.508082 8.313625 23 C 7.172044 9.376990 5.086127 2.591339 8.142577 24 C 6.347813 8.507709 4.248051 3.509883 7.318985 25 C 5.513736 7.703447 2.867342 4.832066 6.620245 26 C 4.032512 4.368329 4.425232 11.345276 4.659870 27 C 4.408325 4.469461 5.183498 11.515524 4.782685 28 C 5.496006 5.049861 6.532817 12.830095 5.634732 29 C 6.187655 5.515362 7.205976 13.918378 6.311902 30 C 5.926696 5.429375 6.685878 13.787728 6.218832 31 C 4.917769 4.876469 5.360281 12.567064 5.442895 32 H 2.099795 2.149816 6.334952 9.624557 1.081753 33 H 3.230629 2.148021 6.151672 12.269057 3.144841 34 H 3.229007 5.002066 1.921695 8.162674 4.361394 35 H 5.082051 6.130176 3.320910 10.942715 6.139864 36 H 6.876783 8.915197 3.348994 7.712111 8.177483 37 H 6.891946 9.104665 4.071566 5.633663 8.093813 38 H 8.079682 10.312208 5.833896 3.489092 9.114803 39 H 6.608020 8.650417 4.888182 3.492865 7.456589 40 H 5.101132 7.181687 2.519355 5.646940 6.183456 41 H 4.195559 4.527650 4.927264 10.708772 4.579664 42 H 7.135891 6.242020 8.279489 14.920587 7.138376 43 H 6.722907 6.104803 7.446188 14.699344 6.989611 44 H 3.256578 3.959816 4.084377 10.971974 4.115712 45 H 2.511939 4.184314 2.758651 9.215210 3.742742 46 H 5.628504 6.944571 2.986742 9.629659 6.651282 47 H 6.629794 7.911762 3.467921 10.535649 7.733247 48 H 6.080009 6.931682 4.176793 11.319266 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879778 3.914627 2.559267 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204301 4.782149 4.813013 3.912257 4.670205 18 C 6.661863 4.379519 4.266505 3.668016 4.343729 19 C 10.360933 8.962787 8.925031 8.915561 9.256353 20 C 7.374865 5.359818 5.279502 4.930516 5.474339 21 C 8.368727 6.405251 6.525917 6.142993 6.763845 22 C 9.246646 7.484599 7.592206 7.340617 7.878808 23 C 9.242917 7.673301 7.625209 7.538688 7.927442 24 C 8.352203 6.826720 6.592814 6.594153 6.866878 25 C 7.375569 5.627590 5.337023 5.232402 5.557432 26 C 3.298170 2.514032 1.523567 2.534569 2.995633 27 C 3.710402 3.580682 2.532167 3.620004 3.662517 28 C 4.375668 4.720967 3.806715 4.767385 4.656430 29 C 4.688528 5.079993 4.350247 5.121795 5.096048 30 C 4.363245 4.392021 3.848214 4.420222 4.637412 31 C 3.672802 3.108368 2.562049 3.123245 3.615748 32 H 3.129313 4.453988 5.212206 6.623387 7.622728 33 H 1.081194 2.858398 3.576239 4.862506 5.899885 34 H 4.366791 2.653892 1.922022 2.480058 3.073656 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123980 5.740236 5.872314 4.948580 5.669755 37 H 8.615870 6.560158 6.818609 6.309546 7.041515 38 H 10.087219 8.347746 8.555186 8.272378 8.857748 39 H 8.597759 7.282572 6.933645 7.070187 7.209458 40 H 6.820395 5.136507 4.617561 4.606839 4.785551 41 H 3.993800 3.820293 2.723205 3.860304 3.814278 42 H 5.520904 6.127853 5.434079 6.172877 6.060658 43 H 5.014865 5.072943 4.697425 5.095097 5.350760 44 H 2.726353 1.091399 2.187957 2.814947 4.224994 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055758 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861770 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594517 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290044 6.760422 27 C 4.869612 7.232942 6.550393 10.525410 7.367878 28 C 6.123987 8.525267 7.902972 11.860793 8.747645 29 C 6.573552 8.983443 8.548522 12.909429 9.544152 30 C 5.868156 8.211951 7.959615 12.727804 9.090935 31 C 4.526453 6.850058 6.606924 11.486450 7.762236 32 H 6.751981 7.919939 7.032508 8.868969 7.123459 33 H 5.723516 7.622178 7.212803 11.277793 8.073481 34 H 2.436186 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826330 2.738689 2.728249 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777509 4.032290 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761659 6.903006 42 H 7.638113 10.050431 9.625274 13.927486 10.614804 43 H 6.513100 8.771914 8.660999 13.621291 9.867022 44 H 3.381924 5.137861 5.005711 9.878824 6.125894 45 H 2.550381 3.917347 3.530029 8.124270 4.475607 46 H 2.764064 4.794659 4.184801 8.566124 5.079879 47 H 2.689894 4.481079 4.392494 9.426409 5.577316 48 H 3.434239 5.704172 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033773 9.075258 9.029450 7.920559 6.709407 27 C 8.700372 9.608572 9.363337 8.141110 7.055685 28 C 10.083185 10.991812 10.722639 9.478816 8.417625 29 C 10.843158 11.851450 11.708761 10.519760 9.377262 30 C 10.324445 11.432519 11.452551 10.358163 9.126905 31 C 8.970362 10.102092 10.183129 9.140833 7.877982 32 H 7.902001 8.349418 8.074912 7.306886 6.800042 33 H 9.095427 10.057630 10.110043 9.201437 8.145131 34 H 5.110574 6.003480 5.847817 4.729493 3.537610 35 H 6.800732 8.070152 8.398355 7.541224 6.166401 36 H 2.928707 4.249049 5.271934 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253186 9.046735 8.670196 7.395974 6.411856 42 H 11.920647 12.917986 12.746565 11.537081 10.416435 43 H 11.053944 12.214236 12.317443 11.269094 10.005228 44 H 7.092567 8.250083 8.560371 7.781446 6.545145 45 H 5.418970 6.519377 6.815960 6.094622 4.903528 46 H 6.435290 7.421496 7.300183 6.144104 4.914716 47 H 6.773063 7.928168 8.083021 7.119446 5.808721 48 H 7.826870 8.928788 8.928319 7.816190 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632352 5.619132 6.445076 7.211815 7.222878 33 H 3.133956 3.638455 4.047249 4.051566 3.593592 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023514 9.207200 37 H 8.337186 9.144812 10.514353 11.160471 10.517362 38 H 10.054500 10.633250 12.018599 12.848768 12.383756 39 H 8.143532 8.179324 9.463124 10.596753 10.577015 40 H 5.888143 6.118070 7.457756 8.466640 8.308291 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921159 4.976793 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321165 3.652282 4.735102 5.441109 5.223926 47 H 4.005068 4.724222 5.637667 5.959450 5.405799 48 H 2.663181 3.187433 3.925587 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483075 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432176 4.992603 4.943486 0.000000 35 H 2.826885 7.117659 4.779480 3.483023 0.000000 36 H 7.847483 8.722835 8.547658 5.226740 5.203741 37 H 9.140221 8.363606 9.278211 5.640295 6.814239 38 H 11.037449 9.107749 10.902338 7.027933 8.939600 39 H 9.436739 7.355999 9.471104 5.015988 8.079454 40 H 7.118480 6.432104 7.550310 2.749108 5.623590 41 H 3.368667 5.273166 4.193620 3.168537 4.519165 42 H 3.389583 7.994746 4.818586 6.929466 6.058258 43 H 2.135477 8.013867 4.107963 6.553552 4.569801 44 H 2.800645 5.152355 2.688981 3.638212 2.564081 45 H 4.101927 4.590909 3.792124 2.551069 3.022428 46 H 4.247333 7.394410 6.229635 2.649469 3.061933 47 H 4.426932 8.580167 6.823555 3.884173 2.514479 48 H 3.065672 7.872797 5.720527 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306859 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300252 4.958166 4.303582 0.000000 40 H 4.761547 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808572 10.093139 7.332186 5.429190 42 H 11.086560 12.243685 13.920551 11.572747 9.485727 43 H 9.717747 11.163460 13.134135 11.540355 9.228543 44 H 6.028958 7.106453 9.059750 8.294967 6.099186 45 H 4.822903 5.523256 7.340170 6.664979 4.587919 46 H 5.806161 6.871092 8.446838 6.371391 4.035792 47 H 5.371786 6.958765 8.857344 7.538845 5.152521 48 H 6.700825 8.106801 9.918426 8.081791 5.696708 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976519 4.522264 0.000000 45 H 4.562973 7.192362 6.079097 1.773114 0.000000 46 H 3.491174 6.396892 6.059442 4.762527 4.399947 47 H 4.892509 6.874094 5.986095 4.910841 4.820452 48 H 3.549988 5.132955 4.547083 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916760159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000015 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2270 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3636 725. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000067 -0.000000338 -0.000000335 2 9 0.000000125 0.000000430 0.000000224 3 9 0.000000418 0.000001051 0.000000294 4 8 0.000000132 0.000000234 -0.000000022 5 7 -0.000000095 0.000000083 0.000000665 6 7 -0.000000123 -0.000000005 0.000000488 7 7 0.000000134 0.000000207 0.000001018 8 7 -0.000000038 -0.000000183 -0.000000325 9 7 -0.000000386 -0.000001083 -0.000000537 10 6 -0.000000117 0.000000117 0.000000794 11 6 -0.000000071 0.000000132 0.000000712 12 6 -0.000000016 0.000000070 0.000000307 13 6 0.000000006 0.000000280 0.000000014 14 6 0.000000065 0.000000095 -0.000000181 15 6 0.000000201 0.000000346 -0.000000368 16 6 0.000000011 -0.000000112 -0.000000184 17 6 -0.000000211 -0.000000527 -0.000000429 18 6 -0.000000111 -0.000000444 -0.000000399 19 6 -0.000000332 -0.000000976 -0.000000486 20 6 -0.000000165 -0.000000612 -0.000000399 21 6 -0.000000302 -0.000000848 -0.000000415 22 6 -0.000000322 -0.000001004 -0.000000470 23 6 -0.000000271 -0.000000862 -0.000000460 24 6 -0.000000152 -0.000000597 -0.000000371 25 6 -0.000000169 -0.000000435 -0.000000426 26 6 0.000000182 0.000000464 0.000000197 27 6 0.000000224 0.000000668 0.000000218 28 6 0.000000283 0.000000920 0.000000325 29 6 0.000000379 0.000000967 0.000000364 30 6 0.000000285 0.000000821 0.000000347 31 6 0.000000232 0.000000567 0.000000256 32 1 -0.000000160 -0.000000016 0.000000876 33 1 -0.000000004 0.000000400 0.000000733 34 1 0.000000017 -0.000000021 0.000000035 35 1 0.000000095 0.000000160 -0.000000101 36 1 -0.000000239 -0.000000721 -0.000000499 37 1 -0.000000337 -0.000000970 -0.000000426 38 1 -0.000000423 -0.000001185 -0.000000490 39 1 -0.000000144 -0.000000481 -0.000000434 40 1 -0.000000049 -0.000000258 -0.000000370 41 1 0.000000230 0.000000592 0.000000150 42 1 0.000000419 0.000001178 0.000000429 43 1 0.000000304 0.000000876 0.000000384 44 1 -0.000000025 0.000000088 0.000000391 45 1 -0.000000067 -0.000000149 0.000000232 46 1 0.000000193 0.000000308 -0.000000433 47 1 0.000000196 0.000000258 -0.000000567 48 1 0.000000262 0.000000512 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001185 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000028 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= 3.14D-11 DEPred=-1.57D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 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 --- 0.00214 0.00312 0.00325 0.00395 0.00755 Eigenvalues --- 0.00954 0.01025 0.01186 0.01428 0.01643 Eigenvalues --- 0.01804 0.01898 0.02047 0.02076 0.02078 Eigenvalues --- 0.02139 0.02150 0.02175 0.02185 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02235 0.02241 Eigenvalues --- 0.02254 0.02264 0.02273 0.02294 0.02413 Eigenvalues --- 0.02425 0.02500 0.03149 0.04616 0.04716 Eigenvalues --- 0.04887 0.05037 0.05451 0.05549 0.05598 Eigenvalues --- 0.05705 0.05891 0.06046 0.06697 0.07371 Eigenvalues --- 0.07381 0.08479 0.08845 0.09761 0.12712 Eigenvalues --- 0.15082 0.15260 0.15779 0.15894 0.15944 Eigenvalues --- 0.15975 0.16001 0.16002 0.16007 0.16012 Eigenvalues --- 0.16026 0.16049 0.16145 0.16890 0.18340 Eigenvalues --- 0.19068 0.19566 0.20819 0.21686 0.22111 Eigenvalues --- 0.22231 0.22820 0.22986 0.23446 0.23832 Eigenvalues --- 0.24067 0.24502 0.24698 0.24936 0.24966 Eigenvalues --- 0.25048 0.25273 0.25715 0.25770 0.26830 Eigenvalues --- 0.27280 0.28150 0.29433 0.30106 0.30688 Eigenvalues --- 0.32659 0.33569 0.34429 0.34456 0.34538 Eigenvalues --- 0.34579 0.34697 0.34807 0.34867 0.35337 Eigenvalues --- 0.35420 0.35459 0.35465 0.35494 0.35500 Eigenvalues --- 0.35699 0.35897 0.35979 0.36571 0.37028 Eigenvalues --- 0.39542 0.40676 0.41393 0.41885 0.42427 Eigenvalues --- 0.42958 0.43865 0.45499 0.45915 0.46685 Eigenvalues --- 0.46763 0.46934 0.47071 0.47510 0.47716 Eigenvalues --- 0.48062 0.48293 0.49425 0.51121 0.52137 Eigenvalues --- 0.52748 0.54022 0.54345 0.56429 0.59566 Eigenvalues --- 0.63792 0.68006 1.26581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.42709603D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13902877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.779722D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963375 7.974687 6.690761 2 9 0 -2.005713 10.809892 2.800685 3 9 0 2.376877 9.376338 -0.045207 4 8 0 1.082201 8.429157 4.468246 5 7 0 1.113728 11.197462 5.094418 6 7 0 2.110727 10.925702 5.960581 7 7 0 2.709685 12.600555 4.564306 8 7 0 -0.487485 7.381431 6.489832 9 7 0 3.762030 4.214174 11.976208 10 6 0 3.041274 11.791806 5.602534 11 6 0 1.488473 12.192827 4.270738 12 6 0 -0.111224 10.433396 5.111895 13 6 0 -0.056029 9.193829 4.178893 14 6 0 -1.351088 8.339122 4.375556 15 6 0 -1.359643 7.114143 3.454090 16 6 0 -1.472873 7.892054 5.805473 17 6 0 -2.183147 7.278338 8.048180 18 6 0 -0.863340 7.033939 7.768628 19 6 0 2.979140 4.695377 11.264641 20 6 0 0.124099 6.441116 8.680366 21 6 0 -0.114196 6.366082 10.060062 22 6 0 0.815950 5.792526 10.910346 23 6 0 2.015212 5.286095 10.390444 24 6 0 2.268743 5.363336 9.014991 25 6 0 1.329050 5.936225 8.173050 26 6 0 0.063082 9.648904 2.729764 27 6 0 1.179768 9.297353 1.971189 28 6 0 1.290964 9.730389 0.659122 29 6 0 0.322970 10.513901 0.051131 30 6 0 -0.795761 10.871925 0.795767 31 6 0 -0.904815 10.438427 2.106543 32 1 0 3.992243 11.844980 6.115390 33 1 0 0.847765 12.585371 3.493317 34 1 0 0.913496 7.994716 5.326202 35 1 0 -2.211901 8.970718 4.138449 36 1 0 -2.733204 7.070670 8.954773 37 1 0 -1.027608 6.774964 10.479587 38 1 0 0.624856 5.741231 11.976799 39 1 0 3.197458 4.972075 8.613626 40 1 0 1.520230 5.990353 7.107178 41 1 0 1.956268 8.687223 2.415415 42 1 0 0.444780 10.833869 -0.977528 43 1 0 -1.585663 11.482756 0.372736 44 1 0 -0.939442 11.086315 4.830998 45 1 0 -0.257530 10.108592 6.143624 46 1 0 -0.475121 6.499512 3.636287 47 1 0 -2.250849 6.507583 3.634410 48 1 0 -1.360424 7.421576 2.405473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907973 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436668 3.891315 5.597123 2.838414 0.000000 6 N 5.915079 5.190706 6.208128 3.085071 1.348369 7 N 7.622603 5.343389 5.635064 4.478671 2.190152 8 N 2.553890 5.260149 7.408844 2.765584 4.367282 9 N 9.343900 12.687024 13.156025 9.017597 10.155729 10 C 7.197947 5.855475 6.178422 4.053639 2.080111 11 C 6.593039 4.035207 5.229651 3.790684 1.345227 12 C 4.083238 3.012064 5.822690 2.419818 1.443817 13 C 4.030937 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875091 2.436718 3.842159 15 C 3.713291 3.808268 5.596802 2.953028 5.047943 16 C 1.735557 4.222138 7.159200 2.933438 4.256974 17 C 1.713547 6.327682 9.523568 4.980242 5.912159 18 C 2.541054 6.343761 8.777350 4.077289 5.328707 19 C 8.184604 11.570419 12.255072 7.983137 9.155792 20 C 3.980310 7.628431 9.477667 4.755231 6.038312 21 C 4.696554 8.719165 10.834369 6.079149 7.036167 22 C 6.070422 9.944966 11.632040 6.965872 7.945252 23 C 6.760363 10.211983 11.214442 6.769179 7.987792 24 C 6.292556 9.303416 9.909747 5.610707 7.123340 25 C 4.977692 7.983456 8.970623 4.472272 6.099586 26 C 5.258511 2.373359 3.623314 2.355569 3.015539 27 C 6.417900 3.622585 2.346308 2.645482 3.656410 28 C 7.586999 4.076726 1.341878 4.030659 4.674994 29 C 7.831497 3.615303 2.349865 4.943025 5.150465 30 C 6.916899 2.342547 3.606890 4.793846 4.714925 31 C 5.596672 1.353438 4.065411 3.682803 3.684840 32 H 7.980654 6.930667 6.830560 4.780091 3.122100 33 H 6.782834 3.431384 5.015698 4.275460 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217359 35 H 2.840965 2.283570 6.222893 3.354574 4.114860 36 H 2.448668 7.237667 10.603239 6.044148 6.836054 37 H 4.420603 8.729425 11.363492 6.582087 7.289983 38 H 6.768007 10.807973 12.681175 7.988271 8.796397 39 H 7.118213 9.743889 9.749168 5.797405 7.448637 40 H 4.920741 7.362480 7.959608 3.619889 5.597359 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865274 4.503374 2.593573 5.987102 6.119495 43 H 7.356771 2.554236 4.507039 5.763260 5.446319 44 H 4.151776 2.309873 6.139981 3.358440 2.072981 45 H 3.489199 3.837084 6.765939 2.724385 2.041279 46 H 4.206823 4.649766 5.473886 2.615519 5.169267 47 H 3.464299 4.389197 6.571544 3.936617 5.953735 48 H 4.608588 3.471783 4.877945 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426360 6.416292 0.000000 9 N 9.162924 11.241668 7.628251 0.000000 10 C 1.320702 1.357182 5.717591 9.927926 0.000000 11 C 2.201903 1.320524 5.654938 11.322643 2.084633 12 C 2.428929 3.599160 3.369685 10.039901 3.467600 13 C 3.296759 4.404940 2.968397 10.008629 4.285968 14 C 4.602919 5.889424 2.476519 10.046347 5.720083 15 C 5.731836 6.920457 3.169831 10.357018 6.772327 16 C 4.697793 6.419055 1.303868 8.888699 5.968817 17 C 6.008218 8.025159 2.305287 7.756522 7.324422 18 C 5.221104 7.349925 1.377438 6.859216 6.524973 19 C 8.228253 10.366240 6.483146 1.162239 9.078690 20 C 5.608514 7.846394 2.461030 5.390397 6.827360 21 C 6.522741 8.777601 3.730525 4.829849 7.698378 22 C 7.247491 9.497775 4.874886 3.508082 8.313622 23 C 7.172027 9.376966 5.086128 2.591339 8.142552 24 C 6.347779 8.507665 4.248050 3.509883 7.318941 25 C 5.513702 7.703407 2.867340 4.832066 6.620203 26 C 4.032523 4.368329 4.425231 11.345273 4.659878 27 C 4.408339 4.469457 5.183496 11.515520 4.782695 28 C 5.496022 5.049860 6.532815 12.830090 5.634746 29 C 6.187669 5.515368 7.205975 13.918374 6.311917 30 C 5.926708 5.429383 6.685877 13.787725 6.218845 31 C 4.917778 4.876475 5.360281 12.567062 5.442905 32 H 2.099795 2.149816 6.334938 9.624520 1.081753 33 H 3.230629 2.148021 6.151665 12.269039 3.144841 34 H 3.229005 5.002053 1.921693 8.162672 4.361387 35 H 5.082051 6.130178 3.320910 10.942715 6.139865 36 H 6.876781 8.915204 3.348994 7.712113 8.177483 37 H 6.891965 9.104692 4.071569 5.633662 8.093834 38 H 8.079692 10.312220 5.833898 3.489092 9.114811 39 H 6.607973 8.650354 4.888180 3.492866 7.456527 40 H 5.101082 7.181627 2.519352 5.646940 6.183396 41 H 4.195574 4.527641 4.927260 10.708767 4.579673 42 H 7.135907 6.242027 8.279487 14.920582 7.138392 43 H 6.722918 6.104814 7.446189 14.699342 6.989625 44 H 3.256575 3.959820 4.084380 10.971972 4.115712 45 H 2.511934 4.184314 2.758649 9.215207 3.742739 46 H 5.628508 6.944562 2.986746 9.629667 6.651281 47 H 6.629795 7.911758 3.467924 10.535655 7.733246 48 H 6.080015 6.931679 4.176796 11.319272 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788020 2.542724 1.564091 0.000000 15 C 5.879771 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965394 2.519490 1.503118 2.479308 17 C 7.204309 4.782157 4.813016 3.912256 4.670201 18 C 6.661861 4.379523 4.266507 3.668016 4.343729 19 C 10.360914 8.962784 8.925029 8.915562 9.256358 20 C 7.374858 5.359820 5.279502 4.930517 5.474341 21 C 8.368738 6.405264 6.525924 6.142996 6.763844 22 C 9.246651 7.484609 7.592212 7.340619 7.878809 23 C 9.242900 7.673299 7.625208 7.538689 7.927446 24 C 8.352168 6.826706 6.592806 6.594152 6.866886 25 C 7.375536 5.627575 5.337014 5.232400 5.557440 26 C 3.298164 2.514032 1.523566 2.534569 2.995632 27 C 3.710390 3.580683 2.532167 3.620003 3.662514 28 C 4.375658 4.720968 3.806714 4.767384 4.656427 29 C 4.688525 5.079993 4.350247 5.121795 5.096045 30 C 4.363247 4.392022 3.848214 4.420222 4.637410 31 C 3.672803 3.108368 2.562049 3.123246 3.615746 32 H 3.129314 4.453988 5.212209 6.623386 7.622730 33 H 1.081194 2.858400 3.576228 4.862502 5.899875 34 H 4.366777 2.653892 1.922023 2.480058 3.073658 35 H 4.908387 2.738589 2.167764 1.093678 2.154428 36 H 8.123992 5.740246 5.872317 4.948580 5.669750 37 H 8.615899 6.560183 6.818623 6.309550 7.041512 38 H 10.087235 8.347762 8.555196 8.272381 8.857747 39 H 8.597708 7.282549 6.933631 7.070185 7.209468 40 H 6.820344 5.136480 4.617543 4.606836 4.785563 41 H 3.993785 3.820294 2.723204 3.860302 3.814275 42 H 5.520901 6.127853 5.434079 6.172877 6.060656 43 H 5.014871 5.072944 4.697425 5.095098 5.350758 44 H 2.726359 1.091399 2.187958 2.814951 4.224996 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055747 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861763 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026622 2.501583 3.716314 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451888 2.423444 25 C 4.157097 3.761966 2.484976 3.717585 1.401496 26 C 3.860786 6.241048 5.752082 10.290041 6.760421 27 C 4.869611 7.232941 6.550392 10.525406 7.367876 28 C 6.123986 8.525267 7.902971 11.860789 8.747643 29 C 6.573552 8.983445 8.548522 12.909425 9.544151 30 C 5.868157 8.211954 7.959616 12.727802 9.090936 31 C 4.526455 6.850062 6.606926 11.486448 7.762237 32 H 6.751974 7.919933 7.032495 8.868934 7.123439 33 H 5.723517 7.622191 7.212805 11.277776 8.073478 34 H 2.436185 4.184682 3.169493 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826333 2.738685 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777507 4.032293 2.684770 4.592372 2.151113 41 H 4.887105 7.130761 6.272194 9.761654 6.903003 42 H 7.638113 10.050433 9.625274 13.927482 10.614803 43 H 6.513102 8.771919 8.661002 13.621290 9.867023 44 H 3.381930 5.137874 5.005718 9.878822 6.125898 45 H 2.550382 3.917355 3.530033 8.124269 4.475610 46 H 2.764064 4.794655 4.184802 8.566131 5.079882 47 H 2.689893 4.481072 4.392493 9.426415 5.577318 48 H 3.434239 5.704168 5.400073 10.234688 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033780 9.075263 9.029448 7.920550 6.709398 27 C 8.700377 9.608575 9.363334 8.141100 7.055675 28 C 10.083189 10.991816 10.722635 9.478805 8.417615 29 C 10.843164 11.851454 11.708759 10.519750 9.377253 30 C 10.324452 11.432525 11.452549 10.358155 9.126897 31 C 8.970370 10.102098 10.183128 9.140825 7.877975 32 H 7.901999 8.349410 8.074881 7.306835 6.799996 33 H 9.095442 10.057638 10.110030 9.201405 8.145101 34 H 5.110580 6.003484 5.847816 4.729484 3.537600 35 H 6.800735 8.070153 8.398355 7.541223 6.166399 36 H 2.928705 4.249048 5.271936 5.285649 4.289517 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253189 9.046737 8.670192 7.395963 6.411844 42 H 11.920653 12.917990 12.746562 11.537071 10.416426 43 H 11.053952 12.214242 12.317442 11.269087 10.005221 44 H 7.092583 8.250096 8.560372 7.781435 6.545135 45 H 5.418986 6.519388 6.815959 6.094609 4.903514 46 H 6.435289 7.421497 7.300189 6.144114 4.914726 47 H 6.773058 7.928166 8.083026 7.119458 5.808733 48 H 7.826870 8.928790 8.928323 7.816197 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632363 5.619148 6.445096 7.211835 7.222894 33 H 3.133940 3.638429 4.047223 4.051548 3.593584 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760413 4.038209 4.995287 5.051055 4.097995 36 H 7.295015 8.309026 9.596138 10.023516 9.207204 37 H 8.337199 9.144823 10.514364 11.160484 10.517376 38 H 10.054509 10.633257 12.018606 12.848776 12.383765 39 H 8.143517 8.179308 9.463107 10.596737 10.577001 40 H 5.888126 6.118051 7.457738 8.466624 8.308277 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921158 4.976793 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321162 3.652277 4.735096 5.441105 5.223923 47 H 4.005067 4.724220 5.637664 5.959448 5.405798 48 H 2.663180 3.187431 3.925585 4.235471 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483087 0.000000 33 H 3.099039 4.160671 0.000000 34 H 4.432176 4.992598 4.943471 0.000000 35 H 2.826887 7.117660 4.779484 3.483023 0.000000 36 H 7.847487 8.722830 8.547676 5.226740 5.203740 37 H 9.140236 8.363622 9.278244 5.640306 6.814243 38 H 11.037459 9.107752 10.902357 7.027940 8.939603 39 H 9.436725 7.355929 9.471056 5.015974 8.079450 40 H 7.118466 6.432041 7.550262 2.749085 5.623586 41 H 3.368667 5.273180 4.193592 3.168536 4.519165 42 H 3.389583 7.994768 4.818569 6.929466 6.058260 43 H 2.135477 8.013883 4.107963 6.553552 4.569804 44 H 2.800645 5.152354 2.688990 3.638213 2.564084 45 H 4.101926 4.590904 3.792128 2.551069 3.022425 46 H 4.247330 7.394411 6.229619 2.649472 3.061933 47 H 4.426931 8.580167 6.823549 3.884174 2.514479 48 H 3.065670 7.872803 5.720514 3.745646 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306850 0.000000 38 H 4.709205 2.457821 0.000000 39 H 6.300257 4.958166 4.303582 0.000000 40 H 4.761553 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808582 10.093145 7.332168 5.429169 42 H 11.086562 12.243697 13.920559 11.572731 9.485711 43 H 9.717752 11.163475 13.134145 11.540342 9.228530 44 H 6.028972 7.106481 9.059769 8.294947 6.099164 45 H 4.822913 5.523284 7.340188 6.664957 4.587892 46 H 5.806156 6.871089 8.446838 6.371405 4.035808 47 H 5.371778 6.958754 8.857338 7.538862 5.152541 48 H 6.700820 8.106799 9.918426 8.081801 5.696718 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976518 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491169 6.396887 6.059439 4.762530 4.399948 47 H 4.892506 6.874092 5.986095 4.910844 4.820451 48 H 3.549987 5.132952 4.547080 4.414828 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918892830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000008 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 3612 3365. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2662 128. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000077 -0.000000304 -0.000000279 2 9 0.000000139 0.000000409 0.000000260 3 9 0.000000381 0.000001073 0.000000315 4 8 0.000000098 0.000000182 -0.000000060 5 7 -0.000000057 0.000000018 0.000000442 6 7 -0.000000109 -0.000000009 0.000000759 7 7 -0.000000159 0.000000199 0.000000951 8 7 -0.000000051 -0.000000211 -0.000000289 9 7 -0.000000425 -0.000001058 -0.000000563 10 6 -0.000000049 0.000000008 0.000000632 11 6 0.000000002 0.000000397 0.000000825 12 6 0.000000052 0.000000009 0.000000261 13 6 0.000000123 0.000000237 0.000000143 14 6 0.000000138 0.000000101 -0.000000176 15 6 0.000000167 0.000000313 -0.000000370 16 6 -0.000000025 -0.000000140 -0.000000288 17 6 -0.000000136 -0.000000521 -0.000000491 18 6 -0.000000177 -0.000000500 -0.000000200 19 6 -0.000000091 -0.000001140 -0.000000298 20 6 -0.000000189 -0.000000568 -0.000000396 21 6 -0.000000310 -0.000000820 -0.000000535 22 6 -0.000000454 -0.000000905 -0.000000440 23 6 -0.000000376 -0.000000801 -0.000000481 24 6 -0.000000220 -0.000000565 -0.000000637 25 6 -0.000000166 -0.000000463 -0.000000384 26 6 0.000000180 0.000000504 0.000000168 27 6 0.000000281 0.000000643 0.000000194 28 6 0.000000322 0.000000906 0.000000262 29 6 0.000000383 0.000000991 0.000000358 30 6 0.000000293 0.000000809 0.000000357 31 6 0.000000151 0.000000594 0.000000203 32 1 -0.000000145 -0.000000026 0.000000891 33 1 0.000000043 0.000000374 0.000000810 34 1 -0.000000012 0.000000031 0.000000036 35 1 0.000000087 0.000000202 -0.000000122 36 1 -0.000000200 -0.000000734 -0.000000499 37 1 -0.000000312 -0.000000936 -0.000000412 38 1 -0.000000396 -0.000001174 -0.000000441 39 1 -0.000000108 -0.000000536 -0.000000419 40 1 -0.000000054 -0.000000294 -0.000000366 41 1 0.000000215 0.000000613 0.000000163 42 1 0.000000430 0.000001172 0.000000435 43 1 0.000000297 0.000000869 0.000000399 44 1 -0.000000031 0.000000082 0.000000340 45 1 -0.000000130 -0.000000122 0.000000280 46 1 0.000000210 0.000000319 -0.000000429 47 1 0.000000199 0.000000259 -0.000000569 48 1 0.000000270 0.000000512 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001174 RMS 0.000000453 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 0.000000045 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 49 DE= -1.14D-11 DEPred=-5.78D-12 R= 1.97D+00 Trust test= 1.97D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 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 --- 0.00216 0.00305 0.00329 0.00424 0.00769 Eigenvalues --- 0.00964 0.01032 0.01162 0.01422 0.01642 Eigenvalues --- 0.01804 0.01898 0.02046 0.02076 0.02078 Eigenvalues --- 0.02139 0.02152 0.02174 0.02185 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02235 0.02241 Eigenvalues --- 0.02256 0.02263 0.02272 0.02294 0.02423 Eigenvalues --- 0.02424 0.02500 0.03148 0.04616 0.04719 Eigenvalues --- 0.04886 0.05038 0.05455 0.05561 0.05596 Eigenvalues --- 0.05752 0.05949 0.06039 0.06702 0.07300 Eigenvalues --- 0.07398 0.08476 0.08825 0.09756 0.12696 Eigenvalues --- 0.15052 0.15241 0.15808 0.15881 0.15942 Eigenvalues --- 0.15973 0.16001 0.16002 0.16007 0.16012 Eigenvalues --- 0.16025 0.16048 0.16145 0.16879 0.18393 Eigenvalues --- 0.19010 0.19494 0.20706 0.21698 0.22105 Eigenvalues --- 0.22283 0.22863 0.22986 0.23450 0.23830 Eigenvalues --- 0.24077 0.24479 0.24686 0.24931 0.24965 Eigenvalues --- 0.25052 0.25263 0.25720 0.25766 0.26804 Eigenvalues --- 0.27243 0.28172 0.29433 0.30111 0.30633 Eigenvalues --- 0.32672 0.33585 0.34425 0.34457 0.34538 Eigenvalues --- 0.34576 0.34699 0.34805 0.34854 0.35336 Eigenvalues --- 0.35420 0.35459 0.35469 0.35494 0.35500 Eigenvalues --- 0.35700 0.35895 0.35982 0.36559 0.37065 Eigenvalues --- 0.39551 0.40772 0.41433 0.41976 0.42415 Eigenvalues --- 0.42914 0.43862 0.45485 0.45667 0.46695 Eigenvalues --- 0.46724 0.46939 0.47053 0.47512 0.47710 Eigenvalues --- 0.48061 0.48291 0.49320 0.51090 0.52031 Eigenvalues --- 0.52652 0.54005 0.54331 0.56426 0.59524 Eigenvalues --- 0.63660 0.68001 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.87714177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15509520D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 0.00000 0.00000 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2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 -0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 0.00000 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-0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.309438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963369 7.974696 6.690761 2 9 0 -2.005712 10.809884 2.800685 3 9 0 2.376888 9.376353 -0.045203 4 8 0 1.082206 8.429155 4.468246 5 7 0 1.113721 11.197466 5.094416 6 7 0 2.110732 10.925703 5.960563 7 7 0 2.709656 12.600585 4.564308 8 7 0 -0.487483 7.381422 6.489830 9 7 0 3.762019 4.214155 11.976209 10 6 0 3.041266 11.791823 5.602519 11 6 0 1.488445 12.192850 4.270748 12 6 0 -0.111225 10.433391 5.111896 13 6 0 -0.056025 9.193826 4.178893 14 6 0 -1.351083 8.339115 4.375553 15 6 0 -1.359631 7.114135 3.454089 16 6 0 -1.472869 7.892049 5.805471 17 6 0 -2.183143 7.278347 8.048182 18 6 0 -0.863337 7.033939 7.768628 19 6 0 2.979132 4.695361 11.264642 20 6 0 0.124100 6.441113 8.680367 21 6 0 -0.114180 6.366114 10.060067 22 6 0 0.815962 5.792554 10.910352 23 6 0 2.015206 5.286085 10.390445 24 6 0 2.268723 5.363292 9.014987 25 6 0 1.329033 5.936185 8.173046 26 6 0 0.063087 9.648903 2.729765 27 6 0 1.179775 9.297358 1.971191 28 6 0 1.290972 9.730397 0.659125 29 6 0 0.322975 10.513907 0.051134 30 6 0 -0.795758 10.871925 0.795769 31 6 0 -0.904812 10.438424 2.106544 32 1 0 3.992241 11.844998 6.115363 33 1 0 0.847723 12.585400 3.493342 34 1 0 0.913502 7.994713 5.326201 35 1 0 -2.211897 8.970708 4.138444 36 1 0 -2.733198 7.070685 8.954777 37 1 0 -1.027578 6.775027 10.479594 38 1 0 0.624881 5.741287 11.976808 39 1 0 3.197424 4.972000 8.613619 40 1 0 1.520200 5.990287 7.107170 41 1 0 1.956278 8.687231 2.415417 42 1 0 0.444785 10.833877 -0.977524 43 1 0 -1.585663 11.482753 0.372738 44 1 0 -0.939448 11.086304 4.831001 45 1 0 -0.257527 10.108585 6.143626 46 1 0 -0.475109 6.499505 3.636290 47 1 0 -2.250837 6.507574 3.634406 48 1 0 -1.360409 7.421566 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907962 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436656 3.891309 5.597118 2.838420 0.000000 6 N 5.915077 5.190699 6.208103 3.085065 1.348369 7 N 7.622589 5.343377 5.635069 4.478689 2.190152 8 N 2.553891 5.260148 7.408847 2.765587 4.367290 9 N 9.343900 12.687025 13.156034 9.017601 10.155747 10 C 7.197942 5.855465 6.178402 4.053644 2.080111 11 C 6.593022 4.035197 5.229668 3.790704 1.345227 12 C 4.083225 3.012064 5.822689 2.419819 1.443817 13 C 4.030932 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875093 2.436718 3.842160 15 C 3.713299 3.808269 5.596807 2.953026 5.047944 16 C 1.735558 4.222135 7.159202 2.933439 4.256974 17 C 1.713547 6.327674 9.523570 4.980241 5.912151 18 C 2.541054 6.343756 8.777353 4.077290 5.328708 19 C 8.184603 11.570420 12.255080 7.983141 9.155808 20 C 3.980310 7.628428 9.477671 4.755233 6.038318 21 C 4.696555 8.719151 10.834364 6.079140 7.036149 22 C 6.070422 9.944956 11.632037 6.965865 7.945241 23 C 6.760362 10.211983 11.214449 6.769182 7.987805 24 C 6.292555 9.303425 9.909763 5.610722 7.123377 25 C 4.977690 7.983465 8.970639 4.472288 6.099623 26 C 5.258507 2.373359 3.623314 2.355569 3.015535 27 C 6.417899 3.622585 2.346308 2.645483 3.656407 28 C 7.586998 4.076726 1.341878 4.030660 4.674989 29 C 7.831494 3.615303 2.349865 4.943025 5.150459 30 C 6.916893 2.342547 3.606890 4.793846 4.714918 31 C 5.596665 1.353438 4.065411 3.682803 3.684834 32 H 7.980653 6.930656 6.830531 4.780092 3.122100 33 H 6.782809 3.431373 5.015738 4.275487 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217366 35 H 2.840964 2.283567 6.222892 3.354573 4.114859 36 H 2.448669 7.237658 10.603241 6.044147 6.836044 37 H 4.420604 8.729401 11.363478 6.582069 7.289943 38 H 6.768008 10.807956 12.681166 7.988259 8.796373 39 H 7.118211 9.743906 9.749195 5.797429 7.448694 40 H 4.920738 7.362498 7.959635 3.619922 5.597421 41 H 6.556614 4.511258 2.589683 2.246043 3.766725 42 H 8.865271 4.503374 2.593573 5.987103 6.119487 43 H 7.356763 2.554236 4.507039 5.763260 5.446311 44 H 4.151755 2.309872 6.139982 3.358440 2.072980 45 H 3.489186 3.837085 6.765938 2.724384 2.041280 46 H 4.206830 4.649768 5.473895 2.615517 5.169269 47 H 3.464312 4.389197 6.571549 3.936616 5.953736 48 H 4.608595 3.471787 4.877948 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426372 6.416307 0.000000 9 N 9.162948 11.241706 7.628251 0.000000 10 C 1.320702 1.357182 5.717607 9.927964 0.000000 11 C 2.201903 1.320524 5.654949 11.322670 2.084632 12 C 2.428930 3.599160 3.369686 10.039905 3.467600 13 C 3.296753 4.404946 2.968399 10.008632 4.285967 14 C 4.602918 5.889428 2.476519 10.046346 5.720085 15 C 5.731831 6.920464 3.169828 10.357013 6.772327 16 C 4.697798 6.419059 1.303868 8.888699 5.968823 17 C 6.008221 8.025152 2.305287 7.756521 7.324423 18 C 5.221113 7.349932 1.377438 6.859215 6.524984 19 C 8.228276 10.366275 6.483145 1.162239 9.078726 20 C 5.608528 7.846409 2.461030 5.390397 6.827379 21 C 6.522731 8.777588 3.730523 4.829850 7.698369 22 C 7.247486 9.497770 4.874883 3.508083 8.313621 23 C 7.172048 9.376996 5.086127 2.591339 8.142583 24 C 6.347826 8.507725 4.248052 3.509883 7.319001 25 C 5.513748 7.703463 2.867343 4.832066 6.620260 26 C 4.032508 4.368330 4.425233 11.345277 4.659868 27 C 4.408319 4.469463 5.183499 11.515526 4.782682 28 C 5.495999 5.049862 6.532817 12.830097 5.634727 29 C 6.187649 5.515362 7.205977 13.918380 6.311897 30 C 5.926692 5.429372 6.685878 13.787729 6.218827 31 C 4.917765 4.876467 5.360281 12.567065 5.442892 32 H 2.099795 2.149816 6.334955 9.624566 1.081753 33 H 3.230629 2.148021 6.151674 12.269062 3.144841 34 H 3.229006 5.002071 1.921696 8.162675 4.361396 35 H 5.082051 6.130176 3.320911 10.942716 6.139864 36 H 6.876783 8.915193 3.348994 7.712111 8.177482 37 H 6.891933 9.104650 4.071564 5.633663 8.093799 38 H 8.079674 10.312197 5.833895 3.489092 9.114794 39 H 6.608039 8.650442 4.888183 3.492866 7.456614 40 H 5.101153 7.181712 2.519357 5.646941 6.183481 41 H 4.195553 4.527654 4.927265 10.708774 4.579662 42 H 7.135885 6.242019 8.279489 14.920589 7.138371 43 H 6.722903 6.104799 7.446188 14.699345 6.989607 44 H 3.256579 3.959815 4.084376 10.971974 4.115712 45 H 2.511941 4.184314 2.758651 9.215209 3.742743 46 H 5.628503 6.944575 2.986741 9.629659 6.651284 47 H 6.629794 7.911764 3.467921 10.535649 7.733248 48 H 6.080006 6.931684 4.176793 11.319266 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374607 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879781 3.914627 2.559267 1.532888 0.000000 16 C 5.442577 2.965390 2.519489 1.503118 2.479308 17 C 7.204297 4.782146 4.813012 3.912257 4.670206 18 C 6.661862 4.379517 4.266505 3.668016 4.343730 19 C 10.360938 8.962788 8.925032 8.915562 9.256353 20 C 7.374866 5.359817 5.279501 4.930516 5.474340 21 C 8.368720 6.405243 6.525913 6.142992 6.763847 22 C 9.246641 7.484593 7.592203 7.340617 7.878809 23 C 9.242920 7.673301 7.625209 7.538688 7.927441 24 C 8.352216 6.826725 6.592818 6.594154 6.866877 25 C 7.375581 5.627596 5.337027 5.232403 5.557430 26 C 3.298172 2.514032 1.523567 2.534569 2.995634 27 C 3.710406 3.580682 2.532167 3.620004 3.662518 28 C 4.375671 4.720967 3.806715 4.767385 4.656431 29 C 4.688530 5.079993 4.350247 5.121796 5.096049 30 C 4.363245 4.392021 3.848214 4.420222 4.637413 31 C 3.672801 3.108368 2.562049 3.123245 3.615749 32 H 3.129313 4.453988 5.212205 6.623387 7.622728 33 H 1.081194 2.858398 3.576243 4.862507 5.899889 34 H 4.366795 2.653892 1.922022 2.480058 3.073655 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123975 5.740232 5.872312 4.948580 5.669757 37 H 8.615854 6.560145 6.818602 6.309543 7.041518 38 H 10.087208 8.347736 8.555182 8.272377 8.857750 39 H 8.597780 7.282582 6.933652 7.070189 7.209455 40 H 6.820417 5.136520 4.617570 4.606841 4.785548 41 H 3.993806 3.820293 2.723205 3.860304 3.814279 42 H 5.520905 6.127852 5.434079 6.172877 6.060660 43 H 5.014864 5.072943 4.697424 5.095097 5.350761 44 H 2.726351 1.091399 2.187957 2.814946 4.224993 45 H 3.301553 1.091499 2.176595 2.730013 4.173125 46 H 6.055762 4.217260 2.780182 2.167488 1.092404 47 H 6.834437 4.708817 3.511356 2.171037 1.093014 48 H 5.861772 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451889 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752082 10.290045 6.760422 27 C 4.869612 7.232942 6.550394 10.525412 7.367878 28 C 6.123987 8.525267 7.902972 11.860795 8.747645 29 C 6.573552 8.983443 8.548522 12.909430 9.544153 30 C 5.868156 8.211950 7.959614 12.727805 9.090935 31 C 4.526453 6.850057 6.606924 11.486451 7.762236 32 H 6.751982 7.919940 7.032511 8.868977 7.123463 33 H 5.723516 7.622173 7.212802 11.277797 8.073482 34 H 2.436187 4.184682 3.169494 7.100537 3.779848 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214651 6.603661 2.938675 37 H 4.826328 2.738690 2.728249 4.582034 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032288 2.684769 4.592373 2.151113 41 H 4.887108 7.130763 6.272198 9.761661 6.903007 42 H 7.638113 10.050431 9.625274 13.927488 10.614804 43 H 6.513100 8.771912 8.660998 13.621292 9.867021 44 H 3.381922 5.137855 5.005707 9.878823 6.125891 45 H 2.550380 3.917343 3.530027 8.124270 4.475605 46 H 2.764064 4.794660 4.184801 8.566123 5.079879 47 H 2.689894 4.481082 4.392495 9.426409 5.577317 48 H 3.434239 5.704173 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788677 2.410461 1.385673 0.000000 26 C 8.033769 9.075255 9.029450 7.920563 6.709411 27 C 8.700369 9.608570 9.363338 8.141115 7.055690 28 C 10.083182 10.991811 10.722640 9.478821 8.417630 29 C 10.843155 11.851448 11.708762 10.519764 9.377267 30 C 10.324441 11.432516 11.452551 10.358167 9.126909 31 C 8.970359 10.102089 10.183129 9.140836 7.877986 32 H 7.901996 8.349415 8.074920 7.306904 6.800059 33 H 9.095419 10.057624 10.110047 9.201448 8.145142 34 H 5.110572 6.003478 5.847818 4.729497 3.537616 35 H 6.800731 8.070151 8.398355 7.541226 6.166403 36 H 2.928709 4.249050 5.271933 5.285644 4.289511 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253184 9.046733 8.670198 7.395980 6.411862 42 H 11.920644 12.917984 12.746566 11.537085 10.416439 43 H 11.053940 12.214232 12.317443 11.269098 10.005232 44 H 7.092558 8.250076 8.560370 7.781450 6.545150 45 H 5.418962 6.519370 6.815959 6.094626 4.903533 46 H 6.435291 7.421497 7.300183 6.144101 4.914714 47 H 6.773067 7.928172 8.083021 7.119443 5.808718 48 H 7.826871 8.928789 8.928318 7.816189 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632349 5.619128 6.445070 7.211809 7.222873 33 H 3.133962 3.638464 4.047258 4.051572 3.593595 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295012 8.309026 9.596138 10.023514 9.207199 37 H 8.337179 9.144806 10.514347 11.160465 10.517355 38 H 10.054495 10.633246 12.018595 12.848764 12.383751 39 H 8.143539 8.179332 9.463132 10.596760 10.577022 40 H 5.888151 6.118079 7.457765 8.466648 8.308299 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043476 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321167 3.652284 4.735104 5.441112 5.223928 47 H 4.005068 4.724223 5.637668 5.959451 5.405800 48 H 2.663182 3.187433 3.925588 4.235476 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483071 0.000000 33 H 3.099047 4.160671 0.000000 34 H 4.432176 4.992605 4.943492 0.000000 35 H 2.826885 7.117659 4.779479 3.483023 0.000000 36 H 7.847481 8.722835 8.547651 5.226740 5.203740 37 H 9.140214 8.363593 9.278194 5.640290 6.814236 38 H 11.037444 9.107740 10.902327 7.027930 8.939598 39 H 9.436745 7.356025 9.471124 5.015995 8.079456 40 H 7.118488 6.432130 7.550330 2.749119 5.623592 41 H 3.368667 5.273162 4.193630 3.168537 4.519165 42 H 3.389583 7.994739 4.818592 6.929466 6.058258 43 H 2.135477 8.013861 4.107964 6.553552 4.569801 44 H 2.800646 5.152355 2.688978 3.638211 2.564080 45 H 4.101927 4.590910 3.792122 2.551068 3.022430 46 H 4.247334 7.394411 6.229641 2.649469 3.061933 47 H 4.426932 8.580167 6.823558 3.884173 2.514478 48 H 3.065674 7.872795 5.720532 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306863 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300249 4.958166 4.303582 0.000000 40 H 4.761544 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808567 10.093135 7.332195 5.429200 42 H 11.086559 12.243678 13.920547 11.572754 9.485735 43 H 9.717746 11.163453 13.134130 11.540361 9.228550 44 H 6.028952 7.106438 9.059740 8.294975 6.099196 45 H 4.822899 5.523242 7.340160 6.664987 4.587931 46 H 5.806162 6.871095 8.446840 6.371387 4.035786 47 H 5.371789 6.958771 8.857348 7.538840 5.152514 48 H 6.700827 8.106803 9.918428 8.081789 5.696705 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976520 4.522265 0.000000 45 H 4.562972 7.192362 6.079098 1.773114 0.000000 46 H 3.491176 6.396895 6.059443 4.762527 4.399947 47 H 4.892510 6.874095 5.986096 4.910840 4.820452 48 H 3.549988 5.132957 4.547085 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307194 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916060878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2236. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2415 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2236. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2792 367. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000055 -0.000000329 -0.000000331 2 9 0.000000163 0.000000416 0.000000203 3 9 0.000000413 0.000001054 0.000000289 4 8 0.000000153 0.000000279 -0.000000129 5 7 -0.000000032 0.000000134 0.000000587 6 7 -0.000000178 0.000000063 0.000000584 7 7 0.000000050 0.000000270 0.000000897 8 7 -0.000000070 -0.000000178 -0.000000305 9 7 -0.000000392 -0.000001080 -0.000000541 10 6 -0.000000090 -0.000000031 0.000000830 11 6 -0.000000114 0.000000112 0.000000765 12 6 0.000000020 0.000000041 0.000000269 13 6 0.000000031 0.000000345 0.000000020 14 6 0.000000081 0.000000021 -0.000000196 15 6 0.000000207 0.000000349 -0.000000352 16 6 -0.000000044 -0.000000102 -0.000000183 17 6 -0.000000171 -0.000000526 -0.000000448 18 6 -0.000000068 -0.000000466 -0.000000362 19 6 -0.000000367 -0.000000954 -0.000000522 20 6 -0.000000158 -0.000000602 -0.000000450 21 6 -0.000000277 -0.000000855 -0.000000447 22 6 -0.000000248 -0.000001039 -0.000000490 23 6 -0.000000297 -0.000000846 -0.000000466 24 6 -0.000000189 -0.000000584 -0.000000332 25 6 -0.000000187 -0.000000439 -0.000000373 26 6 0.000000198 0.000000437 0.000000192 27 6 0.000000236 0.000000655 0.000000227 28 6 0.000000284 0.000000914 0.000000317 29 6 0.000000404 0.000000969 0.000000348 30 6 0.000000265 0.000000824 0.000000375 31 6 0.000000148 0.000000602 0.000000256 32 1 -0.000000124 -0.000000003 0.000000885 33 1 0.000000034 0.000000391 0.000000770 34 1 -0.000000011 -0.000000078 0.000000147 35 1 0.000000098 0.000000175 -0.000000103 36 1 -0.000000255 -0.000000733 -0.000000486 37 1 -0.000000356 -0.000000967 -0.000000417 38 1 -0.000000421 -0.000001190 -0.000000505 39 1 -0.000000155 -0.000000470 -0.000000420 40 1 -0.000000041 -0.000000258 -0.000000373 41 1 0.000000220 0.000000597 0.000000153 42 1 0.000000421 0.000001177 0.000000429 43 1 0.000000307 0.000000875 0.000000381 44 1 -0.000000021 0.000000087 0.000000400 45 1 -0.000000060 -0.000000146 0.000000231 46 1 0.000000193 0.000000318 -0.000000436 47 1 0.000000191 0.000000251 -0.000000571 48 1 0.000000264 0.000000520 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001190 RMS 0.000000452 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 0.000000036 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 50 DE= -2.41D-11 DEPred=-1.31D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 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 --- 0.00211 0.00312 0.00327 0.00399 0.00759 Eigenvalues --- 0.00956 0.01025 0.01175 0.01430 0.01643 Eigenvalues --- 0.01804 0.01898 0.02047 0.02077 0.02078 Eigenvalues --- 0.02139 0.02151 0.02174 0.02185 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02256 0.02264 0.02273 0.02293 0.02418 Eigenvalues --- 0.02425 0.02500 0.03150 0.04613 0.04718 Eigenvalues --- 0.04895 0.05036 0.05462 0.05551 0.05597 Eigenvalues --- 0.05694 0.05885 0.06047 0.06696 0.07350 Eigenvalues --- 0.07390 0.08480 0.08835 0.09758 0.12705 Eigenvalues --- 0.15085 0.15264 0.15756 0.15900 0.15948 Eigenvalues --- 0.15976 0.16001 0.16002 0.16007 0.16013 Eigenvalues --- 0.16025 0.16050 0.16150 0.16897 0.18384 Eigenvalues --- 0.19080 0.19523 0.20793 0.21705 0.22111 Eigenvalues --- 0.22227 0.22809 0.22985 0.23447 0.23831 Eigenvalues --- 0.24071 0.24492 0.24697 0.24934 0.24967 Eigenvalues --- 0.25050 0.25269 0.25730 0.25776 0.26828 Eigenvalues --- 0.27260 0.28183 0.29437 0.30132 0.30666 Eigenvalues --- 0.32664 0.33595 0.34425 0.34456 0.34539 Eigenvalues --- 0.34584 0.34696 0.34808 0.34870 0.35337 Eigenvalues --- 0.35420 0.35459 0.35471 0.35494 0.35500 Eigenvalues --- 0.35702 0.35894 0.35981 0.36567 0.37062 Eigenvalues --- 0.39535 0.40738 0.41444 0.41938 0.42414 Eigenvalues --- 0.42953 0.43893 0.45502 0.45795 0.46678 Eigenvalues --- 0.46759 0.46935 0.47090 0.47529 0.47736 Eigenvalues --- 0.48061 0.48295 0.49484 0.51126 0.52092 Eigenvalues --- 0.52763 0.54014 0.54319 0.56430 0.59545 Eigenvalues --- 0.63691 0.67995 1.26588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.32907728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10794258D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 -0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 -0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 -0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 -0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 -0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 -0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11770 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11194 0.00000 0.00000 -0.00000 -0.00000 -3.11195 D5 1.26012 0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 -0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10671 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00001 -0.00001 -1.57247 D15 2.56493 -0.00000 0.00000 -0.00002 -0.00002 2.56492 D16 0.52386 -0.00000 0.00000 -0.00002 -0.00002 0.52384 D17 1.52625 -0.00000 0.00000 -0.00002 -0.00002 1.52623 D18 -0.61955 -0.00000 0.00000 -0.00002 -0.00002 -0.61957 D19 -2.66063 -0.00000 0.00000 -0.00002 -0.00002 -2.66065 D20 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 3.14047 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3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.703237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.974689 6.690761 2 9 0 -2.005713 10.809890 2.800684 3 9 0 2.376879 9.376341 -0.045206 4 8 0 1.082202 8.429157 4.468246 5 7 0 1.113726 11.197463 5.094418 6 7 0 2.110727 10.925703 5.960579 7 7 0 2.709680 12.600559 4.564306 8 7 0 -0.487485 7.381429 6.489831 9 7 0 3.762028 4.214171 11.976208 10 6 0 3.041272 11.791809 5.602533 11 6 0 1.488468 12.192830 4.270739 12 6 0 -0.111224 10.433395 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351088 8.339121 4.375555 15 6 0 -1.359641 7.114141 3.454090 16 6 0 -1.472872 7.892053 5.805473 17 6 0 -2.183146 7.278340 8.048180 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979139 4.695374 11.264641 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114193 6.366088 10.060063 22 6 0 0.815952 5.792531 10.910347 23 6 0 2.015211 5.286093 10.390444 24 6 0 2.268740 5.363328 9.014990 25 6 0 1.329047 5.936218 8.173049 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179769 9.297354 1.971189 28 6 0 1.290966 9.730390 0.659122 29 6 0 0.322971 10.513902 0.051132 30 6 0 -0.795761 10.871925 0.795767 31 6 0 -0.904815 10.438427 2.106543 32 1 0 3.992241 11.844983 6.115387 33 1 0 0.847759 12.585374 3.493320 34 1 0 0.913497 7.994715 5.326202 35 1 0 -2.211901 8.970716 4.138448 36 1 0 -2.733202 7.070673 8.954774 37 1 0 -1.027603 6.774975 10.479588 38 1 0 0.624861 5.741241 11.976800 39 1 0 3.197452 4.972061 8.613624 40 1 0 1.520224 5.990341 7.107176 41 1 0 1.956270 8.687224 2.415416 42 1 0 0.444781 10.833871 -0.977527 43 1 0 -1.585663 11.482755 0.372736 44 1 0 -0.939444 11.086313 4.830999 45 1 0 -0.257529 10.108591 6.143625 46 1 0 -0.475119 6.499511 3.636288 47 1 0 -2.250847 6.507581 3.634409 48 1 0 -1.360421 7.421574 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907971 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436665 3.891314 5.597122 2.838415 0.000000 6 N 5.915077 5.190705 6.208125 3.085071 1.348369 7 N 7.622600 5.343388 5.635064 4.478673 2.190152 8 N 2.553890 5.260149 7.408844 2.765585 4.367284 9 N 9.343900 12.687024 13.156026 9.017598 10.155732 10 C 7.197945 5.855474 6.178419 4.053640 2.080111 11 C 6.593036 4.035206 5.229653 3.790686 1.345227 12 C 4.083235 3.012064 5.822690 2.419818 1.443817 13 C 4.030936 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875091 2.436718 3.842159 15 C 3.713292 3.808268 5.596803 2.953028 5.047943 16 C 1.735557 4.222138 7.159200 2.933438 4.256974 17 C 1.713547 6.327681 9.523568 4.980242 5.912157 18 C 2.541054 6.343760 8.777350 4.077289 5.328707 19 C 8.184604 11.570420 12.255073 7.983138 9.155794 20 C 3.980310 7.628431 9.477667 4.755231 6.038313 21 C 4.696554 8.719163 10.834368 6.079147 7.036164 22 C 6.070422 9.944965 11.632039 6.965871 7.945250 23 C 6.760363 10.211984 11.214443 6.769179 7.987794 24 C 6.292556 9.303418 9.909749 5.610710 7.123347 25 C 4.977692 7.983458 8.970625 4.472275 6.099593 26 C 5.258510 2.373359 3.623314 2.355569 3.015539 27 C 6.417900 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341879 4.030659 4.674993 29 C 7.831497 3.615303 2.349865 4.943025 5.150464 30 C 6.916898 2.342547 3.606890 4.793846 4.714924 31 C 5.596671 1.353438 4.065411 3.682803 3.684839 32 H 7.980652 6.930666 6.830556 4.780091 3.122100 33 H 6.782830 3.431383 5.015702 4.275463 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217360 35 H 2.840965 2.283569 6.222893 3.354574 4.114860 36 H 2.448668 7.237666 10.603239 6.044148 6.836052 37 H 4.420603 8.729422 11.363490 6.582084 7.289976 38 H 6.768008 10.807970 12.681173 7.988269 8.796393 39 H 7.118213 9.743893 9.749172 5.797409 7.448647 40 H 4.920741 7.362483 7.959612 3.619895 5.597370 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865274 4.503374 2.593573 5.987103 6.119493 43 H 7.356769 2.554236 4.507039 5.763260 5.446318 44 H 4.151772 2.309874 6.139982 3.358440 2.072981 45 H 3.489196 3.837084 6.765939 2.724385 2.041279 46 H 4.206825 4.649766 5.473888 2.615518 5.169267 47 H 3.464302 4.389197 6.571545 3.936617 5.953736 48 H 4.608589 3.471784 4.877946 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426362 6.416294 0.000000 9 N 9.162928 11.241674 7.628251 0.000000 10 C 1.320702 1.357182 5.717594 9.927932 0.000000 11 C 2.201903 1.320524 5.654940 11.322647 2.084633 12 C 2.428929 3.599160 3.369685 10.039902 3.467600 13 C 3.296759 4.404940 2.968398 10.008630 4.285968 14 C 4.602919 5.889425 2.476519 10.046347 5.720083 15 C 5.731835 6.920458 3.169830 10.357017 6.772327 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008217 8.025157 2.305287 7.756522 7.324421 18 C 5.221104 7.349926 1.377438 6.859216 6.524974 19 C 8.228256 10.366245 6.483146 1.162239 9.078696 20 C 5.608516 7.846396 2.461030 5.390397 6.827363 21 C 6.522739 8.777598 3.730525 4.829850 7.698375 22 C 7.247489 9.497773 4.874885 3.508083 8.313621 23 C 7.172030 9.376971 5.086128 2.591339 8.142557 24 C 6.347787 8.507675 4.248051 3.509883 7.318951 25 C 5.513711 7.703416 2.867341 4.832066 6.620213 26 C 4.032521 4.368328 4.425231 11.345274 4.659877 27 C 4.408337 4.469458 5.183496 11.515520 4.782693 28 C 5.496019 5.049860 6.532815 12.830091 5.634743 29 C 6.187666 5.515366 7.205975 13.918375 6.311914 30 C 5.926705 5.429381 6.685878 13.787726 6.218842 31 C 4.917776 4.876474 5.360281 12.567063 5.442903 32 H 2.099795 2.149816 6.334940 9.624527 1.081753 33 H 3.230629 2.148021 6.151667 12.269042 3.144841 34 H 3.229006 5.002055 1.921693 8.162673 4.361388 35 H 5.082051 6.130178 3.320910 10.942715 6.139865 36 H 6.876780 8.915201 3.348994 7.712113 8.177481 37 H 6.891958 9.104684 4.071568 5.633662 8.093827 38 H 8.079688 10.312215 5.833897 3.489092 9.114807 39 H 6.607985 8.650368 4.888181 3.492866 7.456542 40 H 5.101095 7.181642 2.519352 5.646940 6.183411 41 H 4.195572 4.527643 4.927261 10.708768 4.579671 42 H 7.135904 6.242025 8.279488 14.920583 7.138389 43 H 6.722916 6.104812 7.446189 14.699343 6.989622 44 H 3.256576 3.959820 4.084379 10.971973 4.115712 45 H 2.511934 4.184314 2.758650 9.215208 3.742739 46 H 5.628508 6.944563 2.986745 9.629665 6.651282 47 H 6.629795 7.911758 3.467924 10.535654 7.733246 48 H 6.080014 6.931680 4.176795 11.319271 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542724 1.564091 0.000000 15 C 5.879772 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204307 4.782155 4.813015 3.912256 4.670202 18 C 6.661861 4.379522 4.266506 3.668016 4.343729 19 C 10.360918 8.962785 8.925030 8.915562 9.256357 20 C 7.374859 5.359819 5.279502 4.930517 5.474341 21 C 8.368735 6.405261 6.525922 6.142995 6.763845 22 C 9.246649 7.484606 7.592210 7.340619 7.878809 23 C 9.242904 7.673299 7.625208 7.538688 7.927445 24 C 8.352176 6.826710 6.592808 6.594153 6.866884 25 C 7.375543 5.627579 5.337016 5.232401 5.557438 26 C 3.298165 2.514032 1.523566 2.534569 2.995632 27 C 3.710392 3.580683 2.532167 3.620003 3.662515 28 C 4.375659 4.720968 3.806714 4.767384 4.656428 29 C 4.688525 5.079993 4.350247 5.121795 5.096046 30 C 4.363246 4.392022 3.848214 4.420223 4.637411 31 C 3.672803 3.108368 2.562049 3.123246 3.615747 32 H 3.129314 4.453988 5.212208 6.623387 7.622730 33 H 1.081194 2.858399 3.576230 4.862503 5.899876 34 H 4.366780 2.653892 1.922023 2.480058 3.073657 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123988 5.740243 5.872316 4.948580 5.669752 37 H 8.615891 6.560176 6.818619 6.309549 7.041513 38 H 10.087230 8.347757 8.555193 8.272380 8.857747 39 H 8.597720 7.282556 6.933635 7.070186 7.209465 40 H 6.820356 5.136487 4.617548 4.606837 4.785560 41 H 3.993787 3.820294 2.723204 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060657 43 H 5.014870 5.072944 4.697425 5.095098 5.350759 44 H 2.726358 1.091399 2.187958 2.814950 4.224996 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550392 10.525407 7.367876 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909426 9.544152 30 C 5.868157 8.211954 7.959616 12.727803 9.090936 31 C 4.526455 6.850061 6.606926 11.486449 7.762237 32 H 6.751975 7.919933 7.032497 8.868940 7.123442 33 H 5.723517 7.622188 7.212805 11.277780 8.073478 34 H 2.436185 4.184682 3.169493 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032293 2.684770 4.592372 2.151113 41 H 4.887105 7.130761 6.272195 9.761655 6.903003 42 H 7.638113 10.050432 9.625274 13.927483 10.614803 43 H 6.513102 8.771918 8.661001 13.621290 9.867023 44 H 3.381929 5.137870 5.005716 9.878823 6.125897 45 H 2.550381 3.917353 3.530032 8.124269 4.475609 46 H 2.764064 4.794656 4.184802 8.566129 5.079882 47 H 2.689893 4.481074 4.392493 9.426414 5.577317 48 H 3.434239 5.704169 5.400073 10.234687 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033778 9.075261 9.029448 7.920552 6.709400 27 C 8.700375 9.608574 9.363334 8.141102 7.055677 28 C 10.083188 10.991814 10.722636 9.478808 8.417617 29 C 10.843163 11.851453 11.708759 10.519752 9.377255 30 C 10.324450 11.432523 11.452550 10.358157 9.126899 31 C 8.970368 10.102097 10.183128 9.140827 7.877977 32 H 7.901998 8.349410 8.074887 7.306847 6.800007 33 H 9.095438 10.057635 10.110033 9.201412 8.145108 34 H 5.110578 6.003483 5.847816 4.729486 3.537602 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928705 4.249049 5.271935 5.285649 4.289517 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253188 9.046736 8.670192 7.395965 6.411847 42 H 11.920651 12.917989 12.746562 11.537073 10.416428 43 H 11.053950 12.214240 12.317442 11.269089 10.005223 44 H 7.092579 8.250092 8.560371 7.781438 6.545138 45 H 5.418982 6.519385 6.815959 6.094612 4.903517 46 H 6.435289 7.421497 7.300188 6.144112 4.914724 47 H 6.773059 7.928167 8.083025 7.119455 5.808730 48 H 7.826870 8.928789 8.928322 7.816196 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632361 5.619145 6.445093 7.211831 7.222891 33 H 3.133942 3.638433 4.047227 4.051550 3.593585 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023516 9.207203 37 H 8.337196 9.144820 10.514361 11.160480 10.517373 38 H 10.054506 10.633255 12.018604 12.848774 12.383763 39 H 8.143521 8.179312 9.463111 10.596741 10.577004 40 H 5.888130 6.118056 7.457743 8.466628 8.308281 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976793 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652278 4.735098 5.441106 5.223923 47 H 4.005067 4.724221 5.637665 5.959448 5.405799 48 H 2.663180 3.187432 3.925586 4.235472 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483085 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992599 4.943473 0.000000 35 H 2.826887 7.117660 4.779484 3.483023 0.000000 36 H 7.847486 8.722829 8.547672 5.226739 5.203740 37 H 9.140232 8.363616 9.278236 5.640303 6.814242 38 H 11.037456 9.107748 10.902352 7.027938 8.939602 39 H 9.436729 7.355946 9.471067 5.015978 8.079451 40 H 7.118470 6.432057 7.550274 2.749091 5.623587 41 H 3.368667 5.273178 4.193596 3.168536 4.519165 42 H 3.389583 7.994764 4.818571 6.929466 6.058259 43 H 2.135477 8.013880 4.107963 6.553552 4.569804 44 H 2.800646 5.152354 2.688989 3.638213 2.564083 45 H 4.101926 4.590905 3.792128 2.551069 3.022426 46 H 4.247331 7.394411 6.229621 2.649471 3.061933 47 H 4.426932 8.580167 6.823550 3.884173 2.514479 48 H 3.065671 7.872802 5.720516 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306852 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761552 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808579 10.093143 7.332172 5.429174 42 H 11.086561 12.243694 13.920557 11.572735 9.485715 43 H 9.717751 11.163471 13.134143 11.540345 9.228534 44 H 6.028968 7.106473 9.059764 8.294952 6.099170 45 H 4.822910 5.523277 7.340183 6.664963 4.587899 46 H 5.806157 6.871090 8.446838 6.371401 4.035804 47 H 5.371780 6.958757 8.857339 7.538857 5.152536 48 H 6.700822 8.106800 9.918426 8.081799 5.696715 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491170 6.396889 6.059440 4.762529 4.399948 47 H 4.892507 6.874093 5.986095 4.910844 4.820451 48 H 3.549987 5.132953 4.547081 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918707302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000013 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2388 722. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3130 1505. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000017 -0.000000325 -0.000000267 2 9 0.000000134 0.000000408 0.000000262 3 9 0.000000363 0.000001076 0.000000328 4 8 0.000000106 0.000000182 -0.000000062 5 7 -0.000000178 0.000000024 0.000000364 6 7 -0.000000003 -0.000000044 0.000000859 7 7 -0.000000247 0.000000124 0.000000982 8 7 0.000000035 -0.000000211 -0.000000346 9 7 -0.000000368 -0.000001093 -0.000000512 10 6 -0.000000035 0.000000076 0.000000570 11 6 0.000000167 0.000000490 0.000000821 12 6 0.000000011 -0.000000044 0.000000250 13 6 0.000000141 0.000000223 0.000000169 14 6 0.000000142 0.000000102 -0.000000162 15 6 0.000000169 0.000000312 -0.000000368 16 6 -0.000000135 -0.000000098 -0.000000338 17 6 -0.000000188 -0.000000506 -0.000000505 18 6 -0.000000264 -0.000000502 -0.000000123 19 6 -0.000000427 -0.000000936 -0.000000602 20 6 -0.000000179 -0.000000569 -0.000000384 21 6 -0.000000293 -0.000000841 -0.000000428 22 6 -0.000000246 -0.000000998 -0.000000512 23 6 -0.000000266 -0.000000866 -0.000000378 24 6 -0.000000233 -0.000000593 -0.000000395 25 6 -0.000000063 -0.000000517 -0.000000380 26 6 0.000000175 0.000000509 0.000000174 27 6 0.000000306 0.000000635 0.000000172 28 6 0.000000327 0.000000912 0.000000241 29 6 0.000000374 0.000000987 0.000000373 30 6 0.000000314 0.000000802 0.000000344 31 6 0.000000128 0.000000625 0.000000187 32 1 -0.000000175 -0.000000037 0.000000883 33 1 0.000000032 0.000000360 0.000000812 34 1 -0.000000010 0.000000032 0.000000031 35 1 0.000000085 0.000000200 -0.000000122 36 1 -0.000000184 -0.000000736 -0.000000508 37 1 -0.000000326 -0.000000924 -0.000000426 38 1 -0.000000417 -0.000001158 -0.000000493 39 1 -0.000000155 -0.000000508 -0.000000431 40 1 -0.000000065 -0.000000281 -0.000000403 41 1 0.000000218 0.000000609 0.000000171 42 1 0.000000430 0.000001169 0.000000443 43 1 0.000000300 0.000000867 0.000000403 44 1 -0.000000036 0.000000095 0.000000334 45 1 -0.000000130 -0.000000128 0.000000309 46 1 0.000000214 0.000000317 -0.000000428 47 1 0.000000199 0.000000262 -0.000000567 48 1 0.000000271 0.000000515 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001169 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000045 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= 5.28D-11 DEPred=-8.70D-12 R=-6.06D+00 Trust test=-6.06D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 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 --- 0.00214 0.00303 0.00329 0.00424 0.00773 Eigenvalues --- 0.00964 0.01033 0.01148 0.01423 0.01643 Eigenvalues --- 0.01804 0.01898 0.02046 0.02077 0.02078 Eigenvalues --- 0.02139 0.02152 0.02174 0.02185 0.02194 Eigenvalues --- 0.02204 0.02210 0.02220 0.02235 0.02242 Eigenvalues --- 0.02257 0.02263 0.02272 0.02294 0.02423 Eigenvalues --- 0.02429 0.02499 0.03152 0.04616 0.04720 Eigenvalues --- 0.04888 0.05035 0.05464 0.05562 0.05596 Eigenvalues --- 0.05738 0.05985 0.06041 0.06702 0.07306 Eigenvalues --- 0.07404 0.08476 0.08814 0.09760 0.12689 Eigenvalues --- 0.15080 0.15256 0.15785 0.15889 0.15939 Eigenvalues --- 0.15972 0.16001 0.16002 0.16007 0.16014 Eigenvalues --- 0.16027 0.16048 0.16148 0.16887 0.18469 Eigenvalues --- 0.19006 0.19471 0.20710 0.21738 0.22107 Eigenvalues --- 0.22317 0.22855 0.22986 0.23450 0.23828 Eigenvalues --- 0.24080 0.24499 0.24688 0.24932 0.24972 Eigenvalues --- 0.25053 0.25264 0.25726 0.25771 0.26800 Eigenvalues --- 0.27236 0.28199 0.29440 0.30129 0.30619 Eigenvalues --- 0.32660 0.33617 0.34433 0.34457 0.34539 Eigenvalues --- 0.34581 0.34703 0.34807 0.34864 0.35338 Eigenvalues --- 0.35420 0.35459 0.35470 0.35496 0.35500 Eigenvalues --- 0.35702 0.35892 0.35983 0.36572 0.37054 Eigenvalues --- 0.39539 0.40714 0.41403 0.41906 0.42420 Eigenvalues --- 0.42898 0.43880 0.45480 0.45801 0.46680 Eigenvalues --- 0.46775 0.46962 0.47036 0.47538 0.47716 Eigenvalues --- 0.48061 0.48298 0.49312 0.51155 0.52053 Eigenvalues --- 0.52677 0.53991 0.54332 0.56448 0.59518 Eigenvalues --- 0.63509 0.67982 1.26566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.63785361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14417286D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.231265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963368 7.974697 6.690761 2 9 0 -2.005712 10.809883 2.800685 3 9 0 2.376889 9.376354 -0.045202 4 8 0 1.082207 8.429154 4.468246 5 7 0 1.113720 11.197467 5.094415 6 7 0 2.110733 10.925704 5.960560 7 7 0 2.709652 12.600590 4.564307 8 7 0 -0.487483 7.381421 6.489829 9 7 0 3.762017 4.214153 11.976209 10 6 0 3.041265 11.791826 5.602516 11 6 0 1.488441 12.192853 4.270748 12 6 0 -0.111225 10.433390 5.111897 13 6 0 -0.056024 9.193825 4.178893 14 6 0 -1.351082 8.339114 4.375553 15 6 0 -1.359630 7.114134 3.454089 16 6 0 -1.472869 7.892048 5.805470 17 6 0 -2.183142 7.278348 8.048182 18 6 0 -0.863337 7.033939 7.768628 19 6 0 2.979130 4.695360 11.264642 20 6 0 0.124100 6.441113 8.680367 21 6 0 -0.114178 6.366118 10.060067 22 6 0 0.815964 5.792558 10.910352 23 6 0 2.015205 5.286083 10.390445 24 6 0 2.268720 5.363285 9.014987 25 6 0 1.329030 5.936179 8.173045 26 6 0 0.063088 9.648903 2.729765 27 6 0 1.179776 9.297359 1.971191 28 6 0 1.290973 9.730398 0.659125 29 6 0 0.322976 10.513908 0.051135 30 6 0 -0.795758 10.871925 0.795770 31 6 0 -0.904812 10.438424 2.106544 32 1 0 3.992240 11.845002 6.115359 33 1 0 0.847717 12.585402 3.493344 34 1 0 0.913503 7.994712 5.326201 35 1 0 -2.211896 8.970707 4.138443 36 1 0 -2.733197 7.070687 8.954777 37 1 0 -1.027574 6.775036 10.479595 38 1 0 0.624885 5.741294 11.976809 39 1 0 3.197419 4.971990 8.613618 40 1 0 1.520196 5.990278 7.107169 41 1 0 1.956279 8.687231 2.415418 42 1 0 0.444787 10.833878 -0.977523 43 1 0 -1.585662 11.482753 0.372738 44 1 0 -0.939449 11.086302 4.831003 45 1 0 -0.257526 10.108584 6.143627 46 1 0 -0.475107 6.499505 3.636290 47 1 0 -2.250836 6.507572 3.634405 48 1 0 -1.360407 7.421565 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907961 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436655 3.891307 5.597117 2.838421 0.000000 6 N 5.915078 5.190698 6.208100 3.085065 1.348369 7 N 7.622588 5.343374 5.635069 4.478691 2.190152 8 N 2.553891 5.260148 7.408848 2.765587 4.367291 9 N 9.343899 12.687025 13.156034 9.017601 10.155749 10 C 7.197943 5.855463 6.178400 4.053645 2.080111 11 C 6.593020 4.035194 5.229669 3.790707 1.345227 12 C 4.083223 3.012064 5.822689 2.419819 1.443817 13 C 4.030931 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713300 3.808270 5.596807 2.953026 5.047944 16 C 1.735557 4.222134 7.159202 2.933439 4.256975 17 C 1.713547 6.327673 9.523570 4.980241 5.912151 18 C 2.541053 6.343755 8.777353 4.077290 5.328708 19 C 8.184603 11.570420 12.255080 7.983141 9.155810 20 C 3.980310 7.628427 9.477672 4.755233 6.038319 21 C 4.696555 8.719150 10.834363 6.079139 7.036147 22 C 6.070423 9.944954 11.632036 6.965864 7.945239 23 C 6.760362 10.211983 11.214449 6.769182 7.987807 24 C 6.292554 9.303426 9.909765 5.610724 7.123383 25 C 4.977690 7.983467 8.970641 4.472291 6.099628 26 C 5.258507 2.373359 3.623314 2.355569 3.015534 27 C 6.417899 3.622585 2.346308 2.645483 3.656406 28 C 7.586998 4.076726 1.341878 4.030659 4.674988 29 C 7.831494 3.615303 2.349865 4.943025 5.150457 30 C 6.916892 2.342547 3.606890 4.793846 4.714916 31 C 5.596665 1.353438 4.065411 3.682803 3.684833 32 H 7.980654 6.930654 6.830527 4.780093 3.122100 33 H 6.782806 3.431370 5.015742 4.275490 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217367 35 H 2.840964 2.283567 6.222892 3.354573 4.114859 36 H 2.448669 7.237657 10.603241 6.044147 6.836043 37 H 4.420604 8.729398 11.363476 6.582066 7.289938 38 H 6.768009 10.807954 12.681164 7.988257 8.796370 39 H 7.118211 9.743909 9.749198 5.797432 7.448702 40 H 4.920738 7.362501 7.959639 3.619927 5.597430 41 H 6.556614 4.511258 2.589683 2.246043 3.766725 42 H 8.865271 4.503374 2.593573 5.987103 6.119486 43 H 7.356762 2.554236 4.507039 5.763260 5.446309 44 H 4.151751 2.309873 6.139983 3.358440 2.072980 45 H 3.489185 3.837086 6.765937 2.724384 2.041280 46 H 4.206831 4.649769 5.473896 2.615516 5.169270 47 H 3.464314 4.389197 6.571549 3.936615 5.953736 48 H 4.608596 3.471788 4.877948 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426375 6.416309 0.000000 9 N 9.162952 11.241712 7.628250 0.000000 10 C 1.320702 1.357182 5.717610 9.927970 0.000000 11 C 2.201904 1.320524 5.654951 11.322673 2.084632 12 C 2.428930 3.599160 3.369686 10.039905 3.467600 13 C 3.296753 4.404946 2.968399 10.008632 4.285967 14 C 4.602919 5.889428 2.476519 10.046346 5.720085 15 C 5.731831 6.920465 3.169827 10.357012 6.772328 16 C 4.697800 6.419060 1.303868 8.888698 5.968824 17 C 6.008222 8.025152 2.305287 7.756521 7.324425 18 C 5.221115 7.349934 1.377438 6.859215 6.524987 19 C 8.228280 10.366280 6.483145 1.162239 9.078732 20 C 5.608531 7.846412 2.461030 5.390396 6.827383 21 C 6.522730 8.777587 3.730522 4.829850 7.698369 22 C 7.247487 9.497770 4.874883 3.508082 8.313622 23 C 7.172052 9.377001 5.086127 2.591339 8.142589 24 C 6.347833 8.507734 4.248052 3.509883 7.319011 25 C 5.513756 7.703471 2.867343 4.832066 6.620270 26 C 4.032507 4.368329 4.425233 11.345277 4.659867 27 C 4.408317 4.469464 5.183499 11.515526 4.782680 28 C 5.495996 5.049861 6.532818 12.830097 5.634725 29 C 6.187646 5.515359 7.205977 13.918380 6.311894 30 C 5.926689 5.429370 6.685878 13.787729 6.218824 31 C 4.917763 4.876465 5.360282 12.567065 5.442889 32 H 2.099795 2.149816 6.334959 9.624574 1.081753 33 H 3.230629 2.148021 6.151675 12.269066 3.144841 34 H 3.229007 5.002074 1.921696 8.162675 4.361399 35 H 5.082052 6.130175 3.320911 10.942716 6.139864 36 H 6.876784 8.915193 3.348994 7.712110 8.177483 37 H 6.891929 9.104645 4.071563 5.633663 8.093796 38 H 8.079672 10.312195 5.833894 3.489092 9.114792 39 H 6.608049 8.650455 4.888184 3.492865 7.456627 40 H 5.101164 7.181725 2.519357 5.646940 6.183494 41 H 4.195551 4.527656 4.927265 10.708774 4.579662 42 H 7.135882 6.242016 8.279489 14.920589 7.138367 43 H 6.722901 6.104796 7.446188 14.699345 6.989603 44 H 3.256579 3.959815 4.084375 10.971973 4.115712 45 H 2.511941 4.184314 2.758650 9.215208 3.742743 46 H 5.628503 6.944577 2.986740 9.629657 6.651285 47 H 6.629794 7.911764 3.467921 10.535647 7.733249 48 H 6.080005 6.931684 4.176792 11.319265 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374608 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879781 3.914627 2.559267 1.532888 0.000000 16 C 5.442577 2.965390 2.519489 1.503118 2.479308 17 C 7.204296 4.782144 4.813011 3.912257 4.670207 18 C 6.661863 4.379516 4.266505 3.668016 4.343730 19 C 10.360942 8.962787 8.925032 8.915561 9.256352 20 C 7.374868 5.359816 5.279501 4.930516 5.474339 21 C 8.368718 6.405240 6.525911 6.142992 6.763847 22 C 9.246640 7.484590 7.592202 7.340616 7.878810 23 C 9.242924 7.673300 7.625209 7.538688 7.927441 24 C 8.352223 6.826728 6.592820 6.594154 6.866876 25 C 7.375588 5.627599 5.337029 5.232403 5.557429 26 C 3.298172 2.514032 1.523567 2.534569 2.995635 27 C 3.710408 3.580682 2.532167 3.620004 3.662518 28 C 4.375672 4.720967 3.806715 4.767385 4.656431 29 C 4.688529 5.079993 4.350247 5.121796 5.096050 30 C 4.363243 4.392021 3.848214 4.420222 4.637414 31 C 3.672800 3.108368 2.562049 3.123245 3.615749 32 H 3.129313 4.453988 5.212205 6.623388 7.622728 33 H 1.081194 2.858398 3.576244 4.862507 5.899890 34 H 4.366798 2.653892 1.922023 2.480058 3.073655 35 H 4.908383 2.738590 2.167764 1.093678 2.154428 36 H 8.123973 5.740230 5.872312 4.948581 5.669758 37 H 8.615848 6.560139 6.818599 6.309542 7.041518 38 H 10.087205 8.347732 8.555179 8.272376 8.857750 39 H 8.597790 7.282586 6.933655 7.070190 7.209453 40 H 6.820427 5.136525 4.617573 4.606842 4.785545 41 H 3.993809 3.820293 2.723205 3.860304 3.814279 42 H 5.520904 6.127852 5.434079 6.172877 6.060660 43 H 5.014861 5.072943 4.697424 5.095097 5.350761 44 H 2.726351 1.091399 2.187957 2.814945 4.224993 45 H 3.301552 1.091499 2.176595 2.730013 4.173126 46 H 6.055764 4.217260 2.780182 2.167488 1.092404 47 H 6.834438 4.708817 3.511356 2.171037 1.093014 48 H 5.861773 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594517 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026625 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860785 6.241044 5.752081 10.290045 6.760422 27 C 4.869612 7.232941 6.550394 10.525412 7.367878 28 C 6.123987 8.525267 7.902972 11.860795 8.747646 29 C 6.573552 8.983442 8.548522 12.909431 9.544153 30 C 5.868155 8.211949 7.959614 12.727805 9.090935 31 C 4.526453 6.850056 6.606923 11.486451 7.762235 32 H 6.751984 7.919942 7.032514 8.868985 7.123468 33 H 5.723515 7.622170 7.212802 11.277800 8.073483 34 H 2.436187 4.184682 3.169494 7.100537 3.779848 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603661 2.938675 37 H 4.826328 2.738691 2.728249 4.582033 2.162193 38 H 6.863798 5.067708 4.646990 2.672758 3.406914 39 H 6.182558 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032288 2.684769 4.592372 2.151113 41 H 4.887108 7.130763 6.272198 9.761661 6.903007 42 H 7.638113 10.050431 9.625274 13.927488 10.614804 43 H 6.513099 8.771912 8.660998 13.621292 9.867021 44 H 3.381920 5.137852 5.005705 9.878822 6.125889 45 H 2.550380 3.917341 3.530025 8.124268 4.475604 46 H 2.764064 4.794661 4.184801 8.566122 5.079879 47 H 2.689894 4.481083 4.392495 9.426408 5.577317 48 H 3.434240 5.704174 5.400073 10.234681 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033768 9.075254 9.029450 7.920565 6.709413 27 C 8.700368 9.608569 9.363339 8.141117 7.055692 28 C 10.083181 10.991810 10.722641 9.478823 8.417632 29 C 10.843154 11.851447 11.708763 10.519766 9.377269 30 C 10.324440 11.432515 11.452551 10.358169 9.126911 31 C 8.970357 10.102088 10.183129 9.140838 7.877988 32 H 7.901997 8.349418 8.074927 7.306916 6.800070 33 H 9.095416 10.057622 10.110049 9.201455 8.145148 34 H 5.110571 6.003478 5.847819 4.729499 3.537618 35 H 6.800731 8.070150 8.398355 7.541226 6.166403 36 H 2.928710 4.249051 5.271933 5.285643 4.289511 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253183 9.046732 8.670198 7.395982 6.411864 42 H 11.920643 12.917983 12.746566 11.537087 10.416441 43 H 11.053939 12.214231 12.317443 11.269100 10.005233 44 H 7.092554 8.250073 8.560369 7.781452 6.545151 45 H 5.418958 6.519366 6.815958 6.094628 4.903535 46 H 6.435291 7.421497 7.300182 6.144100 4.914712 47 H 6.773068 7.928172 8.083020 7.119441 5.808716 48 H 7.826871 8.928789 8.928318 7.816187 6.534857 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632347 5.619125 6.445067 7.211805 7.222869 33 H 3.133963 3.638467 4.047261 4.051573 3.593594 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295011 8.309026 9.596137 10.023513 9.207198 37 H 8.337177 9.144804 10.514345 11.160463 10.517353 38 H 10.054493 10.633244 12.018593 12.848762 12.383749 39 H 8.143542 8.179336 9.463135 10.596763 10.577024 40 H 5.888155 6.118083 7.457768 8.466651 8.308302 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976795 4.043477 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321167 3.652285 4.735105 5.441113 5.223929 47 H 4.005069 4.724224 5.637668 5.959451 5.405800 48 H 2.663182 3.187433 3.925588 4.235476 3.849019 31 32 33 34 35 31 C 0.000000 32 H 6.483069 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432176 4.992608 4.943494 0.000000 35 H 2.826885 7.117660 4.779478 3.483024 0.000000 36 H 7.847480 8.722837 8.547648 5.226740 5.203740 37 H 9.140211 8.363590 9.278188 5.640288 6.814235 38 H 11.037442 9.107740 10.902323 7.027928 8.939598 39 H 9.436748 7.356041 9.471133 5.015997 8.079457 40 H 7.118491 6.432145 7.550340 2.749123 5.623593 41 H 3.368667 5.273161 4.193635 3.168536 4.519165 42 H 3.389583 7.994735 4.818593 6.929466 6.058257 43 H 2.135477 8.013857 4.107961 6.553552 4.569801 44 H 2.800646 5.152355 2.688977 3.638211 2.564079 45 H 4.101927 4.590910 3.792122 2.551068 3.022431 46 H 4.247335 7.394411 6.229643 2.649468 3.061933 47 H 4.426933 8.580168 6.823558 3.884172 2.514478 48 H 3.065675 7.872795 5.720533 3.745641 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306866 0.000000 38 H 4.709211 2.457822 0.000000 39 H 6.300248 4.958166 4.303582 0.000000 40 H 4.761543 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808565 10.093134 7.332198 5.429204 42 H 11.086559 12.243676 13.920545 11.572757 9.485738 43 H 9.717745 11.163450 13.134128 11.540364 9.228553 44 H 6.028948 7.106432 9.059735 8.294979 6.099200 45 H 4.822897 5.523236 7.340155 6.664991 4.587935 46 H 5.806163 6.871096 8.446841 6.371384 4.035783 47 H 5.371790 6.958774 8.857350 7.538836 5.152510 48 H 6.700828 8.106803 9.918428 8.081788 5.696703 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976521 4.522265 0.000000 45 H 4.562972 7.192362 6.079098 1.773114 0.000000 46 H 3.491177 6.396896 6.059445 4.762527 4.399947 47 H 4.892510 6.874095 5.986096 4.910839 4.820452 48 H 3.549988 5.132957 4.547086 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307194 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9915834257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2740. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2415 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2740. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3112 1482. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000074 -0.000000323 -0.000000317 2 9 0.000000168 0.000000416 0.000000206 3 9 0.000000419 0.000001055 0.000000281 4 8 0.000000163 0.000000282 -0.000000156 5 7 -0.000000024 0.000000104 0.000000611 6 7 -0.000000205 0.000000126 0.000000562 7 7 0.000000107 0.000000301 0.000000891 8 7 -0.000000101 -0.000000163 -0.000000321 9 7 -0.000000409 -0.000001070 -0.000000554 10 6 -0.000000099 -0.000000091 0.000000846 11 6 -0.000000180 0.000000067 0.000000793 12 6 0.000000069 0.000000045 0.000000260 13 6 0.000000027 0.000000390 0.000000016 14 6 0.000000088 0.000000003 -0.000000198 15 6 0.000000203 0.000000346 -0.000000348 16 6 -0.000000006 -0.000000138 -0.000000137 17 6 -0.000000168 -0.000000520 -0.000000466 18 6 -0.000000044 -0.000000472 -0.000000374 19 6 -0.000000282 -0.000001006 -0.000000452 20 6 -0.000000161 -0.000000594 -0.000000456 21 6 -0.000000304 -0.000000843 -0.000000467 22 6 -0.000000294 -0.000001017 -0.000000481 23 6 -0.000000296 -0.000000849 -0.000000445 24 6 -0.000000201 -0.000000567 -0.000000408 25 6 -0.000000192 -0.000000430 -0.000000401 26 6 0.000000205 0.000000430 0.000000173 27 6 0.000000220 0.000000658 0.000000243 28 6 0.000000273 0.000000912 0.000000326 29 6 0.000000417 0.000000969 0.000000339 30 6 0.000000257 0.000000823 0.000000387 31 6 0.000000157 0.000000585 0.000000260 32 1 -0.000000116 0.000000004 0.000000885 33 1 0.000000026 0.000000407 0.000000751 34 1 -0.000000024 -0.000000090 0.000000181 35 1 0.000000102 0.000000180 -0.000000106 36 1 -0.000000258 -0.000000739 -0.000000472 37 1 -0.000000356 -0.000000970 -0.000000420 38 1 -0.000000426 -0.000001193 -0.000000489 39 1 -0.000000141 -0.000000472 -0.000000424 40 1 -0.000000044 -0.000000257 -0.000000357 41 1 0.000000214 0.000000603 0.000000152 42 1 0.000000422 0.000001178 0.000000425 43 1 0.000000303 0.000000878 0.000000378 44 1 -0.000000021 0.000000087 0.000000400 45 1 -0.000000058 -0.000000136 0.000000216 46 1 0.000000190 0.000000323 -0.000000438 47 1 0.000000191 0.000000249 -0.000000574 48 1 0.000000265 0.000000519 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001193 RMS 0.000000453 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 0.000000042 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= -6.32D-11 DEPred=-1.23D-11 R= 5.13D+00 Trust test= 5.13D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 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 --- 0.00210 0.00314 0.00329 0.00398 0.00763 Eigenvalues --- 0.00956 0.01026 0.01163 0.01434 0.01644 Eigenvalues --- 0.01804 0.01898 0.02047 0.02077 0.02078 Eigenvalues --- 0.02139 0.02151 0.02175 0.02185 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02257 0.02264 0.02273 0.02293 0.02422 Eigenvalues --- 0.02425 0.02500 0.03152 0.04612 0.04722 Eigenvalues --- 0.04898 0.05033 0.05468 0.05551 0.05598 Eigenvalues --- 0.05684 0.05894 0.06048 0.06694 0.07348 Eigenvalues --- 0.07394 0.08483 0.08831 0.09760 0.12704 Eigenvalues --- 0.15100 0.15286 0.15735 0.15907 0.15942 Eigenvalues --- 0.15973 0.16001 0.16002 0.16008 0.16014 Eigenvalues --- 0.16026 0.16050 0.16154 0.16907 0.18443 Eigenvalues --- 0.19103 0.19506 0.20807 0.21738 0.22114 Eigenvalues --- 0.22232 0.22808 0.22989 0.23450 0.23834 Eigenvalues --- 0.24077 0.24506 0.24700 0.24935 0.24978 Eigenvalues --- 0.25051 0.25281 0.25735 0.25781 0.26836 Eigenvalues --- 0.27257 0.28199 0.29442 0.30139 0.30662 Eigenvalues --- 0.32642 0.33616 0.34433 0.34456 0.34539 Eigenvalues --- 0.34590 0.34697 0.34810 0.34888 0.35338 Eigenvalues --- 0.35420 0.35459 0.35469 0.35495 0.35501 Eigenvalues --- 0.35703 0.35894 0.35982 0.36589 0.37046 Eigenvalues --- 0.39519 0.40669 0.41433 0.41908 0.42422 Eigenvalues --- 0.42950 0.43899 0.45499 0.45890 0.46666 Eigenvalues --- 0.46786 0.46946 0.47057 0.47550 0.47742 Eigenvalues --- 0.48064 0.48307 0.49476 0.51176 0.52141 Eigenvalues --- 0.52732 0.53993 0.54322 0.56451 0.59561 Eigenvalues --- 0.63598 0.68002 1.26550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.03747999D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09551956D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 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-0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.108034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974691 6.690762 2 9 0 -2.005713 10.809890 2.800684 3 9 0 2.376880 9.376342 -0.045206 4 8 0 1.082202 8.429157 4.468246 5 7 0 1.113726 11.197463 5.094418 6 7 0 2.110726 10.925704 5.960579 7 7 0 2.709679 12.600560 4.564307 8 7 0 -0.487485 7.381429 6.489831 9 7 0 3.762028 4.214169 11.976207 10 6 0 3.041271 11.791811 5.602533 11 6 0 1.488468 12.192831 4.270738 12 6 0 -0.111225 10.433395 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351087 8.339120 4.375555 15 6 0 -1.359640 7.114141 3.454090 16 6 0 -1.472872 7.892053 5.805473 17 6 0 -2.183146 7.278342 8.048181 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979139 4.695373 11.264640 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114192 6.366089 10.060063 22 6 0 0.815953 5.792532 10.910347 23 6 0 2.015211 5.286093 10.390444 24 6 0 2.268739 5.363326 9.014990 25 6 0 1.329046 5.936216 8.173048 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297354 1.971189 28 6 0 1.290966 9.730390 0.659122 29 6 0 0.322971 10.513902 0.051132 30 6 0 -0.795761 10.871925 0.795767 31 6 0 -0.904815 10.438426 2.106543 32 1 0 3.992240 11.844985 6.115388 33 1 0 0.847758 12.585374 3.493319 34 1 0 0.913497 7.994715 5.326202 35 1 0 -2.211901 8.970715 4.138448 36 1 0 -2.733202 7.070676 8.954775 37 1 0 -1.027601 6.774978 10.479588 38 1 0 0.624863 5.741244 11.976800 39 1 0 3.197451 4.972057 8.613623 40 1 0 1.520223 5.990338 7.107176 41 1 0 1.956270 8.687225 2.415416 42 1 0 0.444781 10.833871 -0.977527 43 1 0 -1.585663 11.482755 0.372736 44 1 0 -0.939444 11.086312 4.830999 45 1 0 -0.257530 10.108591 6.143624 46 1 0 -0.475118 6.499510 3.636288 47 1 0 -2.250846 6.507581 3.634409 48 1 0 -1.360420 7.421573 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436663 3.891314 5.597122 2.838415 0.000000 6 N 5.915076 5.190705 6.208125 3.085071 1.348369 7 N 7.622598 5.343387 5.635064 4.478673 2.190152 8 N 2.553890 5.260149 7.408844 2.765585 4.367284 9 N 9.343900 12.687024 13.156026 9.017598 10.155733 10 C 7.197944 5.855474 6.178419 4.053640 2.080111 11 C 6.593034 4.035205 5.229652 3.790686 1.345227 12 C 4.083234 3.012064 5.822690 2.419818 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875091 2.436718 3.842159 15 C 3.713293 3.808269 5.596803 2.953028 5.047943 16 C 1.735557 4.222138 7.159200 2.933438 4.256973 17 C 1.713547 6.327680 9.523568 4.980241 5.912156 18 C 2.541054 6.343760 8.777350 4.077289 5.328707 19 C 8.184604 11.570420 12.255073 7.983138 9.155795 20 C 3.980310 7.628430 9.477667 4.755231 6.038313 21 C 4.696554 8.719162 10.834367 6.079147 7.036163 22 C 6.070422 9.944964 11.632039 6.965870 7.945249 23 C 6.760363 10.211984 11.214443 6.769179 7.987795 24 C 6.292556 9.303418 9.909750 5.610710 7.123349 25 C 4.977692 7.983459 8.970626 4.472276 6.099594 26 C 5.258510 2.373359 3.623314 2.355569 3.015539 27 C 6.417899 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341879 4.030659 4.674993 29 C 7.831497 3.615303 2.349865 4.943025 5.150464 30 C 6.916897 2.342547 3.606890 4.793846 4.714924 31 C 5.596670 1.353438 4.065411 3.682803 3.684839 32 H 7.980651 6.930665 6.830557 4.780092 3.122100 33 H 6.782828 3.431382 5.015702 4.275463 2.135545 34 H 4.110054 4.777576 5.736062 0.976365 3.217361 35 H 2.840965 2.283569 6.222893 3.354574 4.114860 36 H 2.448668 7.237665 10.603239 6.044147 6.836050 37 H 4.420603 8.729421 11.363489 6.582083 7.289974 38 H 6.768008 10.807970 12.681172 7.988268 8.796392 39 H 7.118213 9.743893 9.749173 5.797410 7.448650 40 H 4.920741 7.362484 7.959613 3.619897 5.597373 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865274 4.503374 2.593573 5.987103 6.119493 43 H 7.356769 2.554236 4.507039 5.763260 5.446318 44 H 4.151770 2.309873 6.139982 3.358440 2.072981 45 H 3.489194 3.837084 6.765938 2.724384 2.041279 46 H 4.206826 4.649766 5.473888 2.615518 5.169267 47 H 3.464303 4.389197 6.571545 3.936617 5.953736 48 H 4.608590 3.471784 4.877946 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426363 6.416295 0.000000 9 N 9.162929 11.241675 7.628251 0.000000 10 C 1.320702 1.357182 5.717594 9.927933 0.000000 11 C 2.201903 1.320524 5.654940 11.322648 2.084633 12 C 2.428929 3.599160 3.369686 10.039902 3.467600 13 C 3.296759 4.404940 2.968398 10.008630 4.285968 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731835 6.920458 3.169830 10.357016 6.772328 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008216 8.025156 2.305287 7.756522 7.324420 18 C 5.221104 7.349925 1.377438 6.859216 6.524974 19 C 8.228258 10.366246 6.483145 1.162239 9.078697 20 C 5.608516 7.846396 2.461030 5.390397 6.827363 21 C 6.522738 8.777597 3.730525 4.829849 7.698374 22 C 7.247489 9.497772 4.874885 3.508082 8.313620 23 C 7.172031 9.376972 5.086128 2.591339 8.142558 24 C 6.347790 8.507677 4.248051 3.509883 7.318954 25 C 5.513713 7.703418 2.867341 4.832066 6.620216 26 C 4.032521 4.368328 4.425231 11.345274 4.659877 27 C 4.408337 4.469458 5.183496 11.515520 4.782694 28 C 5.496019 5.049860 6.532815 12.830091 5.634743 29 C 6.187667 5.515366 7.205975 13.918375 6.311914 30 C 5.926706 5.429381 6.685878 13.787726 6.218842 31 C 4.917776 4.876473 5.360282 12.567063 5.442903 32 H 2.099795 2.149816 6.334941 9.624529 1.081753 33 H 3.230629 2.148021 6.151667 12.269043 3.144841 34 H 3.229007 5.002056 1.921693 8.162673 4.361389 35 H 5.082051 6.130178 3.320910 10.942715 6.139865 36 H 6.876778 8.915200 3.348994 7.712113 8.177480 37 H 6.891956 9.104682 4.071568 5.633662 8.093824 38 H 8.079686 10.312213 5.833897 3.489092 9.114805 39 H 6.607989 8.650372 4.888181 3.492866 7.456547 40 H 5.101099 7.181645 2.519353 5.646940 6.183415 41 H 4.195572 4.527643 4.927261 10.708768 4.579672 42 H 7.135904 6.242025 8.279488 14.920583 7.138389 43 H 6.722916 6.104812 7.446189 14.699343 6.989622 44 H 3.256576 3.959820 4.084380 10.971973 4.115712 45 H 2.511934 4.184314 2.758650 9.215208 3.742739 46 H 5.628508 6.944563 2.986744 9.629664 6.651282 47 H 6.629796 7.911758 3.467923 10.535653 7.733247 48 H 6.080014 6.931680 4.176795 11.319270 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788021 2.542724 1.564091 0.000000 15 C 5.879772 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204306 4.782154 4.813015 3.912256 4.670202 18 C 6.661861 4.379522 4.266506 3.668016 4.343729 19 C 10.360919 8.962785 8.925030 8.915562 9.256356 20 C 7.374859 5.359819 5.279502 4.930517 5.474341 21 C 8.368734 6.405260 6.525922 6.142995 6.763845 22 C 9.246648 7.484606 7.592210 7.340619 7.878808 23 C 9.242904 7.673300 7.625208 7.538688 7.927444 24 C 8.352178 6.826711 6.592809 6.594153 6.866884 25 C 7.375545 5.627581 5.337017 5.232401 5.557437 26 C 3.298164 2.514032 1.523566 2.534569 2.995632 27 C 3.710392 3.580683 2.532167 3.620003 3.662515 28 C 4.375659 4.720968 3.806714 4.767384 4.656428 29 C 4.688525 5.079993 4.350247 5.121795 5.096046 30 C 4.363246 4.392022 3.848214 4.420223 4.637411 31 C 3.672803 3.108368 2.562049 3.123246 3.615747 32 H 3.129314 4.453988 5.212209 6.623387 7.622730 33 H 1.081194 2.858399 3.576230 4.862503 5.899876 34 H 4.366780 2.653892 1.922023 2.480058 3.073657 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123987 5.740241 5.872315 4.948580 5.669752 37 H 8.615889 6.560175 6.818618 6.309549 7.041513 38 H 10.087228 8.347756 8.555193 8.272380 8.857747 39 H 8.597723 7.282557 6.933636 7.070186 7.209464 40 H 6.820359 5.136490 4.617549 4.606837 4.785559 41 H 3.993787 3.820294 2.723204 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060657 43 H 5.014869 5.072943 4.697425 5.095098 5.350759 44 H 2.726359 1.091399 2.187958 2.814950 4.224996 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716314 1.402132 22 C 5.975488 4.403887 3.772468 2.451255 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550392 10.525407 7.367876 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909426 9.544152 30 C 5.868157 8.211953 7.959616 12.727802 9.090936 31 C 4.526455 6.850060 6.606926 11.486449 7.762236 32 H 6.751975 7.919931 7.032497 8.868942 7.123443 33 H 5.723516 7.622187 7.212804 11.277780 8.073478 34 H 2.436185 4.184681 3.169492 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032293 2.684770 4.592372 2.151113 41 H 4.887105 7.130761 6.272195 9.761655 6.903003 42 H 7.638113 10.050432 9.625273 13.927483 10.614803 43 H 6.513102 8.771917 8.661001 13.621290 9.867023 44 H 3.381928 5.137869 5.005715 9.878823 6.125897 45 H 2.550381 3.917351 3.530032 8.124269 4.475609 46 H 2.764064 4.794657 4.184801 8.566128 5.079881 47 H 2.689893 4.481075 4.392493 9.426413 5.577317 48 H 3.434239 5.704169 5.400073 10.234686 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033777 9.075261 9.029448 7.920553 6.709401 27 C 8.700375 9.608574 9.363334 8.141103 7.055678 28 C 10.083187 10.991814 10.722636 9.478808 8.417618 29 C 10.843162 11.851453 11.708759 10.519753 9.377256 30 C 10.324450 11.432523 11.452550 10.358158 9.126900 31 C 8.970368 10.102097 10.183129 9.140828 7.877977 32 H 7.901996 8.349409 8.074888 7.306850 6.800009 33 H 9.095437 10.057635 10.110034 9.201414 8.145109 34 H 5.110578 6.003483 5.847816 4.729487 3.537603 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285649 4.289517 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253188 9.046736 8.670192 7.395966 6.411848 42 H 11.920651 12.917988 12.746562 11.537074 10.416428 43 H 11.053950 12.214240 12.317442 11.269090 10.005224 44 H 7.092578 8.250092 8.560372 7.781439 6.545139 45 H 5.418981 6.519384 6.815960 6.094613 4.903519 46 H 6.435289 7.421497 7.300187 6.144110 4.914723 47 H 6.773060 7.928167 8.083024 7.119453 5.808729 48 H 7.826870 8.928789 8.928322 7.816195 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632362 5.619146 6.445093 7.211832 7.222891 33 H 3.133942 3.638432 4.047226 4.051549 3.593585 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596137 10.023515 9.207202 37 H 8.337195 9.144819 10.514360 11.160480 10.517372 38 H 10.054506 10.633254 12.018603 12.848773 12.383762 39 H 8.143522 8.179313 9.463112 10.596742 10.577005 40 H 5.888132 6.118057 7.457744 8.466629 8.308282 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652278 4.735098 5.441106 5.223924 47 H 4.005067 4.724221 5.637665 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235472 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483085 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992600 4.943473 0.000000 35 H 2.826887 7.117660 4.779483 3.483022 0.000000 36 H 7.847485 8.722827 8.547670 5.226739 5.203740 37 H 9.140231 8.363613 9.278234 5.640302 6.814242 38 H 11.037456 9.107747 10.902351 7.027937 8.939602 39 H 9.436730 7.355951 9.471069 5.015979 8.079451 40 H 7.118471 6.432061 7.550276 2.749093 5.623588 41 H 3.368667 5.273179 4.193596 3.168536 4.519165 42 H 3.389583 7.994764 4.818570 6.929466 6.058259 43 H 2.135477 8.013880 4.107962 6.553552 4.569804 44 H 2.800646 5.152354 2.688990 3.638213 2.564083 45 H 4.101926 4.590905 3.792128 2.551069 3.022426 46 H 4.247331 7.394412 6.229621 2.649471 3.061933 47 H 4.426932 8.580167 6.823550 3.884173 2.514479 48 H 3.065671 7.872803 5.720516 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306853 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761552 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808578 10.093142 7.332173 5.429175 42 H 11.086561 12.243693 13.920556 11.572735 9.485716 43 H 9.717751 11.163470 13.134142 11.540346 9.228535 44 H 6.028966 7.106472 9.059762 8.294954 6.099172 45 H 4.822908 5.523275 7.340182 6.664965 4.587901 46 H 5.806158 6.871090 8.446838 6.371399 4.035802 47 H 5.371781 6.958758 8.857340 7.538855 5.152534 48 H 6.700822 8.106800 9.918426 8.081797 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491170 6.396889 6.059440 4.762529 4.399948 47 H 4.892507 6.874093 5.986095 4.910844 4.820451 48 H 3.549987 5.132954 4.547081 4.414829 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918863351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 2858 2397. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3112 1482. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000103 -0.000000301 -0.000000308 2 9 0.000000150 0.000000405 0.000000244 3 9 0.000000374 0.000001072 0.000000314 4 8 0.000000068 0.000000177 -0.000000042 5 7 -0.000000038 0.000000065 0.000000379 6 7 -0.000000082 0.000000021 0.000000781 7 7 -0.000000248 0.000000249 0.000000837 8 7 -0.000000084 -0.000000196 -0.000000278 9 7 -0.000000395 -0.000001074 -0.000000538 10 6 -0.000000058 -0.000000107 0.000000733 11 6 0.000000020 0.000000387 0.000000854 12 6 0.000000045 -0.000000015 0.000000269 13 6 0.000000158 0.000000243 0.000000166 14 6 0.000000127 0.000000112 -0.000000164 15 6 0.000000179 0.000000305 -0.000000369 16 6 -0.000000001 -0.000000138 -0.000000295 17 6 -0.000000132 -0.000000527 -0.000000476 18 6 -0.000000154 -0.000000500 -0.000000229 19 6 -0.000000285 -0.000001028 -0.000000469 20 6 -0.000000206 -0.000000563 -0.000000394 21 6 -0.000000290 -0.000000837 -0.000000485 22 6 -0.000000320 -0.000000971 -0.000000490 23 6 -0.000000323 -0.000000826 -0.000000432 24 6 -0.000000247 -0.000000564 -0.000000501 25 6 -0.000000098 -0.000000505 -0.000000366 26 6 0.000000191 0.000000505 0.000000159 27 6 0.000000273 0.000000636 0.000000207 28 6 0.000000345 0.000000891 0.000000265 29 6 0.000000370 0.000001000 0.000000345 30 6 0.000000283 0.000000810 0.000000371 31 6 0.000000137 0.000000611 0.000000212 32 1 -0.000000127 -0.000000011 0.000000891 33 1 0.000000069 0.000000358 0.000000821 34 1 0.000000007 0.000000040 0.000000004 35 1 0.000000082 0.000000194 -0.000000123 36 1 -0.000000203 -0.000000746 -0.000000482 37 1 -0.000000332 -0.000000935 -0.000000420 38 1 -0.000000414 -0.000001177 -0.000000472 39 1 -0.000000131 -0.000000505 -0.000000418 40 1 -0.000000059 -0.000000272 -0.000000378 41 1 0.000000213 0.000000614 0.000000162 42 1 0.000000433 0.000001170 0.000000432 43 1 0.000000299 0.000000870 0.000000400 44 1 -0.000000029 0.000000084 0.000000336 45 1 -0.000000135 -0.000000112 0.000000282 46 1 0.000000205 0.000000323 -0.000000431 47 1 0.000000194 0.000000258 -0.000000568 48 1 0.000000270 0.000000512 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001177 RMS 0.000000452 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 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 53 DE= -1.36D-11 DEPred=-1.11D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00216 0.00303 0.00328 0.00410 0.00770 Eigenvalues --- 0.00959 0.01027 0.01148 0.01427 0.01643 Eigenvalues --- 0.01804 0.01898 0.02045 0.02077 0.02078 Eigenvalues --- 0.02139 0.02152 0.02175 0.02185 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02258 0.02264 0.02273 0.02293 0.02424 Eigenvalues --- 0.02426 0.02500 0.03153 0.04617 0.04725 Eigenvalues --- 0.04893 0.05032 0.05469 0.05561 0.05597 Eigenvalues --- 0.05784 0.05924 0.06042 0.06699 0.07355 Eigenvalues --- 0.07397 0.08479 0.08823 0.09764 0.12695 Eigenvalues --- 0.15100 0.15276 0.15784 0.15897 0.15939 Eigenvalues --- 0.15972 0.16001 0.16002 0.16008 0.16015 Eigenvalues --- 0.16027 0.16049 0.16153 0.16897 0.18463 Eigenvalues --- 0.19044 0.19487 0.20796 0.21735 0.22118 Eigenvalues --- 0.22279 0.22856 0.22992 0.23454 0.23830 Eigenvalues --- 0.24081 0.24492 0.24699 0.24938 0.24980 Eigenvalues --- 0.25053 0.25279 0.25734 0.25781 0.26812 Eigenvalues --- 0.27253 0.28204 0.29443 0.30142 0.30640 Eigenvalues --- 0.32642 0.33605 0.34446 0.34459 0.34538 Eigenvalues --- 0.34591 0.34699 0.34809 0.34886 0.35340 Eigenvalues --- 0.35420 0.35458 0.35467 0.35495 0.35500 Eigenvalues --- 0.35703 0.35893 0.35984 0.36609 0.37061 Eigenvalues --- 0.39504 0.40674 0.41453 0.41926 0.42418 Eigenvalues --- 0.42921 0.43877 0.45490 0.45856 0.46661 Eigenvalues --- 0.46765 0.46943 0.47055 0.47548 0.47769 Eigenvalues --- 0.48065 0.48314 0.49344 0.51138 0.52041 Eigenvalues --- 0.52677 0.53958 0.54351 0.56462 0.59580 Eigenvalues --- 0.63551 0.68015 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.46448743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15918044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14049 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11195 0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57247 0.00000 0.00000 0.00001 0.00001 -1.57246 D15 2.56491 0.00000 0.00000 0.00001 0.00001 2.56493 D16 0.52384 0.00000 0.00000 0.00001 0.00001 0.52385 D17 1.52623 0.00000 0.00000 0.00001 0.00001 1.52624 D18 -0.61957 0.00000 0.00000 0.00002 0.00002 -0.61956 D19 -2.66065 0.00000 0.00000 0.00002 0.00002 -2.66063 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D30 0.91530 0.00000 0.00000 0.00001 0.00001 0.91530 D31 3.03274 0.00000 0.00000 0.00001 0.00001 3.03274 D32 -1.13711 0.00000 0.00000 0.00000 0.00000 -1.13711 D33 3.04566 0.00000 0.00000 0.00000 0.00000 3.04567 D34 -1.12008 0.00000 0.00000 0.00000 0.00000 -1.12008 D35 0.99325 -0.00000 0.00000 0.00000 0.00000 0.99326 D36 -1.14883 -0.00000 0.00000 0.00000 0.00000 -1.14883 D37 0.96861 0.00000 0.00000 0.00000 0.00000 0.96862 D38 3.08195 -0.00000 0.00000 0.00000 0.00000 3.08195 D39 -1.04907 0.00000 0.00000 0.00000 0.00000 -1.04907 D40 1.07927 0.00000 0.00000 0.00000 0.00000 1.07927 D41 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 D42 3.12177 -0.00000 0.00000 0.00000 0.00000 3.12177 D43 -1.03307 0.00000 0.00000 0.00000 0.00000 -1.03307 D44 1.03111 -0.00000 0.00000 0.00000 0.00000 1.03112 D45 1.01597 0.00000 0.00000 0.00000 0.00000 1.01597 D46 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13887 D47 -1.07469 0.00000 0.00000 0.00000 0.00000 -1.07469 D48 -0.01481 -0.00000 0.00000 -0.00000 -0.00000 -0.01481 D49 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13958 D50 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 D51 -1.05800 0.00000 0.00000 -0.00000 -0.00000 -1.05800 D52 -2.11352 -0.00000 0.00000 -0.00000 -0.00000 -2.11352 D53 1.04489 -0.00000 0.00000 -0.00000 -0.00000 1.04489 D54 1.00530 0.00000 0.00000 0.00000 0.00000 1.00530 D55 3.10089 0.00000 0.00000 0.00000 0.00000 3.10089 D56 -1.09044 0.00000 0.00000 0.00000 0.00000 -1.09044 D57 -1.13255 -0.00000 0.00000 0.00000 0.00000 -1.13255 D58 0.96304 -0.00000 0.00000 0.00000 0.00000 0.96304 D59 3.05489 -0.00000 0.00000 0.00000 0.00000 3.05489 D60 3.08475 -0.00000 0.00000 0.00000 0.00000 3.08475 D61 -1.10285 -0.00000 0.00000 0.00000 0.00000 -1.10285 D62 0.98900 -0.00000 0.00000 0.00000 0.00000 0.98900 D63 2.36158 -0.00000 0.00000 -0.00001 -0.00001 2.36157 D64 -0.80685 -0.00000 0.00000 -0.00000 -0.00000 -0.80685 D65 -1.77325 -0.00000 0.00000 -0.00001 -0.00001 -1.77326 D66 1.34151 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-0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.813856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963370 7.974696 6.690762 2 9 0 -2.005712 10.809885 2.800685 3 9 0 2.376886 9.376349 -0.045204 4 8 0 1.082206 8.429156 4.468246 5 7 0 1.113722 11.197467 5.094416 6 7 0 2.110731 10.925705 5.960567 7 7 0 2.709661 12.600580 4.564306 8 7 0 -0.487484 7.381424 6.489830 9 7 0 3.762020 4.214156 11.976208 10 6 0 3.041267 11.791822 5.602521 11 6 0 1.488449 12.192846 4.270745 12 6 0 -0.111224 10.433392 5.111896 13 6 0 -0.056025 9.193827 4.178893 14 6 0 -1.351083 8.339116 4.375554 15 6 0 -1.359633 7.114136 3.454090 16 6 0 -1.472870 7.892050 5.805472 17 6 0 -2.183143 7.278347 8.048182 18 6 0 -0.863338 7.033939 7.768629 19 6 0 2.979133 4.695363 11.264641 20 6 0 0.124099 6.441114 8.680367 21 6 0 -0.114184 6.366107 10.060066 22 6 0 0.815959 5.792547 10.910350 23 6 0 2.015207 5.286086 10.390444 24 6 0 2.268727 5.363299 9.014988 25 6 0 1.329036 5.936193 8.173046 26 6 0 0.063086 9.648903 2.729765 27 6 0 1.179774 9.297357 1.971190 28 6 0 1.290971 9.730395 0.659124 29 6 0 0.322974 10.513905 0.051134 30 6 0 -0.795759 10.871924 0.795769 31 6 0 -0.904813 10.438424 2.106544 32 1 0 3.992241 11.844997 6.115367 33 1 0 0.847730 12.585393 3.493335 34 1 0 0.913501 7.994713 5.326202 35 1 0 -2.211897 8.970710 4.138444 36 1 0 -2.733199 7.070683 8.954777 37 1 0 -1.027584 6.775014 10.479592 38 1 0 0.624876 5.741274 11.976806 39 1 0 3.197430 4.972014 8.613620 40 1 0 1.520206 5.990300 7.107172 41 1 0 1.956276 8.687229 2.415418 42 1 0 0.444784 10.833875 -0.977525 43 1 0 -1.585663 11.482753 0.372737 44 1 0 -0.939447 11.086306 4.831001 45 1 0 -0.257527 10.108587 6.143626 46 1 0 -0.475110 6.499507 3.636290 47 1 0 -2.250838 6.507575 3.634407 48 1 0 -1.360411 7.421568 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907964 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436658 3.891310 5.597119 2.838420 0.000000 6 N 5.915077 5.190700 6.208109 3.085068 1.348369 7 N 7.622591 5.343378 5.635067 4.478685 2.190152 8 N 2.553890 5.260148 7.408847 2.765586 4.367290 9 N 9.343900 12.687025 13.156032 9.017600 10.155745 10 C 7.197943 5.855466 6.178406 4.053643 2.080111 11 C 6.593024 4.035198 5.229664 3.790700 1.345227 12 C 4.083227 3.012064 5.822689 2.419819 1.443817 13 C 4.030933 2.883120 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713298 3.808270 5.596806 2.953026 5.047944 16 C 1.735557 4.222135 7.159201 2.933439 4.256974 17 C 1.713547 6.327675 9.523569 4.980241 5.912153 18 C 2.541054 6.343757 8.777352 4.077289 5.328709 19 C 8.184603 11.570420 12.255078 7.983140 9.155806 20 C 3.980310 7.628428 9.477670 4.755233 6.038318 21 C 4.696555 8.719154 10.834365 6.079141 7.036154 22 C 6.070422 9.944958 11.632038 6.965867 7.945244 23 C 6.760362 10.211983 11.214447 6.769181 7.987804 24 C 6.292555 9.303423 9.909760 5.610719 7.123372 25 C 4.977691 7.983463 8.970636 4.472285 6.099617 26 C 5.258508 2.373359 3.623314 2.355569 3.015536 27 C 6.417899 3.622585 2.346308 2.645483 3.656408 28 C 7.586998 4.076726 1.341878 4.030660 4.674990 29 C 7.831495 3.615303 2.349865 4.943025 5.150460 30 C 6.916894 2.342547 3.606890 4.793846 4.714919 31 C 5.596666 1.353438 4.065411 3.682804 3.684835 32 H 7.980653 6.930658 6.830537 4.780093 3.122100 33 H 6.782813 3.431374 5.015729 4.275481 2.135545 34 H 4.110055 4.777576 5.736063 0.976365 3.217365 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237659 10.603241 6.044147 6.836046 37 H 4.420604 8.729407 11.363481 6.582072 7.289952 38 H 6.768008 10.807960 12.681168 7.988261 8.796379 39 H 7.118211 9.743903 9.749189 5.797424 7.448684 40 H 4.920739 7.362494 7.959630 3.619915 5.597410 41 H 6.556614 4.511258 2.589683 2.246043 3.766726 42 H 8.865272 4.503374 2.593573 5.987103 6.119489 43 H 7.356764 2.554236 4.507039 5.763260 5.446312 44 H 4.151757 2.309873 6.139983 3.358440 2.072980 45 H 3.489188 3.837086 6.765938 2.724384 2.041280 46 H 4.206830 4.649768 5.473893 2.615516 5.169269 47 H 3.464311 4.389197 6.571547 3.936616 5.953736 48 H 4.608594 3.471787 4.877947 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426372 6.416305 0.000000 9 N 9.162946 11.241702 7.628250 0.000000 10 C 1.320702 1.357182 5.717605 9.927960 0.000000 11 C 2.201904 1.320524 5.654948 11.322667 2.084632 12 C 2.428930 3.599160 3.369686 10.039905 3.467600 13 C 3.296755 4.404944 2.968399 10.008631 4.285967 14 C 4.602919 5.889427 2.476519 10.046346 5.720085 15 C 5.731833 6.920462 3.169828 10.357012 6.772327 16 C 4.697798 6.419058 1.303868 8.888698 5.968822 17 C 6.008221 8.025154 2.305287 7.756521 7.324424 18 C 5.221112 7.349932 1.377438 6.859215 6.524983 19 C 8.228274 10.366271 6.483145 1.162239 9.078722 20 C 5.608527 7.846408 2.461030 5.390396 6.827377 21 C 6.522735 8.777593 3.730523 4.829850 7.698374 22 C 7.247490 9.497774 4.874884 3.508082 8.313624 23 C 7.172046 9.376993 5.086127 2.591339 8.142580 24 C 6.347819 8.507716 4.248051 3.509883 7.318992 25 C 5.513742 7.703454 2.867342 4.832066 6.620252 26 C 4.032512 4.368328 4.425232 11.345276 4.659870 27 C 4.408324 4.469461 5.183498 11.515524 4.782684 28 C 5.496004 5.049860 6.532817 12.830096 5.634730 29 C 6.187653 5.515361 7.205976 13.918379 6.311900 30 C 5.926695 5.429373 6.685878 13.787728 6.218830 31 C 4.917768 4.876467 5.360281 12.567065 5.442893 32 H 2.099795 2.149816 6.334953 9.624562 1.081753 33 H 3.230629 2.148021 6.151672 12.269059 3.144841 34 H 3.229008 5.002068 1.921695 8.162674 4.361396 35 H 5.082052 6.130175 3.320911 10.942715 6.139864 36 H 6.876783 8.915196 3.348994 7.712111 8.177483 37 H 6.891941 9.104660 4.071565 5.633663 8.093809 38 H 8.079679 10.312204 5.833895 3.489092 9.114800 39 H 6.608029 8.650427 4.888182 3.492866 7.456600 40 H 5.101142 7.181697 2.519356 5.646940 6.183466 41 H 4.195559 4.527651 4.927264 10.708772 4.579665 42 H 7.135890 6.242019 8.279489 14.920587 7.138374 43 H 6.722906 6.104800 7.446188 14.699345 6.989609 44 H 3.256578 3.959816 4.084377 10.971974 4.115712 45 H 2.511939 4.184314 2.758651 9.215209 3.742742 46 H 5.628504 6.944571 2.986741 9.629658 6.651283 47 H 6.629795 7.911762 3.467921 10.535648 7.733248 48 H 6.080008 6.931682 4.176793 11.319266 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879778 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965391 2.519490 1.503118 2.479308 17 C 7.204299 4.782148 4.813013 3.912257 4.670205 18 C 6.661863 4.379518 4.266505 3.668016 4.343729 19 C 10.360935 8.962788 8.925031 8.915561 9.256352 20 C 7.374866 5.359818 5.279502 4.930516 5.474339 21 C 8.368725 6.405248 6.525915 6.142993 6.763846 22 C 9.246645 7.484597 7.592205 7.340617 7.878808 23 C 9.242918 7.673301 7.625209 7.538688 7.927441 24 C 8.352208 6.826722 6.592816 6.594153 6.866877 25 C 7.375574 5.627592 5.337025 5.232402 5.557431 26 C 3.298170 2.514032 1.523567 2.534569 2.995634 27 C 3.710402 3.580682 2.532167 3.620004 3.662517 28 C 4.375667 4.720967 3.806715 4.767384 4.656430 29 C 4.688528 5.079993 4.350247 5.121795 5.096048 30 C 4.363244 4.392022 3.848214 4.420222 4.637413 31 C 3.672801 3.108368 2.562049 3.123245 3.615748 32 H 3.129313 4.453988 5.212206 6.623388 7.622729 33 H 1.081193 2.858398 3.576239 4.862505 5.899885 34 H 4.366792 2.653892 1.922022 2.480058 3.073655 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123978 5.740235 5.872313 4.948580 5.669756 37 H 8.615864 6.560153 6.818606 6.309545 7.041516 38 H 10.087215 8.347742 8.555184 8.272377 8.857748 39 H 8.597767 7.282576 6.933648 7.070188 7.209456 40 H 6.820403 5.136512 4.617564 4.606840 4.785549 41 H 3.993802 3.820293 2.723204 3.860304 3.814277 42 H 5.520903 6.127853 5.434079 6.172877 6.060659 43 H 5.014864 5.072943 4.697425 5.095098 5.350760 44 H 2.726353 1.091399 2.187957 2.814947 4.224993 45 H 3.301553 1.091499 2.176595 2.730013 4.173125 46 H 6.055758 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861770 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752082 10.290044 6.760421 27 C 4.869612 7.232941 6.550393 10.525410 7.367878 28 C 6.123987 8.525267 7.902972 11.860794 8.747645 29 C 6.573552 8.983443 8.548522 12.909429 9.544152 30 C 5.868156 8.211951 7.959615 12.727804 9.090935 31 C 4.526453 6.850057 6.606924 11.486450 7.762236 32 H 6.751982 7.919939 7.032510 8.868973 7.123461 33 H 5.723515 7.622176 7.212803 11.277795 8.073482 34 H 2.436186 4.184682 3.169494 7.100536 3.779848 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738689 2.728249 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777509 4.032290 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761659 6.903006 42 H 7.638113 10.050431 9.625274 13.927486 10.614804 43 H 6.513100 8.771913 8.660999 13.621292 9.867022 44 H 3.381922 5.137858 5.005709 9.878823 6.125892 45 H 2.550381 3.917345 3.530028 8.124270 4.475606 46 H 2.764064 4.794659 4.184801 8.566123 5.079879 47 H 2.689894 4.481080 4.392494 9.426408 5.577316 48 H 3.434239 5.704172 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033772 9.075257 9.029450 7.920560 6.709408 27 C 8.700371 9.608571 9.363337 8.141112 7.055687 28 C 10.083184 10.991811 10.722639 9.478818 8.417627 29 C 10.843157 11.851449 11.708761 10.519761 9.377264 30 C 10.324443 11.432518 11.452551 10.358165 9.126907 31 C 8.970361 10.102091 10.183129 9.140834 7.877984 32 H 7.902000 8.349418 8.074916 7.306894 6.800050 33 H 9.095424 10.057628 10.110045 9.201441 8.145135 34 H 5.110573 6.003479 5.847818 4.729494 3.537612 35 H 6.800732 8.070151 8.398355 7.541225 6.166402 36 H 2.928708 4.249050 5.271933 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253185 9.046734 8.670196 7.395976 6.411858 42 H 11.920646 12.917985 12.746565 11.537082 10.416436 43 H 11.053943 12.214234 12.317443 11.269096 10.005230 44 H 7.092563 8.250080 8.560371 7.781448 6.545147 45 H 5.418967 6.519374 6.815959 6.094623 4.903530 46 H 6.435290 7.421496 7.300182 6.144102 4.914714 47 H 6.773064 7.928169 8.083020 7.119444 5.808719 48 H 7.826870 8.928788 8.928318 7.816189 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632352 5.619132 6.445075 7.211813 7.222876 33 H 3.133956 3.638456 4.047250 4.051566 3.593591 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295012 8.309026 9.596138 10.023514 9.207199 37 H 8.337183 9.144810 10.514350 11.160469 10.517360 38 H 10.054498 10.633248 12.018597 12.848767 12.383754 39 H 8.143534 8.179327 9.463127 10.596755 10.577017 40 H 5.888146 6.118073 7.457759 8.466643 8.308294 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976795 4.043477 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321166 3.652282 4.735102 5.441110 5.223927 47 H 4.005068 4.724222 5.637667 5.959450 5.405800 48 H 2.663181 3.187432 3.925587 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483074 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432177 4.992605 4.943487 0.000000 35 H 2.826885 7.117660 4.779479 3.483023 0.000000 36 H 7.847482 8.722835 8.547656 5.226739 5.203740 37 H 9.140219 8.363601 9.278205 5.640293 6.814238 38 H 11.037447 9.107746 10.902334 7.027931 8.939600 39 H 9.436741 7.356010 9.471111 5.015990 8.079454 40 H 7.118483 6.432116 7.550317 2.749112 5.623591 41 H 3.368667 5.273166 4.193622 3.168537 4.519165 42 H 3.389583 7.994744 4.818586 6.929466 6.058257 43 H 2.135477 8.013865 4.107962 6.553552 4.569801 44 H 2.800646 5.152355 2.688981 3.638212 2.564081 45 H 4.101927 4.590909 3.792124 2.551068 3.022430 46 H 4.247333 7.394411 6.229635 2.649468 3.061933 47 H 4.426932 8.580168 6.823555 3.884172 2.514479 48 H 3.065673 7.872797 5.720527 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306860 0.000000 38 H 4.709209 2.457822 0.000000 39 H 6.300251 4.958166 4.303582 0.000000 40 H 4.761546 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808570 10.093137 7.332189 5.429193 42 H 11.086560 12.243682 13.920549 11.572749 9.485729 43 H 9.717747 11.163457 13.134133 11.540357 9.228546 44 H 6.028955 7.106447 9.059746 8.294970 6.099190 45 H 4.822902 5.523251 7.340166 6.664982 4.587923 46 H 5.806161 6.871093 8.446838 6.371388 4.035789 47 H 5.371787 6.958767 8.857345 7.538842 5.152518 48 H 6.700826 8.106801 9.918426 8.081790 5.696706 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976520 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491174 6.396893 6.059443 4.762527 4.399947 47 H 4.892508 6.874094 5.986096 4.910841 4.820452 48 H 3.549987 5.132956 4.547084 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916725086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000008 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1006. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2743 2596. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3636 725. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000096 -0.000000329 -0.000000341 2 9 0.000000150 0.000000422 0.000000220 3 9 0.000000407 0.000001056 0.000000298 4 8 0.000000111 0.000000230 -0.000000024 5 7 -0.000000076 0.000000114 0.000000582 6 7 -0.000000118 0.000000022 0.000000538 7 7 0.000000031 0.000000264 0.000000884 8 7 -0.000000081 -0.000000191 -0.000000272 9 7 -0.000000414 -0.000001065 -0.000000562 10 6 -0.000000120 0.000000001 0.000000872 11 6 -0.000000047 0.000000140 0.000000767 12 6 -0.000000007 0.000000042 0.000000305 13 6 0.000000049 0.000000299 0.000000059 14 6 0.000000080 0.000000111 -0.000000178 15 6 0.000000202 0.000000327 -0.000000372 16 6 0.000000030 -0.000000130 -0.000000205 17 6 -0.000000155 -0.000000542 -0.000000419 18 6 -0.000000088 -0.000000456 -0.000000396 19 6 -0.000000148 -0.000001094 -0.000000325 20 6 -0.000000187 -0.000000596 -0.000000413 21 6 -0.000000303 -0.000000846 -0.000000485 22 6 -0.000000437 -0.000000953 -0.000000427 23 6 -0.000000345 -0.000000814 -0.000000510 24 6 -0.000000162 -0.000000569 -0.000000538 25 6 -0.000000200 -0.000000422 -0.000000399 26 6 0.000000190 0.000000462 0.000000185 27 6 0.000000230 0.000000661 0.000000219 28 6 0.000000305 0.000000906 0.000000313 29 6 0.000000377 0.000000976 0.000000353 30 6 0.000000280 0.000000819 0.000000354 31 6 0.000000185 0.000000580 0.000000268 32 1 -0.000000137 -0.000000003 0.000000879 33 1 0.000000029 0.000000384 0.000000755 34 1 0.000000014 -0.000000007 0.000000025 35 1 0.000000092 0.000000170 -0.000000108 36 1 -0.000000238 -0.000000724 -0.000000497 37 1 -0.000000335 -0.000000977 -0.000000418 38 1 -0.000000413 -0.000001203 -0.000000465 39 1 -0.000000111 -0.000000486 -0.000000417 40 1 -0.000000039 -0.000000256 -0.000000356 41 1 0.000000226 0.000000598 0.000000152 42 1 0.000000423 0.000001177 0.000000428 43 1 0.000000305 0.000000876 0.000000387 44 1 -0.000000023 0.000000086 0.000000382 45 1 -0.000000080 -0.000000142 0.000000229 46 1 0.000000191 0.000000314 -0.000000433 47 1 0.000000191 0.000000256 -0.000000566 48 1 0.000000262 0.000000513 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001203 RMS 0.000000451 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 0.000000035 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 54 DE= 8.46D-11 DEPred=-4.81D-12 R=-1.76D+01 Trust test=-1.76D+01 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00214 0.00316 0.00326 0.00390 0.00760 Eigenvalues --- 0.00952 0.01017 0.01173 0.01437 0.01644 Eigenvalues --- 0.01804 0.01898 0.02045 0.02076 0.02078 Eigenvalues --- 0.02139 0.02150 0.02175 0.02185 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02257 0.02264 0.02275 0.02293 0.02416 Eigenvalues --- 0.02426 0.02500 0.03152 0.04617 0.04724 Eigenvalues --- 0.04896 0.05031 0.05459 0.05547 0.05597 Eigenvalues --- 0.05688 0.05906 0.06045 0.06695 0.07375 Eigenvalues --- 0.07416 0.08483 0.08841 0.09764 0.12713 Eigenvalues --- 0.15107 0.15287 0.15771 0.15903 0.15947 Eigenvalues --- 0.15974 0.16001 0.16002 0.16008 0.16015 Eigenvalues --- 0.16026 0.16050 0.16156 0.16914 0.18394 Eigenvalues --- 0.19109 0.19550 0.20906 0.21695 0.22122 Eigenvalues --- 0.22201 0.22812 0.22993 0.23456 0.23836 Eigenvalues --- 0.24077 0.24514 0.24714 0.24939 0.24981 Eigenvalues --- 0.25052 0.25291 0.25744 0.25794 0.26821 Eigenvalues --- 0.27286 0.28192 0.29445 0.30153 0.30684 Eigenvalues --- 0.32643 0.33586 0.34448 0.34457 0.34538 Eigenvalues --- 0.34595 0.34699 0.34810 0.34886 0.35339 Eigenvalues --- 0.35420 0.35459 0.35469 0.35495 0.35500 Eigenvalues --- 0.35703 0.35896 0.35984 0.36598 0.37076 Eigenvalues --- 0.39478 0.40723 0.41496 0.41984 0.42415 Eigenvalues --- 0.42962 0.43910 0.45506 0.45836 0.46662 Eigenvalues --- 0.46728 0.46936 0.47098 0.47546 0.47771 Eigenvalues --- 0.48067 0.48326 0.49444 0.51151 0.52145 Eigenvalues --- 0.52682 0.53946 0.54369 0.56458 0.59613 Eigenvalues --- 0.63624 0.68016 1.26604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.47594879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13704530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10934 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 -0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.006135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.974689 6.690761 2 9 0 -2.005712 10.809893 2.800685 3 9 0 2.376876 9.376336 -0.045209 4 8 0 1.082202 8.429159 4.468246 5 7 0 1.113729 11.197463 5.094417 6 7 0 2.110726 10.925706 5.960583 7 7 0 2.709687 12.600554 4.564303 8 7 0 -0.487485 7.381432 6.489833 9 7 0 3.762029 4.214171 11.976208 10 6 0 3.041273 11.791809 5.602535 11 6 0 1.488475 12.192826 4.270733 12 6 0 -0.111223 10.433397 5.111894 13 6 0 -0.056028 9.193830 4.178893 14 6 0 -1.351088 8.339123 4.375557 15 6 0 -1.359643 7.114143 3.454092 16 6 0 -1.472872 7.892055 5.805474 17 6 0 -2.183147 7.278339 8.048180 18 6 0 -0.863339 7.033939 7.768629 19 6 0 2.979140 4.695374 11.264641 20 6 0 0.124099 6.441116 8.680367 21 6 0 -0.114198 6.366078 10.060062 22 6 0 0.815947 5.792521 10.910346 23 6 0 2.015211 5.286094 10.390444 24 6 0 2.268745 5.363339 9.014992 25 6 0 1.329052 5.936228 8.173051 26 6 0 0.063082 9.648904 2.729764 27 6 0 1.179767 9.297352 1.971188 28 6 0 1.290963 9.730387 0.659121 29 6 0 0.322969 10.513900 0.051130 30 6 0 -0.795762 10.871925 0.795767 31 6 0 -0.904815 10.438428 2.106543 32 1 0 3.992241 11.844985 6.115393 33 1 0 0.847769 12.585366 3.493310 34 1 0 0.913497 7.994717 5.326202 35 1 0 -2.211901 8.970718 4.138450 36 1 0 -2.733204 7.070671 8.954773 37 1 0 -1.027611 6.774956 10.479586 38 1 0 0.624853 5.741223 11.976798 39 1 0 3.197461 4.972080 8.613627 40 1 0 1.520233 5.990359 7.107179 41 1 0 1.956268 8.687222 2.415415 42 1 0 0.444778 10.833868 -0.977529 43 1 0 -1.585664 11.482755 0.372736 44 1 0 -0.939442 11.086316 4.830998 45 1 0 -0.257528 10.108593 6.143624 46 1 0 -0.475121 6.499512 3.636289 47 1 0 -2.250849 6.507584 3.634411 48 1 0 -1.360424 7.421576 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907972 0.000000 3 F 8.709545 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436668 3.891314 5.597123 2.838414 0.000000 6 N 5.915078 5.190705 6.208132 3.085073 1.348369 7 N 7.622603 5.343389 5.635064 4.478669 2.190152 8 N 2.553890 5.260149 7.408844 2.765585 4.367283 9 N 9.343901 12.687025 13.156027 9.017599 10.155733 10 C 7.197947 5.855475 6.178426 4.053640 2.080111 11 C 6.593040 4.035206 5.229649 3.790681 1.345227 12 C 4.083238 3.012063 5.822691 2.419818 1.443817 13 C 4.030937 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875090 2.436718 3.842159 15 C 3.713290 3.808269 5.596801 2.953029 5.047943 16 C 1.735557 4.222138 7.159199 2.933438 4.256974 17 C 1.713547 6.327682 9.523568 4.980242 5.912161 18 C 2.541054 6.343761 8.777350 4.077289 5.328709 19 C 8.184604 11.570421 12.255073 7.983138 9.155795 20 C 3.980310 7.628431 9.477667 4.755232 6.038315 21 C 4.696554 8.719167 10.834371 6.079151 7.036172 22 C 6.070422 9.944968 11.632042 6.965874 7.945257 23 C 6.760363 10.211984 11.214443 6.769180 7.987795 24 C 6.292556 9.303416 9.909746 5.610707 7.123341 25 C 4.977692 7.983456 8.970622 4.472271 6.099586 26 C 5.258511 2.373359 3.623314 2.355569 3.015539 27 C 6.417899 3.622585 2.346308 2.645483 3.656411 28 C 7.586999 4.076726 1.341878 4.030659 4.674994 29 C 7.831497 3.615303 2.349865 4.943025 5.150466 30 C 6.916898 2.342547 3.606890 4.793846 4.714925 31 C 5.596672 1.353438 4.065411 3.682803 3.684840 32 H 7.980653 6.930667 6.830566 4.780093 3.122100 33 H 6.782835 3.431383 5.015691 4.275456 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217359 35 H 2.840965 2.283570 6.222893 3.354574 4.114860 36 H 2.448668 7.237667 10.603239 6.044148 6.836055 37 H 4.420603 8.729428 11.363495 6.582090 7.289990 38 H 6.768007 10.807975 12.681178 7.988274 8.796404 39 H 7.118213 9.743888 9.749167 5.797404 7.448636 40 H 4.920742 7.362478 7.959606 3.619887 5.597355 41 H 6.556613 4.511258 2.589683 2.246042 3.766727 42 H 8.865274 4.503374 2.593573 5.987103 6.119495 43 H 7.356770 2.554236 4.507039 5.763260 5.446318 44 H 4.151776 2.309873 6.139982 3.358440 2.072982 45 H 3.489199 3.837083 6.765939 2.724384 2.041279 46 H 4.206823 4.649766 5.473885 2.615519 5.169267 47 H 3.464298 4.389197 6.571543 3.936617 5.953735 48 H 4.608587 3.471784 4.877944 3.352115 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426362 6.416292 0.000000 9 N 9.162928 11.241672 7.628251 0.000000 10 C 1.320702 1.357182 5.717592 9.927930 0.000000 11 C 2.201903 1.320524 5.654939 11.322646 2.084633 12 C 2.428929 3.599161 3.369686 10.039904 3.467600 13 C 3.296761 4.404939 2.968398 10.008631 4.285969 14 C 4.602920 5.889424 2.476519 10.046347 5.720084 15 C 5.731837 6.920456 3.169831 10.357018 6.772328 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008219 8.025160 2.305286 7.756522 7.324423 18 C 5.221105 7.349926 1.377438 6.859216 6.524974 19 C 8.228257 10.366243 6.483146 1.162239 9.078694 20 C 5.608517 7.846396 2.461030 5.390397 6.827362 21 C 6.522746 8.777607 3.730526 4.829850 7.698383 22 C 7.247496 9.497780 4.874886 3.508083 8.313627 23 C 7.172031 9.376969 5.086128 2.591339 8.142556 24 C 6.347780 8.507664 4.248050 3.509884 7.318941 25 C 5.513703 7.703405 2.867340 4.832066 6.620203 26 C 4.032525 4.368328 4.425231 11.345275 4.659880 27 C 4.408343 4.469457 5.183496 11.515521 4.782699 28 C 5.496025 5.049860 6.532815 12.830092 5.634749 29 C 6.187672 5.515367 7.205975 13.918376 6.311920 30 C 5.926709 5.429383 6.685878 13.787726 6.218846 31 C 4.917779 4.876474 5.360282 12.567064 5.442906 32 H 2.099795 2.149816 6.334939 9.624525 1.081753 33 H 3.230629 2.148021 6.151665 12.269041 3.144841 34 H 3.229008 5.002052 1.921693 8.162674 4.361388 35 H 5.082051 6.130178 3.320910 10.942716 6.139865 36 H 6.876781 8.915206 3.348994 7.712114 8.177483 37 H 6.891972 9.104700 4.071570 5.633662 8.093841 38 H 8.079699 10.312228 5.833898 3.489092 9.114818 39 H 6.607972 8.650350 4.888180 3.492866 7.456526 40 H 5.101079 7.181622 2.519351 5.646940 6.183392 41 H 4.195579 4.527641 4.927261 10.708769 4.579677 42 H 7.135909 6.242026 8.279487 14.920584 7.138395 43 H 6.722918 6.104814 7.446189 14.699344 6.989626 44 H 3.256575 3.959821 4.084380 10.971975 4.115712 45 H 2.511932 4.184314 2.758650 9.215210 3.742738 46 H 5.628511 6.944561 2.986746 9.629666 6.651283 47 H 6.629797 7.911757 3.467924 10.535654 7.733247 48 H 6.080017 6.931678 4.176796 11.319272 6.978186 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374596 1.552438 0.000000 14 C 4.788019 2.542724 1.564091 0.000000 15 C 5.879770 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965394 2.519490 1.503118 2.479308 17 C 7.204311 4.782158 4.813016 3.912256 4.670200 18 C 6.661862 4.379524 4.266507 3.668016 4.343729 19 C 10.360917 8.962787 8.925031 8.915563 9.256358 20 C 7.374860 5.359821 5.279503 4.930517 5.474341 21 C 8.368744 6.405268 6.525926 6.142996 6.763843 22 C 9.246656 7.484613 7.592214 7.340620 7.878808 23 C 9.242903 7.673301 7.625209 7.538689 7.927445 24 C 8.352168 6.826706 6.592806 6.594152 6.866886 25 C 7.375534 5.627575 5.337014 5.232400 5.557440 26 C 3.298162 2.514032 1.523566 2.534568 2.995631 27 C 3.710388 3.580683 2.532167 3.620003 3.662514 28 C 4.375656 4.720968 3.806714 4.767383 4.656426 29 C 4.688523 5.079994 4.350247 5.121795 5.096044 30 C 4.363245 4.392022 3.848213 4.420222 4.637410 31 C 3.672802 3.108368 2.562049 3.123245 3.615746 32 H 3.129314 4.453988 5.212210 6.623387 7.622732 33 H 1.081193 2.858400 3.576225 4.862500 5.899871 34 H 4.366776 2.653892 1.922022 2.480058 3.073658 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123993 5.740246 5.872317 4.948580 5.669749 37 H 8.615907 6.560189 6.818626 6.309551 7.041510 38 H 10.087242 8.347767 8.555198 8.272382 8.857746 39 H 8.597704 7.282548 6.933630 7.070185 7.209468 40 H 6.820339 5.136477 4.617541 4.606836 4.785564 41 H 3.993782 3.820295 2.723205 3.860302 3.814274 42 H 5.520899 6.127853 5.434079 6.172877 6.060655 43 H 5.014870 5.072943 4.697424 5.095098 5.350758 44 H 2.726361 1.091399 2.187958 2.814951 4.224996 45 H 3.301556 1.091499 2.176594 2.730011 4.173125 46 H 6.055745 4.217261 2.780181 2.167488 1.092404 47 H 6.834429 4.708818 3.511356 2.171037 1.093014 48 H 5.861761 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735741 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228161 0.000000 21 C 4.719759 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423250 23 C 6.322951 5.203984 4.267896 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451889 2.423444 25 C 4.157097 3.761966 2.484976 3.717585 1.401496 26 C 3.860786 6.241048 5.752083 10.290043 6.760422 27 C 4.869610 7.232941 6.550392 10.525408 7.367876 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211954 7.959617 12.727803 9.090936 31 C 4.526455 6.850062 6.606926 11.486450 7.762237 32 H 6.751975 7.919933 7.032497 8.868938 7.123441 33 H 5.723517 7.622193 7.212807 11.277779 8.073479 34 H 2.436185 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214652 6.603665 2.938676 37 H 4.826333 2.738684 2.728250 4.582033 2.162193 38 H 6.863801 5.067704 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674343 3.407062 40 H 3.777507 4.032294 2.684770 4.592372 2.151113 41 H 4.887105 7.130761 6.272195 9.761656 6.903003 42 H 7.638113 10.050433 9.625274 13.927484 10.614803 43 H 6.513102 8.771918 8.661002 13.621291 9.867024 44 H 3.381930 5.137874 5.005719 9.878825 6.125899 45 H 2.550382 3.917357 3.530035 8.124271 4.475611 46 H 2.764064 4.794654 4.184801 8.566130 5.079882 47 H 2.689892 4.481071 4.392492 9.426414 5.577317 48 H 3.434239 5.704167 5.400073 10.234688 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033781 9.075265 9.029449 7.920550 6.709397 27 C 8.700379 9.608577 9.363335 8.141100 7.055674 28 C 10.083191 10.991818 10.722636 9.478805 8.417614 29 C 10.843166 11.851456 11.708760 10.519750 9.377253 30 C 10.324454 11.432527 11.452550 10.358155 9.126897 31 C 8.970372 10.102100 10.183129 9.140825 7.877974 32 H 7.902005 8.349416 8.074885 7.306836 6.799996 33 H 9.095447 10.057643 10.110032 9.201403 8.145099 34 H 5.110582 6.003486 5.847817 4.729484 3.537599 35 H 6.800735 8.070154 8.398355 7.541223 6.166399 36 H 2.928704 4.249048 5.271936 5.285650 4.289518 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253191 9.046739 8.670193 7.395963 6.411844 42 H 11.920654 12.917992 12.746563 11.537071 10.416425 43 H 11.053954 12.214244 12.317443 11.269087 10.005221 44 H 7.092586 8.250099 8.560373 7.781435 6.545134 45 H 5.418990 6.519392 6.815961 6.094608 4.903513 46 H 6.435288 7.421496 7.300189 6.144114 4.914726 47 H 6.773056 7.928164 8.083025 7.119457 5.808733 48 H 7.826869 8.928789 8.928323 7.816197 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632366 5.619152 6.445101 7.211839 7.222896 33 H 3.133935 3.638422 4.047216 4.051542 3.593580 34 H 3.193906 3.608861 4.993664 5.875490 5.632471 35 H 2.760413 4.038208 4.995286 5.051055 4.097995 36 H 7.295015 8.309026 9.596138 10.023516 9.207203 37 H 8.337202 9.144826 10.514366 11.160486 10.517379 38 H 10.054511 10.633260 12.018608 12.848779 12.383768 39 H 8.143516 8.179307 9.463106 10.596736 10.577000 40 H 5.888124 6.118049 7.457736 8.466622 8.308275 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321162 3.652276 4.735096 5.441104 5.223922 47 H 4.005066 4.724219 5.637663 5.959447 5.405798 48 H 2.663179 3.187430 3.925584 4.235471 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483089 0.000000 33 H 3.099036 4.160671 0.000000 34 H 4.432176 4.992600 4.943468 0.000000 35 H 2.826887 7.117660 4.779483 3.483022 0.000000 36 H 7.847487 8.722830 8.547678 5.226740 5.203740 37 H 9.140238 8.363629 9.278252 5.640309 6.814244 38 H 11.037461 9.107760 10.902364 7.027942 8.939604 39 H 9.436724 7.355928 9.471052 5.015973 8.079450 40 H 7.118464 6.432038 7.550256 2.749083 5.623586 41 H 3.368667 5.273186 4.193585 3.168536 4.519165 42 H 3.389583 7.994772 4.818563 6.929466 6.058259 43 H 2.135477 8.013884 4.107960 6.553552 4.569804 44 H 2.800645 5.152353 2.688993 3.638213 2.564084 45 H 4.101926 4.590903 3.792130 2.551069 3.022425 46 H 4.247330 7.394414 6.229615 2.649472 3.061933 47 H 4.426931 8.580168 6.823546 3.884174 2.514479 48 H 3.065670 7.872806 5.720510 3.745646 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306848 0.000000 38 H 4.709204 2.457821 0.000000 39 H 6.300258 4.958166 4.303582 0.000000 40 H 4.761554 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808584 10.093148 7.332167 5.429167 42 H 11.086561 12.243699 13.920562 11.572730 9.485709 43 H 9.717752 11.163477 13.134148 11.540341 9.228529 44 H 6.028972 7.106486 9.059773 8.294946 6.099162 45 H 4.822914 5.523290 7.340193 6.664956 4.587889 46 H 5.806155 6.871087 8.446836 6.371405 4.035809 47 H 5.371777 6.958751 8.857335 7.538862 5.152543 48 H 6.700820 8.106798 9.918425 8.081801 5.696718 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469433 5.976519 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491168 6.396887 6.059439 4.762530 4.399948 47 H 4.892505 6.874091 5.986095 4.910844 4.820451 48 H 3.549986 5.132952 4.547080 4.414829 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918151080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3612 3365. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3112 1482. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000099 -0.000000320 -0.000000230 2 9 0.000000117 0.000000415 0.000000257 3 9 0.000000373 0.000001077 0.000000312 4 8 0.000000106 0.000000180 -0.000000145 5 7 -0.000000133 -0.000000097 0.000000433 6 7 -0.000000084 0.000000111 0.000000813 7 7 -0.000000120 0.000000203 0.000000971 8 7 -0.000000089 -0.000000154 -0.000000408 9 7 -0.000000421 -0.000001053 -0.000000560 10 6 -0.000000045 -0.000000068 0.000000584 11 6 0.000000008 0.000000428 0.000000895 12 6 0.000000122 -0.000000016 0.000000240 13 6 0.000000121 0.000000301 0.000000164 14 6 0.000000148 0.000000069 -0.000000175 15 6 0.000000164 0.000000309 -0.000000353 16 6 0.000000061 -0.000000185 -0.000000265 17 6 -0.000000212 -0.000000491 -0.000000514 18 6 -0.000000206 -0.000000502 -0.000000175 19 6 -0.000000323 -0.000001010 -0.000000518 20 6 -0.000000182 -0.000000568 -0.000000372 21 6 -0.000000293 -0.000000847 -0.000000473 22 6 -0.000000232 -0.000001008 -0.000000520 23 6 -0.000000337 -0.000000824 -0.000000383 24 6 -0.000000259 -0.000000568 -0.000000440 25 6 -0.000000063 -0.000000511 -0.000000376 26 6 0.000000213 0.000000496 0.000000152 27 6 0.000000273 0.000000636 0.000000203 28 6 0.000000302 0.000000913 0.000000258 29 6 0.000000403 0.000000988 0.000000358 30 6 0.000000298 0.000000803 0.000000366 31 6 0.000000155 0.000000603 0.000000173 32 1 -0.000000166 -0.000000021 0.000000876 33 1 0.000000017 0.000000392 0.000000770 34 1 -0.000000014 -0.000000003 0.000000108 35 1 0.000000088 0.000000206 -0.000000122 36 1 -0.000000189 -0.000000749 -0.000000484 37 1 -0.000000335 -0.000000927 -0.000000416 38 1 -0.000000412 -0.000001170 -0.000000485 39 1 -0.000000139 -0.000000507 -0.000000416 40 1 -0.000000062 -0.000000278 -0.000000390 41 1 0.000000213 0.000000615 0.000000169 42 1 0.000000433 0.000001168 0.000000440 43 1 0.000000291 0.000000871 0.000000400 44 1 -0.000000030 0.000000088 0.000000325 45 1 -0.000000144 -0.000000096 0.000000293 46 1 0.000000211 0.000000327 -0.000000430 47 1 0.000000199 0.000000258 -0.000000572 48 1 0.000000273 0.000000515 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001170 RMS 0.000000454 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 0.000000039 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= -3.18D-11 DEPred=-1.01D-11 R= 3.16D+00 Trust test= 3.16D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00218 0.00304 0.00327 0.00408 0.00766 Eigenvalues --- 0.00959 0.01018 0.01161 0.01430 0.01645 Eigenvalues --- 0.01804 0.01898 0.02044 0.02076 0.02078 Eigenvalues --- 0.02139 0.02151 0.02175 0.02185 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02258 0.02264 0.02275 0.02293 0.02424 Eigenvalues --- 0.02425 0.02500 0.03153 0.04621 0.04723 Eigenvalues --- 0.04893 0.05032 0.05463 0.05560 0.05596 Eigenvalues --- 0.05812 0.05908 0.06042 0.06700 0.07382 Eigenvalues --- 0.07398 0.08479 0.08833 0.09770 0.12703 Eigenvalues --- 0.15081 0.15269 0.15820 0.15891 0.15940 Eigenvalues --- 0.15972 0.16001 0.16002 0.16008 0.16015 Eigenvalues --- 0.16026 0.16048 0.16150 0.16905 0.18420 Eigenvalues --- 0.19049 0.19517 0.20840 0.21703 0.22116 Eigenvalues --- 0.22256 0.22830 0.22992 0.23457 0.23833 Eigenvalues --- 0.24080 0.24505 0.24707 0.24937 0.24979 Eigenvalues --- 0.25053 0.25283 0.25740 0.25791 0.26810 Eigenvalues --- 0.27272 0.28214 0.29444 0.30163 0.30653 Eigenvalues --- 0.32668 0.33584 0.34445 0.34463 0.34537 Eigenvalues --- 0.34587 0.34701 0.34809 0.34869 0.35340 Eigenvalues --- 0.35420 0.35459 0.35470 0.35496 0.35500 Eigenvalues --- 0.35703 0.35899 0.35984 0.36590 0.37070 Eigenvalues --- 0.39497 0.40763 0.41469 0.41971 0.42420 Eigenvalues --- 0.42922 0.43885 0.45495 0.45814 0.46675 Eigenvalues --- 0.46744 0.46940 0.47049 0.47540 0.47749 Eigenvalues --- 0.48069 0.48335 0.49327 0.51080 0.51988 Eigenvalues --- 0.52663 0.53944 0.54373 0.56456 0.59587 Eigenvalues --- 0.63609 0.68013 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.73668406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18323918D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 -0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10934 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.669957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974695 6.690762 2 9 0 -2.005712 10.809886 2.800685 3 9 0 2.376885 9.376348 -0.045204 4 8 0 1.082205 8.429156 4.468246 5 7 0 1.113723 11.197466 5.094416 6 7 0 2.110731 10.925704 5.960568 7 7 0 2.709664 12.600577 4.564306 8 7 0 -0.487484 7.381425 6.489831 9 7 0 3.762022 4.214159 11.976207 10 6 0 3.041269 11.791819 5.602522 11 6 0 1.488452 12.192844 4.270744 12 6 0 -0.111224 10.433393 5.111896 13 6 0 -0.056026 9.193827 4.178893 14 6 0 -1.351084 8.339117 4.375554 15 6 0 -1.359634 7.114137 3.454090 16 6 0 -1.472870 7.892051 5.805472 17 6 0 -2.183144 7.278346 8.048182 18 6 0 -0.863338 7.033939 7.768629 19 6 0 2.979134 4.695365 11.264641 20 6 0 0.124099 6.441114 8.680367 21 6 0 -0.114185 6.366103 10.060065 22 6 0 0.815958 5.792544 10.910350 23 6 0 2.015207 5.286087 10.390444 24 6 0 2.268729 5.363305 9.014988 25 6 0 1.329038 5.936198 8.173047 26 6 0 0.063086 9.648903 2.729765 27 6 0 1.179773 9.297356 1.971190 28 6 0 1.290970 9.730394 0.659124 29 6 0 0.322974 10.513904 0.051133 30 6 0 -0.795759 10.871924 0.795768 31 6 0 -0.904813 10.438425 2.106543 32 1 0 3.992242 11.844994 6.115369 33 1 0 0.847735 12.585391 3.493334 34 1 0 0.913500 7.994714 5.326202 35 1 0 -2.211898 8.970711 4.138445 36 1 0 -2.733199 7.070682 8.954777 37 1 0 -1.027588 6.775006 10.479592 38 1 0 0.624873 5.741267 11.976804 39 1 0 3.197435 4.972024 8.613620 40 1 0 1.520209 5.990309 7.107172 41 1 0 1.956275 8.687228 2.415418 42 1 0 0.444784 10.833874 -0.977525 43 1 0 -1.585663 11.482753 0.372737 44 1 0 -0.939447 11.086307 4.831000 45 1 0 -0.257528 10.108588 6.143626 46 1 0 -0.475111 6.499508 3.636290 47 1 0 -2.250840 6.507576 3.634408 48 1 0 -1.360413 7.421569 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907965 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436659 3.891311 5.597120 2.838419 0.000000 6 N 5.915077 5.190701 6.208111 3.085068 1.348369 7 N 7.622593 5.343380 5.635067 4.478683 2.190152 8 N 2.553890 5.260148 7.408846 2.765586 4.367289 9 N 9.343900 12.687025 13.156030 9.017599 10.155743 10 C 7.197944 5.855468 6.178407 4.053642 2.080111 11 C 6.593026 4.035200 5.229663 3.790698 1.345227 12 C 4.083228 3.012064 5.822689 2.419819 1.443817 13 C 4.030933 2.883120 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713297 3.808269 5.596805 2.953026 5.047944 16 C 1.735557 4.222136 7.159201 2.933439 4.256974 17 C 1.713547 6.327676 9.523569 4.980241 5.912154 18 C 2.541054 6.343757 8.777352 4.077289 5.328708 19 C 8.184603 11.570420 12.255076 7.983139 9.155804 20 C 3.980310 7.628429 9.477670 4.755232 6.038317 21 C 4.696555 8.719156 10.834365 6.079143 7.036156 22 C 6.070422 9.944959 11.632038 6.965867 7.945246 23 C 6.760362 10.211983 11.214446 6.769180 7.987802 24 C 6.292555 9.303422 9.909757 5.610716 7.123366 25 C 4.977691 7.983462 8.970633 4.472283 6.099612 26 C 5.258509 2.373359 3.623314 2.355569 3.015537 27 C 6.417899 3.622585 2.346308 2.645483 3.656408 28 C 7.586999 4.076726 1.341878 4.030659 4.674990 29 C 7.831495 3.615303 2.349865 4.943025 5.150461 30 C 6.916894 2.342547 3.606890 4.793846 4.714920 31 C 5.596667 1.353438 4.065411 3.682804 3.684836 32 H 7.980653 6.930659 6.830539 4.780092 3.122100 33 H 6.782816 3.431376 5.015726 4.275479 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217365 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237661 10.603240 6.044147 6.836047 37 H 4.420604 8.729410 11.363483 6.582075 7.289957 38 H 6.768008 10.807962 12.681169 7.988263 8.796382 39 H 7.118212 9.743900 9.749185 5.797421 7.448676 40 H 4.920739 7.362492 7.959626 3.619911 5.597401 41 H 6.556614 4.511258 2.589683 2.246042 3.766726 42 H 8.865272 4.503374 2.593572 5.987103 6.119490 43 H 7.356765 2.554236 4.507039 5.763260 5.446313 44 H 4.151760 2.309873 6.139982 3.358440 2.072980 45 H 3.489190 3.837085 6.765938 2.724385 2.041280 46 H 4.206829 4.649767 5.473892 2.615516 5.169268 47 H 3.464310 4.389197 6.571547 3.936616 5.953736 48 H 4.608594 3.471786 4.877947 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426370 6.416303 0.000000 9 N 9.162943 11.241697 7.628250 0.000000 10 C 1.320702 1.357182 5.717603 9.927955 0.000000 11 C 2.201903 1.320524 5.654947 11.322663 2.084632 12 C 2.428930 3.599160 3.369686 10.039904 3.467600 13 C 3.296755 4.404943 2.968398 10.008631 4.285967 14 C 4.602919 5.889426 2.476519 10.046346 5.720084 15 C 5.731833 6.920461 3.169828 10.357013 6.772327 16 C 4.697798 6.419058 1.303868 8.888699 5.968822 17 C 6.008220 8.025155 2.305287 7.756521 7.324424 18 C 5.221111 7.349931 1.377438 6.859215 6.524982 19 C 8.228271 10.366266 6.483145 1.162239 9.078717 20 C 5.608525 7.846406 2.461030 5.390397 6.827375 21 C 6.522736 8.777594 3.730523 4.829850 7.698375 22 C 7.247490 9.497774 4.874884 3.508083 8.313624 23 C 7.172043 9.376989 5.086127 2.591339 8.142576 24 C 6.347813 8.507708 4.248051 3.509883 7.318984 25 C 5.513735 7.703446 2.867342 4.832066 6.620244 26 C 4.032513 4.368328 4.425232 11.345276 4.659871 27 C 4.408325 4.469460 5.183498 11.515523 4.782685 28 C 5.496006 5.049860 6.532816 12.830094 5.634732 29 C 6.187655 5.515362 7.205976 13.918378 6.311902 30 C 5.926697 5.429374 6.685878 13.787727 6.218832 31 C 4.917769 4.876468 5.360281 12.567064 5.442895 32 H 2.099795 2.149816 6.334951 9.624555 1.081753 33 H 3.230629 2.148021 6.151672 12.269056 3.144841 34 H 3.229007 5.002066 1.921695 8.162674 4.361394 35 H 5.082052 6.130176 3.320910 10.942715 6.139864 36 H 6.876783 8.915197 3.348994 7.712112 8.177483 37 H 6.891945 9.104665 4.071566 5.633663 8.093813 38 H 8.079682 10.312207 5.833896 3.489092 9.114802 39 H 6.608019 8.650415 4.888182 3.492866 7.456588 40 H 5.101132 7.181686 2.519355 5.646940 6.183455 41 H 4.195560 4.527650 4.927263 10.708771 4.579665 42 H 7.135892 6.242020 8.279488 14.920586 7.138376 43 H 6.722908 6.104803 7.446188 14.699344 6.989612 44 H 3.256578 3.959817 4.084377 10.971974 4.115712 45 H 2.511939 4.184314 2.758651 9.215209 3.742742 46 H 5.628504 6.944570 2.986742 9.629659 6.651282 47 H 6.629795 7.911761 3.467921 10.535649 7.733247 48 H 6.080009 6.931682 4.176793 11.319266 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204301 4.782149 4.813013 3.912257 4.670205 18 C 6.661862 4.379519 4.266505 3.668016 4.343729 19 C 10.360932 8.962787 8.925031 8.915561 9.256353 20 C 7.374864 5.359818 5.279501 4.930516 5.474339 21 C 8.368727 6.405250 6.525917 6.142993 6.763845 22 C 9.246646 7.484599 7.592206 7.340617 7.878808 23 C 9.242916 7.673301 7.625208 7.538688 7.927441 24 C 8.352202 6.826719 6.592814 6.594153 6.866878 25 C 7.375568 5.627589 5.337023 5.232401 5.557432 26 C 3.298169 2.514032 1.523567 2.534569 2.995633 27 C 3.710401 3.580682 2.532167 3.620004 3.662517 28 C 4.375667 4.720967 3.806715 4.767384 4.656429 29 C 4.688528 5.079993 4.350247 5.121795 5.096048 30 C 4.363245 4.392022 3.848214 4.420222 4.637412 31 C 3.672802 3.108368 2.562050 3.123245 3.615748 32 H 3.129313 4.453988 5.212206 6.623387 7.622728 33 H 1.081194 2.858398 3.576238 4.862505 5.899884 34 H 4.366790 2.653892 1.922022 2.480058 3.073655 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123980 5.740236 5.872314 4.948580 5.669755 37 H 8.615870 6.560158 6.818609 6.309546 7.041515 38 H 10.087219 8.347745 8.555186 8.272378 8.857748 39 H 8.597758 7.282572 6.933645 7.070187 7.209458 40 H 6.820394 5.136507 4.617560 4.606839 4.785551 41 H 3.993800 3.820293 2.723204 3.860304 3.814277 42 H 5.520903 6.127853 5.434079 6.172877 6.060658 43 H 5.014865 5.072943 4.697425 5.095098 5.350760 44 H 2.726354 1.091399 2.187957 2.814947 4.224994 45 H 3.301553 1.091499 2.176595 2.730013 4.173125 46 H 6.055757 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760421 27 C 4.869612 7.232941 6.550393 10.525409 7.367877 28 C 6.123987 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983443 8.548522 12.909428 9.544152 30 C 5.868156 8.211951 7.959615 12.727804 9.090935 31 C 4.526454 6.850058 6.606924 11.486450 7.762236 32 H 6.751981 7.919938 7.032508 8.868967 7.123458 33 H 5.723516 7.622178 7.212803 11.277792 8.073481 34 H 2.436186 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826330 2.738689 2.728249 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777509 4.032290 2.684769 4.592372 2.151113 41 H 4.887107 7.130762 6.272197 9.761658 6.903005 42 H 7.638113 10.050431 9.625274 13.927485 10.614803 43 H 6.513100 8.771914 8.660999 13.621291 9.867022 44 H 3.381924 5.137861 5.005711 9.878823 6.125893 45 H 2.550381 3.917347 3.530029 8.124270 4.475607 46 H 2.764064 4.794659 4.184801 8.566124 5.079879 47 H 2.689894 4.481079 4.392494 9.426409 5.577316 48 H 3.434239 5.704172 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033773 9.075257 9.029449 7.920558 6.709406 27 C 8.700372 9.608571 9.363336 8.141110 7.055685 28 C 10.083184 10.991812 10.722638 9.478815 8.417625 29 C 10.843158 11.851450 11.708761 10.519759 9.377262 30 C 10.324445 11.432519 11.452550 10.358163 9.126905 31 C 8.970363 10.102092 10.183129 9.140832 7.877982 32 H 7.902000 8.349417 8.074911 7.306885 6.800041 33 H 9.095427 10.057630 10.110043 9.201435 8.145130 34 H 5.110574 6.003480 5.847817 4.729492 3.537610 35 H 6.800732 8.070152 8.398355 7.541224 6.166401 36 H 2.928707 4.249049 5.271934 5.285646 4.289514 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253185 9.046734 8.670195 7.395973 6.411855 42 H 11.920647 12.917986 12.746564 11.537080 10.416434 43 H 11.053944 12.214236 12.317443 11.269094 10.005228 44 H 7.092567 8.250083 8.560371 7.781446 6.545145 45 H 5.418970 6.519377 6.815960 6.094621 4.903527 46 H 6.435289 7.421496 7.300183 6.144104 4.914716 47 H 6.773063 7.928168 8.083021 7.119446 5.808721 48 H 7.826870 8.928788 8.928319 7.816190 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632353 5.619133 6.445077 7.211816 7.222878 33 H 3.133955 3.638453 4.047248 4.051565 3.593592 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207200 37 H 8.337186 9.144812 10.514353 11.160471 10.517363 38 H 10.054500 10.633250 12.018598 12.848768 12.383756 39 H 8.143531 8.179324 9.463123 10.596752 10.577014 40 H 5.888142 6.118069 7.457755 8.466639 8.308291 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428808 46 H 3.321165 3.652281 4.735101 5.441109 5.223926 47 H 4.005068 4.724222 5.637666 5.959450 5.405799 48 H 2.663181 3.187432 3.925587 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483076 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432177 4.992604 4.943486 0.000000 35 H 2.826885 7.117659 4.779480 3.483023 0.000000 36 H 7.847483 8.722835 8.547658 5.226739 5.203741 37 H 9.140221 8.363605 9.278211 5.640295 6.814239 38 H 11.037449 9.107748 10.902338 7.027933 8.939600 39 H 9.436738 7.355997 9.471103 5.015987 8.079454 40 H 7.118480 6.432103 7.550309 2.749107 5.623590 41 H 3.368667 5.273167 4.193619 3.168536 4.519165 42 H 3.389583 7.994747 4.818585 6.929466 6.058258 43 H 2.135477 8.013867 4.107963 6.553553 4.569801 44 H 2.800646 5.152355 2.688981 3.638212 2.564081 45 H 4.101927 4.590909 3.792124 2.551069 3.022429 46 H 4.247333 7.394410 6.229634 2.649469 3.061933 47 H 4.426932 8.580167 6.823555 3.884172 2.514479 48 H 3.065672 7.872797 5.720526 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306858 0.000000 38 H 4.709209 2.457822 0.000000 39 H 6.300252 4.958166 4.303582 0.000000 40 H 4.761547 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808572 10.093138 7.332185 5.429189 42 H 11.086560 12.243685 13.920551 11.572746 9.485726 43 H 9.717748 11.163460 13.134135 11.540354 9.228543 44 H 6.028958 7.106453 9.059750 8.294966 6.099186 45 H 4.822903 5.523256 7.340170 6.664978 4.587918 46 H 5.806161 6.871092 8.446838 6.371391 4.035791 47 H 5.371786 6.958765 8.857344 7.538845 5.152521 48 H 6.700825 8.106801 9.918426 8.081791 5.696707 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491173 6.396892 6.059442 4.762527 4.399947 47 H 4.892508 6.874094 5.986096 4.910841 4.820452 48 H 3.549987 5.132955 4.547083 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916963914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000013 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3522 3345. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2451 1407. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000134 -0.000000308 -0.000000386 2 9 0.000000162 0.000000418 0.000000219 3 9 0.000000431 0.000001047 0.000000281 4 8 0.000000091 0.000000217 0.000000031 5 7 0.000000064 0.000000128 0.000000681 6 7 -0.000000214 0.000000049 0.000000395 7 7 0.000000128 0.000000340 0.000000861 8 7 -0.000000165 -0.000000162 -0.000000268 9 7 -0.000000363 -0.000001099 -0.000000515 10 6 -0.000000141 -0.000000062 0.000000970 11 6 -0.000000228 0.000000029 0.000000743 12 6 0.000000007 0.000000097 0.000000325 13 6 0.000000029 0.000000287 0.000000020 14 6 0.000000059 0.000000125 -0.000000170 15 6 0.000000209 0.000000332 -0.000000379 16 6 0.000000137 -0.000000156 -0.000000159 17 6 -0.000000159 -0.000000550 -0.000000391 18 6 -0.000000010 -0.000000447 -0.000000495 19 6 -0.000000423 -0.000000920 -0.000000570 20 6 -0.000000181 -0.000000605 -0.000000415 21 6 -0.000000289 -0.000000859 -0.000000421 22 6 -0.000000275 -0.000001027 -0.000000475 23 6 -0.000000242 -0.000000877 -0.000000438 24 6 -0.000000178 -0.000000587 -0.000000346 25 6 -0.000000158 -0.000000443 -0.000000402 26 6 0.000000186 0.000000466 0.000000170 27 6 0.000000192 0.000000674 0.000000250 28 6 0.000000308 0.000000894 0.000000349 29 6 0.000000374 0.000000983 0.000000330 30 6 0.000000252 0.000000830 0.000000372 31 6 0.000000232 0.000000542 0.000000304 32 1 -0.000000109 0.000000010 0.000000885 33 1 0.000000043 0.000000395 0.000000751 34 1 0.000000027 0.000000012 -0.000000014 35 1 0.000000095 0.000000162 -0.000000108 36 1 -0.000000259 -0.000000730 -0.000000472 37 1 -0.000000353 -0.000000972 -0.000000423 38 1 -0.000000433 -0.000001191 -0.000000504 39 1 -0.000000154 -0.000000464 -0.000000428 40 1 -0.000000050 -0.000000251 -0.000000352 41 1 0.000000222 0.000000603 0.000000136 42 1 0.000000423 0.000001180 0.000000416 43 1 0.000000304 0.000000879 0.000000381 44 1 -0.000000017 0.000000072 0.000000389 45 1 -0.000000076 -0.000000138 0.000000196 46 1 0.000000181 0.000000314 -0.000000436 47 1 0.000000192 0.000000253 -0.000000568 48 1 0.000000261 0.000000506 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001191 RMS 0.000000453 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 0.000000040 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= -2.59D-11 DEPred=-8.67D-12 R= 2.99D+00 Trust test= 2.99D+00 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00215 0.00317 0.00324 0.00387 0.00753 Eigenvalues --- 0.00950 0.01007 0.01187 0.01439 0.01646 Eigenvalues --- 0.01804 0.01899 0.02044 0.02076 0.02078 Eigenvalues --- 0.02139 0.02150 0.02174 0.02185 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02258 0.02264 0.02278 0.02294 0.02413 Eigenvalues --- 0.02427 0.02501 0.03152 0.04617 0.04724 Eigenvalues --- 0.04891 0.05031 0.05454 0.05540 0.05594 Eigenvalues --- 0.05680 0.05923 0.06047 0.06695 0.07381 Eigenvalues --- 0.07446 0.08482 0.08857 0.09768 0.12721 Eigenvalues --- 0.15080 0.15274 0.15788 0.15902 0.15946 Eigenvalues --- 0.15974 0.16001 0.16002 0.16008 0.16016 Eigenvalues --- 0.16026 0.16050 0.16152 0.16921 0.18332 Eigenvalues --- 0.19119 0.19573 0.20941 0.21651 0.22116 Eigenvalues --- 0.22195 0.22817 0.22994 0.23459 0.23835 Eigenvalues --- 0.24080 0.24490 0.24721 0.24939 0.24977 Eigenvalues --- 0.25053 0.25291 0.25750 0.25807 0.26823 Eigenvalues --- 0.27294 0.28210 0.29445 0.30188 0.30710 Eigenvalues --- 0.32686 0.33565 0.34443 0.34460 0.34538 Eigenvalues --- 0.34594 0.34697 0.34811 0.34863 0.35340 Eigenvalues --- 0.35420 0.35459 0.35472 0.35495 0.35502 Eigenvalues --- 0.35703 0.35901 0.35984 0.36579 0.37068 Eigenvalues --- 0.39488 0.40746 0.41457 0.41942 0.42426 Eigenvalues --- 0.42971 0.43856 0.45503 0.45992 0.46664 Eigenvalues --- 0.46772 0.46934 0.47088 0.47541 0.47789 Eigenvalues --- 0.48071 0.48347 0.49502 0.51064 0.51974 Eigenvalues --- 0.52729 0.53939 0.54351 0.56446 0.59636 Eigenvalues --- 0.63833 0.68016 1.26611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.01551505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15004785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 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0.01401 -0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.233529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963375 7.974685 6.690760 2 9 0 -2.005712 10.809895 2.800686 3 9 0 2.376872 9.376332 -0.045211 4 8 0 1.082201 8.429159 4.468246 5 7 0 1.113731 11.197461 5.094417 6 7 0 2.110725 10.925704 5.960586 7 7 0 2.709694 12.600548 4.564305 8 7 0 -0.487484 7.381434 6.489833 9 7 0 3.762030 4.214176 11.976209 10 6 0 3.041276 11.791805 5.602540 11 6 0 1.488482 12.192821 4.270732 12 6 0 -0.111222 10.433399 5.111894 13 6 0 -0.056029 9.193831 4.178893 14 6 0 -1.351089 8.339125 4.375557 15 6 0 -1.359646 7.114146 3.454091 16 6 0 -1.472872 7.892056 5.805474 17 6 0 -2.183148 7.278335 8.048179 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979141 4.695379 11.264642 20 6 0 0.124100 6.441116 8.680366 21 6 0 -0.114201 6.366070 10.060061 22 6 0 0.815944 5.792515 10.910345 23 6 0 2.015212 5.286097 10.390445 24 6 0 2.268750 5.363349 9.014994 25 6 0 1.329056 5.936238 8.173052 26 6 0 0.063081 9.648904 2.729763 27 6 0 1.179765 9.297351 1.971187 28 6 0 1.290960 9.730385 0.659119 29 6 0 0.322966 10.513899 0.051129 30 6 0 -0.795763 10.871925 0.795767 31 6 0 -0.904816 10.438429 2.106543 32 1 0 3.992242 11.844980 6.115399 33 1 0 0.847779 12.585361 3.493306 34 1 0 0.913496 7.994718 5.326202 35 1 0 -2.211902 8.970721 4.138451 36 1 0 -2.733205 7.070665 8.954771 37 1 0 -1.027619 6.774942 10.479584 38 1 0 0.624846 5.741211 11.976796 39 1 0 3.197470 4.972098 8.613629 40 1 0 1.520241 5.990374 7.107182 41 1 0 1.956265 8.687220 2.415413 42 1 0 0.444775 10.833866 -0.977530 43 1 0 -1.585665 11.482757 0.372736 44 1 0 -0.939440 11.086318 4.830997 45 1 0 -0.257528 10.108595 6.143623 46 1 0 -0.475124 6.499513 3.636287 47 1 0 -2.250853 6.507587 3.634412 48 1 0 -1.360428 7.421578 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907975 0.000000 3 F 8.709544 5.418604 0.000000 4 O 4.638190 4.240739 4.790052 0.000000 5 N 5.436672 3.891315 5.597125 2.838412 0.000000 6 N 5.915079 5.190706 6.208138 3.085074 1.348369 7 N 7.622607 5.343392 5.635066 4.478666 2.190152 8 N 2.553890 5.260149 7.408843 2.765584 4.367281 9 N 9.343901 12.687024 13.156027 9.017598 10.155729 10 C 7.197949 5.855477 6.178432 4.053639 2.080111 11 C 6.593045 4.035209 5.229647 3.790677 1.345227 12 C 4.083242 3.012063 5.822691 2.419818 1.443817 13 C 4.030938 2.883120 4.878049 1.401433 2.494205 14 C 2.844723 3.002242 5.875090 2.436718 3.842159 15 C 3.713287 3.808268 5.596800 2.953029 5.047943 16 C 1.735557 4.222139 7.159198 2.933438 4.256974 17 C 1.713547 6.327684 9.523567 4.980243 5.912163 18 C 2.541054 6.343762 8.777349 4.077289 5.328708 19 C 8.184604 11.570420 12.255073 7.983138 9.155791 20 C 3.980310 7.628432 9.477667 4.755232 6.038313 21 C 4.696554 8.719169 10.834373 6.079153 7.036176 22 C 6.070422 9.944970 11.632044 6.965876 7.945260 23 C 6.760363 10.211984 11.214443 6.769180 7.987791 24 C 6.292557 9.303414 9.909744 5.610705 7.123332 25 C 4.977693 7.983454 8.970620 4.472269 6.099577 26 C 5.258512 2.373359 3.623314 2.355569 3.015540 27 C 6.417900 3.622585 2.346308 2.645483 3.656412 28 C 7.586999 4.076726 1.341879 4.030659 4.674996 29 C 7.831497 3.615303 2.349865 4.943025 5.150468 30 C 6.916899 2.342547 3.606890 4.793846 4.714927 31 C 5.596673 1.353438 4.065411 3.682803 3.684841 32 H 7.980654 6.930669 6.830575 4.780093 3.122100 33 H 6.782842 3.431386 5.015685 4.275451 2.135545 34 H 4.110055 4.777576 5.736061 0.976365 3.217357 35 H 2.840965 2.283570 6.222893 3.354574 4.114861 36 H 2.448668 7.237669 10.603238 6.044149 6.836059 37 H 4.420602 8.729433 11.363499 6.582094 7.289999 38 H 6.768007 10.807978 12.681181 7.988277 8.796410 39 H 7.118214 9.743885 9.749163 5.797400 7.448622 40 H 4.920743 7.362474 7.959601 3.619880 5.597341 41 H 6.556612 4.511258 2.589682 2.246042 3.766728 42 H 8.865274 4.503374 2.593573 5.987103 6.119497 43 H 7.356771 2.554236 4.507039 5.763260 5.446320 44 H 4.151782 2.309872 6.139982 3.358439 2.072982 45 H 3.489203 3.837082 6.765940 2.724384 2.041278 46 H 4.206820 4.649766 5.473884 2.615521 5.169267 47 H 3.464294 4.389197 6.571542 3.936618 5.953735 48 H 4.608584 3.471783 4.877943 3.352116 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426358 6.416289 0.000000 9 N 9.162922 11.241662 7.628251 0.000000 10 C 1.320702 1.357182 5.717588 9.927921 0.000000 11 C 2.201903 1.320524 5.654936 11.322640 2.084633 12 C 2.428929 3.599161 3.369685 10.039902 3.467600 13 C 3.296762 4.404939 2.968398 10.008631 4.285970 14 C 4.602919 5.889423 2.476519 10.046348 5.720084 15 C 5.731838 6.920456 3.169832 10.357021 6.772329 16 C 4.697792 6.419054 1.303868 8.888699 5.968816 17 C 6.008219 8.025162 2.305286 7.756522 7.324423 18 C 5.221102 7.349925 1.377438 6.859216 6.524971 19 C 8.228251 10.366235 6.483146 1.162239 9.078685 20 C 5.608513 7.846392 2.461030 5.390397 6.827357 21 C 6.522748 8.777609 3.730526 4.829849 7.698384 22 C 7.247497 9.497781 4.874886 3.508082 8.313627 23 C 7.172025 9.376962 5.086128 2.591339 8.142548 24 C 6.347769 8.507650 4.248050 3.509883 7.318926 25 C 5.513691 7.703392 2.867340 4.832066 6.620189 26 C 4.032528 4.368329 4.425231 11.345275 4.659883 27 C 4.408347 4.469458 5.183495 11.515521 4.782703 28 C 5.496030 5.049863 6.532814 12.830092 5.634755 29 C 6.187677 5.515372 7.205975 13.918376 6.311926 30 C 5.926713 5.429387 6.685877 13.787726 6.218851 31 C 4.917781 4.876477 5.360281 12.567063 5.442909 32 H 2.099795 2.149816 6.334934 9.624513 1.081753 33 H 3.230629 2.148021 6.151663 12.269036 3.144841 34 H 3.229006 5.002048 1.921692 8.162674 4.361385 35 H 5.082050 6.130179 3.320910 10.942716 6.139865 36 H 6.876782 8.915209 3.348994 7.712114 8.177484 37 H 6.891979 9.104709 4.071571 5.633662 8.093848 38 H 8.079702 10.312232 5.833899 3.489091 9.114821 39 H 6.607956 8.650330 4.888179 3.492866 7.456505 40 H 5.101062 7.181603 2.519350 5.646940 6.183372 41 H 4.195584 4.527641 4.927260 10.708769 4.579681 42 H 7.135915 6.242031 8.279487 14.920584 7.138402 43 H 6.722922 6.104819 7.446189 14.699343 6.989631 44 H 3.256574 3.959822 4.084381 10.971974 4.115712 45 H 2.511930 4.184314 2.758649 9.215209 3.742737 46 H 5.628512 6.944560 2.986748 9.629670 6.651284 47 H 6.629797 7.911757 3.467925 10.535657 7.733247 48 H 6.080018 6.931679 4.176797 11.319275 6.978188 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374595 1.552438 0.000000 14 C 4.788019 2.542724 1.564091 0.000000 15 C 5.879769 3.914628 2.559267 1.532888 0.000000 16 C 5.442576 2.965395 2.519490 1.503118 2.479307 17 C 7.204314 4.782162 4.813017 3.912256 4.670198 18 C 6.661862 4.379526 4.266508 3.668016 4.343729 19 C 10.360911 8.962786 8.925031 8.915563 9.256360 20 C 7.374858 5.359822 5.279503 4.930517 5.474342 21 C 8.368748 6.405273 6.525929 6.142997 6.763843 22 C 9.246658 7.484616 7.592216 7.340621 7.878808 23 C 9.242898 7.673301 7.625209 7.538689 7.927448 24 C 8.352157 6.826702 6.592804 6.594153 6.866890 25 C 7.375524 5.627571 5.337011 5.232400 5.557443 26 C 3.298161 2.514032 1.523566 2.534568 2.995631 27 C 3.710386 3.580683 2.532167 3.620002 3.662513 28 C 4.375655 4.720969 3.806714 4.767383 4.656425 29 C 4.688524 5.079994 4.350247 5.121794 5.096043 30 C 4.363247 4.392022 3.848213 4.420222 4.637409 31 C 3.672803 3.108368 2.562049 3.123245 3.615746 32 H 3.129314 4.453988 5.212211 6.623387 7.622733 33 H 1.081193 2.858400 3.576223 4.862500 5.899870 34 H 4.366772 2.653891 1.922022 2.480058 3.073659 35 H 4.908387 2.738589 2.167764 1.093678 2.154428 36 H 8.123998 5.740250 5.872318 4.948579 5.669747 37 H 8.615917 6.560197 6.818631 6.309552 7.041509 38 H 10.087248 8.347773 8.555202 8.272383 8.857745 39 H 8.597688 7.282541 6.933627 7.070185 7.209473 40 H 6.820322 5.136468 4.617536 4.606836 4.785569 41 H 3.993779 3.820295 2.723205 3.860301 3.814273 42 H 5.520900 6.127854 5.434079 6.172876 6.060654 43 H 5.014873 5.072943 4.697424 5.095098 5.350757 44 H 2.726362 1.091399 2.187959 2.814952 4.224997 45 H 3.301556 1.091498 2.176594 2.730010 4.173125 46 H 6.055743 4.217261 2.780182 2.167488 1.092404 47 H 6.834429 4.708818 3.511356 2.171037 1.093014 48 H 5.861760 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719759 3.026621 2.501583 3.716314 1.402132 22 C 5.975489 4.403886 3.772468 2.451255 2.423250 23 C 6.322951 5.203984 4.267896 1.429100 2.799061 24 C 5.540317 4.941791 3.762217 2.451888 2.423444 25 C 4.157097 3.761967 2.484976 3.717585 1.401496 26 C 3.860786 6.241049 5.752083 10.290042 6.760422 27 C 4.869610 7.232941 6.550392 10.525408 7.367876 28 C 6.123985 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983445 8.548522 12.909427 9.544152 30 C 5.868157 8.211955 7.959617 12.727803 9.090937 31 C 4.526455 6.850063 6.606927 11.486449 7.762237 32 H 6.751973 7.919932 7.032492 8.868927 7.123435 33 H 5.723518 7.622198 7.212807 11.277774 8.073478 34 H 2.436185 4.184683 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214652 6.603664 2.938677 37 H 4.826334 2.738683 2.728250 4.582033 2.162193 38 H 6.863802 5.067703 4.646990 2.672757 3.406914 39 H 6.182555 5.881285 4.631996 2.674342 3.407062 40 H 3.777507 4.032295 2.684770 4.592372 2.151113 41 H 4.887104 7.130761 6.272194 9.761656 6.903003 42 H 7.638112 10.050433 9.625274 13.927484 10.614803 43 H 6.513102 8.771920 8.661002 13.621291 9.867024 44 H 3.381933 5.137880 5.005721 9.878824 6.125901 45 H 2.550382 3.917360 3.530036 8.124270 4.475612 46 H 2.764064 4.794653 4.184801 8.566133 5.079883 47 H 2.689892 4.481068 4.392492 9.426417 5.577318 48 H 3.434239 5.704166 5.400073 10.234690 6.522224 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033784 9.075267 9.029449 7.920548 6.709395 27 C 8.700381 9.608579 9.363335 8.141098 7.055672 28 C 10.083193 10.991820 10.722636 9.478803 8.417612 29 C 10.843168 11.851458 11.708760 10.519748 9.377251 30 C 10.324456 11.432529 11.452550 10.358153 9.126895 31 C 8.970374 10.102102 10.183129 9.140823 7.877972 32 H 7.902005 8.349414 8.074875 7.306819 6.799980 33 H 9.095452 10.057646 10.110029 9.201394 8.145090 34 H 5.110584 6.003489 5.847817 4.729482 3.537596 35 H 6.800736 8.070154 8.398355 7.541222 6.166399 36 H 2.928703 4.249047 5.271936 5.285651 4.289519 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253194 9.046741 8.670193 7.395960 6.411841 42 H 11.920657 12.917994 12.746563 11.537069 10.416423 43 H 11.053956 12.214246 12.317443 11.269085 10.005219 44 H 7.092592 8.250103 8.560374 7.781432 6.545131 45 H 5.418995 6.519396 6.815961 6.094605 4.903509 46 H 6.435288 7.421497 7.300192 6.144119 4.914731 47 H 6.773054 7.928164 8.083027 7.119463 5.808738 48 H 7.826869 8.928790 8.928325 7.816201 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632369 5.619158 6.445109 7.211847 7.222902 33 H 3.133932 3.638416 4.047211 4.051539 3.593579 34 H 3.193905 3.608861 4.993664 5.875490 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295016 8.309026 9.596138 10.023516 9.207204 37 H 8.337206 9.144830 10.514370 11.160491 10.517383 38 H 10.054515 10.633263 12.018612 12.848782 12.383771 39 H 8.143512 8.179303 9.463102 10.596732 10.576996 40 H 5.888119 6.118044 7.457731 8.466617 8.308271 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976793 4.043475 45 H 3.459559 4.486999 5.711448 6.133492 5.428806 46 H 3.321162 3.652275 4.735094 5.441103 5.223921 47 H 4.005066 4.724218 5.637662 5.959446 5.405797 48 H 2.663179 3.187430 3.925583 4.235469 3.849012 31 32 33 34 35 31 C 0.000000 32 H 6.483093 0.000000 33 H 3.099035 4.160671 0.000000 34 H 4.432176 4.992597 4.943463 0.000000 35 H 2.826887 7.117660 4.779485 3.483022 0.000000 36 H 7.847488 8.722829 8.547685 5.226741 5.203740 37 H 9.140243 8.363635 9.278263 5.640313 6.814245 38 H 11.037464 9.107762 10.902371 7.027946 8.939604 39 H 9.436721 7.355904 9.471037 5.015969 8.079449 40 H 7.118460 6.432016 7.550242 2.749076 5.623585 41 H 3.368667 5.273192 4.193579 3.168536 4.519165 42 H 3.389583 7.994781 4.818560 6.929466 6.058259 43 H 2.135477 8.013890 4.107961 6.553552 4.569804 44 H 2.800645 5.152353 2.688995 3.638213 2.564085 45 H 4.101925 4.590902 3.792131 2.551069 3.022424 46 H 4.247330 7.394415 6.229612 2.649474 3.061933 47 H 4.426931 8.580169 6.823545 3.884175 2.514478 48 H 3.065669 7.872808 5.720508 3.745647 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306844 0.000000 38 H 4.709203 2.457821 0.000000 39 H 6.300259 4.958166 4.303582 0.000000 40 H 4.761556 4.298864 4.957515 2.473736 0.000000 41 H 8.207776 8.808589 10.093151 7.332163 5.429161 42 H 11.086561 12.243703 13.920565 11.572726 9.485705 43 H 9.717753 11.163482 13.134151 11.540337 9.228525 44 H 6.028978 7.106496 9.059780 8.294939 6.099155 45 H 4.822918 5.523300 7.340200 6.664949 4.587880 46 H 5.806153 6.871086 8.446836 6.371411 4.035816 47 H 5.371773 6.958747 8.857333 7.538869 5.152551 48 H 6.700818 8.106797 9.918425 8.081806 5.696723 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469433 5.976518 4.522263 0.000000 45 H 4.562975 7.192362 6.079096 1.773114 0.000000 46 H 3.491167 6.396885 6.059438 4.762531 4.399949 47 H 4.892505 6.874090 5.986094 4.910845 4.820450 48 H 3.549986 5.132950 4.547079 4.414829 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307191 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918429826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1102 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1282 220. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000067 -0.000000336 -0.000000168 2 9 0.000000118 0.000000415 0.000000252 3 9 0.000000357 0.000001086 0.000000321 4 8 0.000000136 0.000000184 -0.000000249 5 7 -0.000000165 -0.000000089 0.000000356 6 7 -0.000000067 0.000000105 0.000000971 7 7 -0.000000231 0.000000170 0.000000948 8 7 -0.000000049 -0.000000166 -0.000000424 9 7 -0.000000430 -0.000001046 -0.000000565 10 6 -0.000000016 -0.000000080 0.000000489 11 6 0.000000075 0.000000517 0.000000921 12 6 0.000000161 -0.000000055 0.000000198 13 6 0.000000154 0.000000323 0.000000196 14 6 0.000000170 0.000000003 -0.000000190 15 6 0.000000148 0.000000321 -0.000000330 16 6 -0.000000016 -0.000000168 -0.000000307 17 6 -0.000000202 -0.000000468 -0.000000569 18 6 -0.000000258 -0.000000535 -0.000000023 19 6 -0.000000243 -0.000001062 -0.000000460 20 6 -0.000000197 -0.000000547 -0.000000409 21 6 -0.000000318 -0.000000828 -0.000000496 22 6 -0.000000275 -0.000000985 -0.000000524 23 6 -0.000000342 -0.000000824 -0.000000353 24 6 -0.000000282 -0.000000548 -0.000000522 25 6 -0.000000061 -0.000000514 -0.000000378 26 6 0.000000227 0.000000490 0.000000160 27 6 0.000000316 0.000000616 0.000000188 28 6 0.000000288 0.000000925 0.000000222 29 6 0.000000425 0.000000985 0.000000367 30 6 0.000000302 0.000000796 0.000000381 31 6 0.000000083 0.000000648 0.000000115 32 1 -0.000000170 -0.000000026 0.000000878 33 1 0.000000034 0.000000383 0.000000805 34 1 -0.000000039 -0.000000034 0.000000197 35 1 0.000000090 0.000000226 -0.000000124 36 1 -0.000000173 -0.000000756 -0.000000496 37 1 -0.000000328 -0.000000925 -0.000000416 38 1 -0.000000415 -0.000001166 -0.000000472 39 1 -0.000000126 -0.000000517 -0.000000420 40 1 -0.000000058 -0.000000284 -0.000000402 41 1 0.000000208 0.000000617 0.000000182 42 1 0.000000435 0.000001164 0.000000450 43 1 0.000000293 0.000000867 0.000000403 44 1 -0.000000035 0.000000095 0.000000317 45 1 -0.000000162 -0.000000091 0.000000331 46 1 0.000000227 0.000000333 -0.000000428 47 1 0.000000202 0.000000258 -0.000000576 48 1 0.000000277 0.000000522 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001166 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000055 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= 3.09D-11 DEPred=-1.23D-11 R=-2.51D+00 Trust test=-2.51D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00219 0.00305 0.00328 0.00410 0.00764 Eigenvalues --- 0.00960 0.01009 0.01176 0.01431 0.01647 Eigenvalues --- 0.01804 0.01899 0.02044 0.02075 0.02078 Eigenvalues --- 0.02139 0.02151 0.02174 0.02185 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02259 0.02264 0.02277 0.02294 0.02423 Eigenvalues --- 0.02425 0.02501 0.03152 0.04625 0.04720 Eigenvalues --- 0.04893 0.05033 0.05458 0.05559 0.05595 Eigenvalues --- 0.05817 0.05910 0.06042 0.06702 0.07395 Eigenvalues --- 0.07404 0.08476 0.08840 0.09769 0.12707 Eigenvalues --- 0.15048 0.15253 0.15829 0.15886 0.15938 Eigenvalues --- 0.15971 0.16001 0.16002 0.16008 0.16016 Eigenvalues --- 0.16028 0.16049 0.16145 0.16907 0.18391 Eigenvalues --- 0.19042 0.19536 0.20854 0.21680 0.22110 Eigenvalues --- 0.22255 0.22829 0.22995 0.23457 0.23830 Eigenvalues --- 0.24081 0.24496 0.24714 0.24935 0.24973 Eigenvalues --- 0.25055 0.25279 0.25741 0.25805 0.26803 Eigenvalues --- 0.27272 0.28240 0.29445 0.30208 0.30655 Eigenvalues --- 0.32717 0.33573 0.34436 0.34464 0.34537 Eigenvalues --- 0.34584 0.34701 0.34808 0.34844 0.35340 Eigenvalues --- 0.35420 0.35459 0.35472 0.35496 0.35501 Eigenvalues --- 0.35704 0.35898 0.35987 0.36570 0.37082 Eigenvalues --- 0.39508 0.40790 0.41435 0.41932 0.42428 Eigenvalues --- 0.42918 0.43861 0.45494 0.45899 0.46682 Eigenvalues --- 0.46768 0.46941 0.47047 0.47537 0.47765 Eigenvalues --- 0.48072 0.48354 0.49327 0.51010 0.51880 Eigenvalues --- 0.52638 0.53938 0.54366 0.56444 0.59591 Eigenvalues --- 0.63724 0.67996 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-5.11525051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18913830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10934 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15863 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11195 0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 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 0.000024 0.000004 NO Predicted change in Energy=-1.478514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974694 6.690762 2 9 0 -2.005712 10.809886 2.800685 3 9 0 2.376885 9.376348 -0.045204 4 8 0 1.082205 8.429156 4.468246 5 7 0 1.113723 11.197466 5.094416 6 7 0 2.110732 10.925704 5.960567 7 7 0 2.709664 12.600577 4.564305 8 7 0 -0.487484 7.381425 6.489831 9 7 0 3.762021 4.214159 11.976208 10 6 0 3.041269 11.791819 5.602521 11 6 0 1.488452 12.192845 4.270744 12 6 0 -0.111224 10.433393 5.111896 13 6 0 -0.056025 9.193827 4.178893 14 6 0 -1.351084 8.339117 4.375554 15 6 0 -1.359634 7.114137 3.454090 16 6 0 -1.472870 7.892051 5.805472 17 6 0 -2.183144 7.278345 8.048182 18 6 0 -0.863338 7.033939 7.768629 19 6 0 2.979134 4.695365 11.264641 20 6 0 0.124099 6.441114 8.680367 21 6 0 -0.114186 6.366103 10.060065 22 6 0 0.815958 5.792543 10.910350 23 6 0 2.015207 5.286087 10.390444 24 6 0 2.268729 5.363306 9.014988 25 6 0 1.329038 5.936198 8.173047 26 6 0 0.063086 9.648903 2.729765 27 6 0 1.179774 9.297356 1.971191 28 6 0 1.290970 9.730394 0.659124 29 6 0 0.322974 10.513904 0.051133 30 6 0 -0.795759 10.871924 0.795768 31 6 0 -0.904813 10.438425 2.106543 32 1 0 3.992243 11.844993 6.115367 33 1 0 0.847733 12.585392 3.493335 34 1 0 0.913500 7.994714 5.326202 35 1 0 -2.211898 8.970711 4.138445 36 1 0 -2.733200 7.070681 8.954777 37 1 0 -1.027588 6.775005 10.479592 38 1 0 0.624872 5.741266 11.976804 39 1 0 3.197435 4.972025 8.613621 40 1 0 1.520210 5.990310 7.107173 41 1 0 1.956275 8.687228 2.415418 42 1 0 0.444784 10.833874 -0.977525 43 1 0 -1.585663 11.482753 0.372737 44 1 0 -0.939446 11.086307 4.831000 45 1 0 -0.257528 10.108588 6.143626 46 1 0 -0.475112 6.499508 3.636290 47 1 0 -2.250840 6.507576 3.634408 48 1 0 -1.360413 7.421569 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907965 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436660 3.891311 5.597119 2.838419 0.000000 6 N 5.915079 5.190701 6.208110 3.085067 1.348369 7 N 7.622594 5.343380 5.635066 4.478684 2.190152 8 N 2.553890 5.260148 7.408846 2.765586 4.367289 9 N 9.343900 12.687024 13.156030 9.017599 10.155743 10 C 7.197945 5.855468 6.178406 4.053642 2.080111 11 C 6.593027 4.035199 5.229663 3.790699 1.345227 12 C 4.083229 3.012064 5.822689 2.419819 1.443817 13 C 4.030934 2.883121 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713297 3.808269 5.596806 2.953026 5.047944 16 C 1.735558 4.222136 7.159201 2.933439 4.256975 17 C 1.713547 6.327676 9.523569 4.980242 5.912154 18 C 2.541054 6.343758 8.777352 4.077289 5.328709 19 C 8.184603 11.570420 12.255076 7.983139 9.155804 20 C 3.980310 7.628429 9.477670 4.755232 6.038318 21 C 4.696555 8.719156 10.834365 6.079143 7.036157 22 C 6.070422 9.944960 11.632038 6.965868 7.945246 23 C 6.760362 10.211983 11.214446 6.769180 7.987802 24 C 6.292555 9.303422 9.909757 5.610716 7.123366 25 C 4.977691 7.983462 8.970633 4.472283 6.099612 26 C 5.258509 2.373359 3.623314 2.355569 3.015536 27 C 6.417900 3.622585 2.346308 2.645483 3.656408 28 C 7.586999 4.076726 1.341878 4.030659 4.674990 29 C 7.831495 3.615303 2.349865 4.943025 5.150460 30 C 6.916895 2.342547 3.606890 4.793846 4.714920 31 C 5.596668 1.353438 4.065411 3.682804 3.684836 32 H 7.980655 6.930659 6.830537 4.780092 3.122100 33 H 6.782816 3.431376 5.015728 4.275481 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217365 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237661 10.603241 6.044147 6.836048 37 H 4.420604 8.729410 11.363483 6.582075 7.289958 38 H 6.768008 10.807963 12.681169 7.988263 8.796383 39 H 7.118212 9.743900 9.749185 5.797420 7.448676 40 H 4.920739 7.362491 7.959625 3.619910 5.597401 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865272 4.503374 2.593572 5.987103 6.119489 43 H 7.356765 2.554236 4.507039 5.763260 5.446313 44 H 4.151761 2.309873 6.139982 3.358440 2.072980 45 H 3.489190 3.837085 6.765938 2.724385 2.041280 46 H 4.206829 4.649767 5.473892 2.615516 5.169268 47 H 3.464309 4.389197 6.571547 3.936616 5.953736 48 H 4.608593 3.471786 4.877947 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426370 6.416304 0.000000 9 N 9.162943 11.241698 7.628250 0.000000 10 C 1.320702 1.357182 5.717603 9.927955 0.000000 11 C 2.201903 1.320524 5.654947 11.322664 2.084632 12 C 2.428930 3.599160 3.369686 10.039904 3.467600 13 C 3.296755 4.404944 2.968398 10.008631 4.285967 14 C 4.602919 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920462 3.169828 10.357013 6.772327 16 C 4.697798 6.419058 1.303868 8.888698 5.968822 17 C 6.008222 8.025155 2.305287 7.756521 7.324425 18 C 5.221112 7.349931 1.377438 6.859215 6.524983 19 C 8.228271 10.366267 6.483145 1.162239 9.078718 20 C 5.608526 7.846406 2.461030 5.390397 6.827376 21 C 6.522737 8.777595 3.730523 4.829850 7.698376 22 C 7.247491 9.497775 4.874884 3.508082 8.313626 23 C 7.172044 9.376990 5.086127 2.591339 8.142577 24 C 6.347812 8.507708 4.248051 3.509883 7.318984 25 C 5.513735 7.703447 2.867342 4.832066 6.620244 26 C 4.032512 4.368328 4.425232 11.345275 4.659870 27 C 4.408324 4.469461 5.183498 11.515523 4.782684 28 C 5.496005 5.049860 6.532817 12.830094 5.634731 29 C 6.187654 5.515362 7.205976 13.918378 6.311901 30 C 5.926696 5.429374 6.685878 13.787727 6.218831 31 C 4.917769 4.876468 5.360281 12.567064 5.442894 32 H 2.099795 2.149816 6.334952 9.624557 1.081753 33 H 3.230629 2.148021 6.151672 12.269057 3.144841 34 H 3.229007 5.002067 1.921695 8.162674 4.361394 35 H 5.082051 6.130176 3.320910 10.942715 6.139864 36 H 6.876784 8.915198 3.348994 7.712111 8.177484 37 H 6.891947 9.104667 4.071566 5.633663 8.093815 38 H 8.079683 10.312209 5.833896 3.489092 9.114804 39 H 6.608019 8.650416 4.888182 3.492865 7.456588 40 H 5.101131 7.181686 2.519355 5.646940 6.183454 41 H 4.195559 4.527650 4.927263 10.708771 4.579664 42 H 7.135891 6.242019 8.279488 14.920586 7.138375 43 H 6.722907 6.104802 7.446188 14.699344 6.989611 44 H 3.256578 3.959816 4.084377 10.971974 4.115712 45 H 2.511939 4.184314 2.758651 9.215209 3.742742 46 H 5.628504 6.944570 2.986742 9.629659 6.651282 47 H 6.629794 7.911762 3.467921 10.535649 7.733247 48 H 6.080008 6.931682 4.176793 11.319266 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879778 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204301 4.782149 4.813013 3.912257 4.670204 18 C 6.661863 4.379519 4.266505 3.668016 4.343729 19 C 10.360933 8.962787 8.925031 8.915561 9.256353 20 C 7.374865 5.359818 5.279502 4.930516 5.474339 21 C 8.368728 6.405251 6.525917 6.142993 6.763845 22 C 9.246646 7.484599 7.592206 7.340617 7.878808 23 C 9.242916 7.673300 7.625208 7.538688 7.927441 24 C 8.352202 6.826719 6.592814 6.594153 6.866878 25 C 7.375568 5.627589 5.337022 5.232401 5.557432 26 C 3.298170 2.514032 1.523567 2.534569 2.995633 27 C 3.710402 3.580682 2.532167 3.620004 3.662517 28 C 4.375667 4.720967 3.806715 4.767385 4.656430 29 C 4.688528 5.079993 4.350247 5.121795 5.096048 30 C 4.363245 4.392022 3.848214 4.420222 4.637412 31 C 3.672802 3.108368 2.562050 3.123245 3.615748 32 H 3.129313 4.453988 5.212206 6.623387 7.622728 33 H 1.081194 2.858398 3.576239 4.862506 5.899885 34 H 4.366791 2.653892 1.922022 2.480058 3.073656 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123980 5.740237 5.872314 4.948580 5.669755 37 H 8.615871 6.560159 6.818609 6.309546 7.041515 38 H 10.087219 8.347746 8.555186 8.272378 8.857748 39 H 8.597758 7.282571 6.933645 7.070187 7.209458 40 H 6.820394 5.136506 4.617560 4.606839 4.785551 41 H 3.993800 3.820293 2.723204 3.860304 3.814277 42 H 5.520904 6.127853 5.434079 6.172877 6.060658 43 H 5.014865 5.072943 4.697425 5.095098 5.350760 44 H 2.726353 1.091399 2.187957 2.814947 4.224994 45 H 3.301553 1.091499 2.176595 2.730013 4.173126 46 H 6.055758 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861770 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760421 27 C 4.869612 7.232942 6.550393 10.525409 7.367877 28 C 6.123987 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983443 8.548522 12.909428 9.544152 30 C 5.868156 8.211951 7.959615 12.727804 9.090935 31 C 4.526454 6.850058 6.606924 11.486450 7.762236 32 H 6.751981 7.919940 7.032509 8.868968 7.123459 33 H 5.723516 7.622178 7.212804 11.277792 8.073481 34 H 2.436186 4.184682 3.169494 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826330 2.738689 2.728250 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881281 4.631995 2.674342 3.407062 40 H 3.777509 4.032290 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761658 6.903005 42 H 7.638113 10.050432 9.625274 13.927485 10.614803 43 H 6.513100 8.771914 8.660999 13.621291 9.867022 44 H 3.381924 5.137861 5.005711 9.878823 6.125893 45 H 2.550381 3.917347 3.530029 8.124270 4.475607 46 H 2.764064 4.794659 4.184801 8.566124 5.079879 47 H 2.689893 4.481079 4.392494 9.426409 5.577316 48 H 3.434239 5.704171 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033773 9.075258 9.029449 7.920558 6.709406 27 C 8.700372 9.608572 9.363336 8.141110 7.055685 28 C 10.083185 10.991812 10.722638 9.478815 8.417625 29 C 10.843158 11.851450 11.708761 10.519759 9.377262 30 C 10.324445 11.432519 11.452550 10.358163 9.126905 31 C 8.970363 10.102093 10.183129 9.140832 7.877982 32 H 7.902002 8.349419 8.074912 7.306885 6.800041 33 H 9.095427 10.057630 10.110043 9.201436 8.145130 34 H 5.110575 6.003480 5.847817 4.729492 3.537610 35 H 6.800733 8.070152 8.398355 7.541224 6.166401 36 H 2.928707 4.249049 5.271934 5.285646 4.289514 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253185 9.046734 8.670195 7.395973 6.411855 42 H 11.920647 12.917986 12.746564 11.537080 10.416434 43 H 11.053944 12.214236 12.317443 11.269094 10.005228 44 H 7.092567 8.250083 8.560371 7.781445 6.545145 45 H 5.418971 6.519377 6.815960 6.094621 4.903527 46 H 6.435289 7.421496 7.300183 6.144104 4.914716 47 H 6.773063 7.928168 8.083021 7.119446 5.808721 48 H 7.826870 8.928788 8.928319 7.816190 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632352 5.619131 6.445075 7.211814 7.222877 33 H 3.133956 3.638455 4.047249 4.051566 3.593592 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207200 37 H 8.337186 9.144812 10.514353 11.160472 10.517363 38 H 10.054500 10.633250 12.018599 12.848768 12.383756 39 H 8.143531 8.179323 9.463123 10.596752 10.577014 40 H 5.888142 6.118069 7.457755 8.466639 8.308291 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428808 46 H 3.321165 3.652281 4.735101 5.441109 5.223926 47 H 4.005068 4.724222 5.637667 5.959450 5.405799 48 H 2.663181 3.187432 3.925587 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483075 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432177 4.992603 4.943487 0.000000 35 H 2.826885 7.117659 4.779480 3.483023 0.000000 36 H 7.847483 8.722836 8.547659 5.226740 5.203741 37 H 9.140222 8.363608 9.278212 5.640296 6.814239 38 H 11.037449 9.107750 10.902339 7.027933 8.939600 39 H 9.436738 7.355997 9.471103 5.015987 8.079453 40 H 7.118480 6.432103 7.550309 2.749107 5.623590 41 H 3.368667 5.273165 4.193621 3.168536 4.519165 42 H 3.389583 7.994745 4.818586 6.929466 6.058258 43 H 2.135477 8.013866 4.107963 6.553553 4.569801 44 H 2.800646 5.152355 2.688980 3.638212 2.564081 45 H 4.101927 4.590909 3.792124 2.551069 3.022429 46 H 4.247333 7.394410 6.229635 2.649469 3.061933 47 H 4.426932 8.580167 6.823555 3.884173 2.514479 48 H 3.065672 7.872797 5.720527 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306858 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300252 4.958166 4.303582 0.000000 40 H 4.761547 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808572 10.093138 7.332185 5.429189 42 H 11.086560 12.243685 13.920551 11.572745 9.485726 43 H 9.717748 11.163460 13.134136 11.540354 9.228543 44 H 6.028958 7.106453 9.059750 8.294966 6.099185 45 H 4.822904 5.523257 7.340171 6.664978 4.587918 46 H 5.806160 6.871092 8.446838 6.371391 4.035792 47 H 5.371786 6.958765 8.857344 7.538845 5.152521 48 H 6.700825 8.106801 9.918426 8.081791 5.696708 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491173 6.396892 6.059442 4.762527 4.399947 47 H 4.892509 6.874094 5.986095 4.910841 4.820452 48 H 3.549988 5.132955 4.547083 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916841305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3581. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3112 1482. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000063 -0.000000329 -0.000000346 2 9 0.000000147 0.000000419 0.000000233 3 9 0.000000424 0.000001050 0.000000290 4 8 0.000000134 0.000000227 -0.000000003 5 7 -0.000000085 0.000000086 0.000000667 6 7 -0.000000129 0.000000004 0.000000480 7 7 0.000000137 0.000000213 0.000001016 8 7 -0.000000054 -0.000000178 -0.000000314 9 7 -0.000000387 -0.000001085 -0.000000537 10 6 -0.000000113 0.000000110 0.000000802 11 6 -0.000000079 0.000000126 0.000000713 12 6 -0.000000025 0.000000056 0.000000300 13 6 0.000000009 0.000000269 0.000000013 14 6 0.000000078 0.000000114 -0.000000179 15 6 0.000000200 0.000000339 -0.000000374 16 6 0.000000015 -0.000000118 -0.000000191 17 6 -0.000000205 -0.000000534 -0.000000423 18 6 -0.000000102 -0.000000449 -0.000000405 19 6 -0.000000329 -0.000000974 -0.000000484 20 6 -0.000000162 -0.000000609 -0.000000396 21 6 -0.000000301 -0.000000854 -0.000000419 22 6 -0.000000319 -0.000001002 -0.000000471 23 6 -0.000000274 -0.000000861 -0.000000466 24 6 -0.000000154 -0.000000600 -0.000000367 25 6 -0.000000171 -0.000000431 -0.000000420 26 6 0.000000167 0.000000469 0.000000185 27 6 0.000000225 0.000000672 0.000000213 28 6 0.000000285 0.000000915 0.000000338 29 6 0.000000381 0.000000969 0.000000353 30 6 0.000000282 0.000000822 0.000000348 31 6 0.000000219 0.000000563 0.000000283 32 1 -0.000000158 -0.000000014 0.000000876 33 1 -0.000000002 0.000000400 0.000000735 34 1 0.000000007 -0.000000007 0.000000029 35 1 0.000000096 0.000000170 -0.000000107 36 1 -0.000000241 -0.000000720 -0.000000498 37 1 -0.000000337 -0.000000969 -0.000000426 38 1 -0.000000422 -0.000001185 -0.000000490 39 1 -0.000000145 -0.000000481 -0.000000433 40 1 -0.000000050 -0.000000261 -0.000000368 41 1 0.000000227 0.000000597 0.000000145 42 1 0.000000419 0.000001179 0.000000426 43 1 0.000000304 0.000000877 0.000000384 44 1 -0.000000031 0.000000090 0.000000385 45 1 -0.000000067 -0.000000153 0.000000227 46 1 0.000000191 0.000000308 -0.000000434 47 1 0.000000194 0.000000256 -0.000000567 48 1 0.000000262 0.000000512 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001185 RMS 0.000000451 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 0.000000025 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= -4.00D-11 DEPred=-1.48D-11 R= 2.71D+00 Trust test= 2.71D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00214 0.00312 0.00325 0.00395 0.00756 Eigenvalues --- 0.00955 0.01003 0.01193 0.01434 0.01648 Eigenvalues --- 0.01804 0.01899 0.02044 0.02075 0.02078 Eigenvalues --- 0.02139 0.02151 0.02174 0.02185 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02259 0.02264 0.02278 0.02294 0.02418 Eigenvalues --- 0.02425 0.02501 0.03153 0.04622 0.04723 Eigenvalues --- 0.04895 0.05034 0.05459 0.05552 0.05596 Eigenvalues --- 0.05733 0.05897 0.06047 0.06697 0.07377 Eigenvalues --- 0.07436 0.08480 0.08854 0.09771 0.12717 Eigenvalues --- 0.15057 0.15270 0.15799 0.15900 0.15940 Eigenvalues --- 0.15971 0.16001 0.16002 0.16008 0.16016 Eigenvalues --- 0.16027 0.16050 0.16150 0.16925 0.18367 Eigenvalues --- 0.19108 0.19573 0.20882 0.21675 0.22114 Eigenvalues --- 0.22226 0.22815 0.22996 0.23458 0.23830 Eigenvalues --- 0.24089 0.24506 0.24721 0.24932 0.24972 Eigenvalues --- 0.25054 0.25283 0.25744 0.25820 0.26813 Eigenvalues --- 0.27278 0.28249 0.29448 0.30232 0.30693 Eigenvalues --- 0.32731 0.33590 0.34439 0.34462 0.34539 Eigenvalues --- 0.34589 0.34702 0.34811 0.34846 0.35340 Eigenvalues --- 0.35420 0.35460 0.35471 0.35496 0.35501 Eigenvalues --- 0.35704 0.35904 0.35988 0.36569 0.37064 Eigenvalues --- 0.39510 0.40773 0.41492 0.41939 0.42433 Eigenvalues --- 0.42943 0.43881 0.45501 0.45934 0.46670 Eigenvalues --- 0.46786 0.46944 0.47044 0.47547 0.47737 Eigenvalues --- 0.48073 0.48361 0.49465 0.51091 0.51946 Eigenvalues --- 0.52658 0.53952 0.54344 0.56443 0.59593 Eigenvalues --- 0.63815 0.67992 1.26605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.20756058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13850703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 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D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 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=-5.382109D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.974688 6.690761 2 9 0 -2.005713 10.809892 2.800685 3 9 0 2.376877 9.376339 -0.045208 4 8 0 1.082201 8.429157 4.468246 5 7 0 1.113728 11.197462 5.094418 6 7 0 2.110727 10.925702 5.960581 7 7 0 2.709685 12.600555 4.564306 8 7 0 -0.487485 7.381431 6.489832 9 7 0 3.762029 4.214173 11.976208 10 6 0 3.041274 11.791807 5.602535 11 6 0 1.488473 12.192828 4.270738 12 6 0 -0.111224 10.433396 5.111894 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351088 8.339122 4.375556 15 6 0 -1.359643 7.114143 3.454090 16 6 0 -1.472872 7.892054 5.805473 17 6 0 -2.183147 7.278338 8.048180 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979140 4.695376 11.264641 20 6 0 0.124099 6.441116 8.680366 21 6 0 -0.114195 6.366082 10.060062 22 6 0 0.815950 5.792526 10.910347 23 6 0 2.015211 5.286095 10.390444 24 6 0 2.268743 5.363335 9.014991 25 6 0 1.329050 5.936224 8.173050 26 6 0 0.063082 9.648904 2.729764 27 6 0 1.179768 9.297353 1.971188 28 6 0 1.290964 9.730389 0.659121 29 6 0 0.322970 10.513902 0.051131 30 6 0 -0.795762 10.871925 0.795767 31 6 0 -0.904815 10.438427 2.106543 32 1 0 3.992242 11.844980 6.115390 33 1 0 0.847765 12.585371 3.493317 34 1 0 0.913497 7.994716 5.326202 35 1 0 -2.211901 8.970717 4.138449 36 1 0 -2.733203 7.070671 8.954773 37 1 0 -1.027608 6.774965 10.479587 38 1 0 0.624857 5.741232 11.976799 39 1 0 3.197458 4.972074 8.613626 40 1 0 1.520229 5.990352 7.107178 41 1 0 1.956269 8.687223 2.415415 42 1 0 0.444779 10.833870 -0.977528 43 1 0 -1.585664 11.482756 0.372736 44 1 0 -0.939442 11.086314 4.830997 45 1 0 -0.257530 10.108592 6.143624 46 1 0 -0.475120 6.499511 3.636287 47 1 0 -2.250849 6.507583 3.634410 48 1 0 -1.360423 7.421575 2.405473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907972 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436667 3.891315 5.597123 2.838415 0.000000 6 N 5.915078 5.190706 6.208128 3.085071 1.348369 7 N 7.622602 5.343389 5.635065 4.478671 2.190152 8 N 2.553890 5.260149 7.408844 2.765584 4.367283 9 N 9.343900 12.687023 13.156027 9.017597 10.155730 10 C 7.197946 5.855475 6.178422 4.053639 2.080111 11 C 6.593039 4.035207 5.229652 3.790684 1.345227 12 C 4.083238 3.012063 5.822690 2.419818 1.443817 13 C 4.030937 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875091 2.436718 3.842159 15 C 3.713291 3.808268 5.596803 2.953028 5.047943 16 C 1.735557 4.222138 7.159200 2.933438 4.256974 17 C 1.713547 6.327681 9.523568 4.980242 5.912159 18 C 2.541054 6.343760 8.777350 4.077289 5.328707 19 C 8.184604 11.570419 12.255073 7.983137 9.155792 20 C 3.980310 7.628430 9.477668 4.755232 6.038313 21 C 4.696554 8.719164 10.834370 6.079149 7.036167 22 C 6.070422 9.944966 11.632041 6.965872 7.945252 23 C 6.760363 10.211983 11.214443 6.769179 7.987792 24 C 6.292556 9.303416 9.909748 5.610708 7.123341 25 C 4.977692 7.983456 8.970624 4.472272 6.099587 26 C 5.258511 2.373359 3.623314 2.355569 3.015539 27 C 6.417900 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341879 4.030659 4.674994 29 C 7.831497 3.615303 2.349865 4.943025 5.150465 30 C 6.916898 2.342547 3.606890 4.793846 4.714925 31 C 5.596672 1.353438 4.065411 3.682803 3.684840 32 H 7.980653 6.930667 6.830561 4.780091 3.122100 33 H 6.782833 3.431384 5.015699 4.275460 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217359 35 H 2.840965 2.283569 6.222893 3.354574 4.114860 36 H 2.448668 7.237666 10.603239 6.044148 6.836054 37 H 4.420603 8.729425 11.363493 6.582087 7.289982 38 H 6.768007 10.807972 12.681176 7.988271 8.796397 39 H 7.118213 9.743889 9.749169 5.797406 7.448638 40 H 4.920741 7.362480 7.959609 3.619890 5.597360 41 H 6.556613 4.511258 2.589683 2.246042 3.766727 42 H 8.865274 4.503374 2.593573 5.987103 6.119495 43 H 7.356770 2.554236 4.507039 5.763260 5.446319 44 H 4.151776 2.309872 6.139981 3.358440 2.072981 45 H 3.489198 3.837083 6.765939 2.724385 2.041279 46 H 4.206823 4.649766 5.473887 2.615519 5.169267 47 H 3.464299 4.389197 6.571544 3.936617 5.953735 48 H 4.608588 3.471783 4.877945 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426360 6.416292 0.000000 9 N 9.162925 11.241669 7.628251 0.000000 10 C 1.320702 1.357182 5.717591 9.927927 0.000000 11 C 2.201903 1.320524 5.654938 11.322644 2.084633 12 C 2.428929 3.599160 3.369685 10.039901 3.467600 13 C 3.296759 4.404940 2.968398 10.008629 4.285968 14 C 4.602919 5.889424 2.476519 10.046347 5.720083 15 C 5.731836 6.920457 3.169831 10.357018 6.772327 16 C 4.697793 6.419055 1.303868 8.888699 5.968817 17 C 6.008218 8.025159 2.305287 7.756522 7.324422 18 C 5.221103 7.349925 1.377438 6.859216 6.524973 19 C 8.228253 10.366241 6.483146 1.162239 9.078691 20 C 5.608514 7.846394 2.461030 5.390397 6.827360 21 C 6.522741 8.777601 3.730525 4.829849 7.698378 22 C 7.247491 9.497775 4.874886 3.508082 8.313622 23 C 7.172027 9.376967 5.086128 2.591339 8.142553 24 C 6.347780 8.507666 4.248050 3.509883 7.318942 25 C 5.513703 7.703408 2.867341 4.832066 6.620204 26 C 4.032523 4.368329 4.425231 11.345274 4.659879 27 C 4.408339 4.469458 5.183496 11.515520 4.782696 28 C 5.496022 5.049861 6.532815 12.830091 5.634746 29 C 6.187669 5.515368 7.205975 13.918375 6.311917 30 C 5.926708 5.429383 6.685877 13.787725 6.218845 31 C 4.917778 4.876475 5.360281 12.567063 5.442905 32 H 2.099795 2.149816 6.334938 9.624521 1.081753 33 H 3.230629 2.148021 6.151665 12.269039 3.144841 34 H 3.229005 5.002053 1.921693 8.162672 4.361387 35 H 5.082050 6.130178 3.320910 10.942715 6.139864 36 H 6.876781 8.915204 3.348994 7.712113 8.177482 37 H 6.891964 9.104691 4.071569 5.633662 8.093833 38 H 8.079691 10.312219 5.833898 3.489092 9.114810 39 H 6.607974 8.650355 4.888180 3.492866 7.456529 40 H 5.101083 7.181629 2.519352 5.646940 6.183398 41 H 4.195575 4.527642 4.927261 10.708768 4.579673 42 H 7.135907 6.242027 8.279488 14.920583 7.138393 43 H 6.722918 6.104814 7.446189 14.699343 6.989625 44 H 3.256575 3.959820 4.084380 10.971973 4.115712 45 H 2.511934 4.184314 2.758650 9.215208 3.742739 46 H 5.628508 6.944562 2.986746 9.629667 6.651282 47 H 6.629795 7.911758 3.467924 10.535655 7.733246 48 H 6.080015 6.931679 4.176796 11.319272 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788020 2.542723 1.564091 0.000000 15 C 5.879772 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965394 2.519490 1.503118 2.479308 17 C 7.204309 4.782157 4.813016 3.912256 4.670201 18 C 6.661861 4.379523 4.266507 3.668016 4.343729 19 C 10.360915 8.962785 8.925030 8.915562 9.256358 20 C 7.374858 5.359820 5.279502 4.930517 5.474341 21 C 8.368738 6.405264 6.525924 6.142996 6.763844 22 C 9.246651 7.484609 7.592212 7.340619 7.878809 23 C 9.242901 7.673299 7.625208 7.538689 7.927446 24 C 8.352169 6.826707 6.592806 6.594152 6.866886 25 C 7.375537 5.627576 5.337014 5.232401 5.557440 26 C 3.298164 2.514032 1.523566 2.534569 2.995632 27 C 3.710391 3.580683 2.532167 3.620003 3.662515 28 C 4.375659 4.720968 3.806714 4.767384 4.656427 29 C 4.688525 5.079993 4.350247 5.121795 5.096045 30 C 4.363247 4.392022 3.848214 4.420222 4.637410 31 C 3.672804 3.108368 2.562049 3.123245 3.615746 32 H 3.129314 4.453988 5.212209 6.623386 7.622730 33 H 1.081194 2.858400 3.576229 4.862503 5.899875 34 H 4.366777 2.653892 1.922022 2.480058 3.073658 35 H 4.908387 2.738589 2.167764 1.093678 2.154428 36 H 8.123991 5.740245 5.872317 4.948580 5.669750 37 H 8.615898 6.560183 6.818623 6.309550 7.041512 38 H 10.087234 8.347762 8.555196 8.272381 8.857747 39 H 8.597709 7.282550 6.933632 7.070185 7.209468 40 H 6.820345 5.136481 4.617544 4.606837 4.785563 41 H 3.993785 3.820294 2.723205 3.860302 3.814275 42 H 5.520902 6.127853 5.434079 6.172877 6.060656 43 H 5.014871 5.072943 4.697424 5.095098 5.350758 44 H 2.726359 1.091399 2.187958 2.814950 4.224996 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055747 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026622 2.501583 3.716314 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451888 2.423444 25 C 4.157097 3.761966 2.484976 3.717585 1.401496 26 C 3.860786 6.241048 5.752082 10.290042 6.760421 27 C 4.869611 7.232942 6.550392 10.525407 7.367876 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983445 8.548522 12.909426 9.544152 30 C 5.868157 8.211954 7.959616 12.727802 9.090936 31 C 4.526455 6.850062 6.606926 11.486449 7.762237 32 H 6.751974 7.919932 7.032495 8.868935 7.123439 33 H 5.723517 7.622191 7.212805 11.277777 8.073478 34 H 2.436185 4.184682 3.169493 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826333 2.738685 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777508 4.032293 2.684770 4.592372 2.151113 41 H 4.887105 7.130761 6.272195 9.761655 6.903003 42 H 7.638113 10.050433 9.625274 13.927483 10.614803 43 H 6.513102 8.771918 8.661001 13.621290 9.867023 44 H 3.381930 5.137874 5.005718 9.878823 6.125898 45 H 2.550381 3.917355 3.530033 8.124269 4.475610 46 H 2.764064 4.794655 4.184802 8.566131 5.079882 47 H 2.689893 4.481073 4.392493 9.426415 5.577318 48 H 3.434239 5.704168 5.400073 10.234688 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033780 9.075263 9.029448 7.920551 6.709398 27 C 8.700377 9.608576 9.363334 8.141101 7.055676 28 C 10.083190 10.991816 10.722636 9.478806 8.417616 29 C 10.843164 11.851455 11.708759 10.519751 9.377254 30 C 10.324452 11.432525 11.452550 10.358156 9.126898 31 C 8.970370 10.102098 10.183128 9.140825 7.877975 32 H 7.901999 8.349410 8.074882 7.306836 6.799997 33 H 9.095441 10.057638 10.110031 9.201406 8.145102 34 H 5.110580 6.003485 5.847816 4.729485 3.537600 35 H 6.800735 8.070153 8.398355 7.541223 6.166399 36 H 2.928705 4.249048 5.271936 5.285649 4.289517 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253190 9.046738 8.670193 7.395964 6.411845 42 H 11.920653 12.917990 12.746562 11.537072 10.416426 43 H 11.053952 12.214242 12.317442 11.269088 10.005222 44 H 7.092583 8.250096 8.560372 7.781436 6.545135 45 H 5.418986 6.519389 6.815960 6.094610 4.903515 46 H 6.435289 7.421498 7.300189 6.144114 4.914726 47 H 6.773058 7.928166 8.083026 7.119457 5.808733 48 H 7.826870 8.928790 8.928323 7.816197 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632363 5.619148 6.445097 7.211835 7.222894 33 H 3.133940 3.638429 4.047223 4.051548 3.593585 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295015 8.309026 9.596138 10.023516 9.207203 37 H 8.337199 9.144823 10.514364 11.160484 10.517376 38 H 10.054509 10.633258 12.018606 12.848777 12.383765 39 H 8.143518 8.179309 9.463108 10.596738 10.577001 40 H 5.888127 6.118052 7.457739 8.466624 8.308277 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921158 4.976792 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652277 4.735097 5.441105 5.223923 47 H 4.005067 4.724220 5.637664 5.959448 5.405798 48 H 2.663180 3.187431 3.925585 4.235471 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483087 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992597 4.943471 0.000000 35 H 2.826887 7.117659 4.779484 3.483022 0.000000 36 H 7.847487 8.722829 8.547675 5.226740 5.203740 37 H 9.140235 8.363621 9.278244 5.640306 6.814243 38 H 11.037459 9.107752 10.902357 7.027940 8.939603 39 H 9.436726 7.355930 9.471057 5.015975 8.079451 40 H 7.118466 6.432042 7.550263 2.749086 5.623587 41 H 3.368667 5.273181 4.193592 3.168536 4.519165 42 H 3.389583 7.994769 4.818569 6.929466 6.058259 43 H 2.135477 8.013883 4.107963 6.553552 4.569803 44 H 2.800645 5.152354 2.688990 3.638213 2.564084 45 H 4.101926 4.590905 3.792128 2.551069 3.022425 46 H 4.247330 7.394411 6.229619 2.649473 3.061933 47 H 4.426931 8.580167 6.823549 3.884174 2.514479 48 H 3.065670 7.872803 5.720515 3.745646 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306850 0.000000 38 H 4.709205 2.457821 0.000000 39 H 6.300257 4.958166 4.303582 0.000000 40 H 4.761553 4.298864 4.957516 2.473736 0.000000 41 H 8.207777 8.808582 10.093145 7.332169 5.429170 42 H 11.086561 12.243697 13.920559 11.572732 9.485712 43 H 9.717752 11.163474 13.134145 11.540342 9.228531 44 H 6.028972 7.106481 9.059769 8.294948 6.099165 45 H 4.822912 5.523284 7.340188 6.664958 4.587893 46 H 5.806156 6.871089 8.446838 6.371404 4.035808 47 H 5.371778 6.958754 8.857338 7.538861 5.152541 48 H 6.700821 8.106799 9.918426 8.081801 5.696718 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976518 4.522263 0.000000 45 H 4.562975 7.192362 6.079097 1.773114 0.000000 46 H 3.491170 6.396888 6.059439 4.762530 4.399948 47 H 4.892506 6.874092 5.986095 4.910844 4.820450 48 H 3.549987 5.132953 4.547080 4.414828 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918784176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000008 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2636 485. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2451 1407. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000082 -0.000000311 -0.000000279 2 9 0.000000124 0.000000418 0.000000245 3 9 0.000000376 0.000001074 0.000000319 4 8 0.000000090 0.000000193 -0.000000071 5 7 -0.000000055 0.000000016 0.000000453 6 7 -0.000000112 -0.000000017 0.000000746 7 7 -0.000000154 0.000000200 0.000000951 8 7 -0.000000039 -0.000000217 -0.000000291 9 7 -0.000000421 -0.000001058 -0.000000561 10 6 -0.000000054 0.000000013 0.000000637 11 6 0.000000002 0.000000394 0.000000819 12 6 0.000000054 0.000000028 0.000000272 13 6 0.000000123 0.000000242 0.000000145 14 6 0.000000123 0.000000090 -0.000000176 15 6 0.000000168 0.000000316 -0.000000368 16 6 -0.000000031 -0.000000131 -0.000000281 17 6 -0.000000139 -0.000000518 -0.000000486 18 6 -0.000000179 -0.000000491 -0.000000213 19 6 -0.000000104 -0.000001136 -0.000000308 20 6 -0.000000192 -0.000000572 -0.000000396 21 6 -0.000000310 -0.000000816 -0.000000526 22 6 -0.000000455 -0.000000908 -0.000000438 23 6 -0.000000369 -0.000000803 -0.000000478 24 6 -0.000000216 -0.000000564 -0.000000633 25 6 -0.000000164 -0.000000468 -0.000000389 26 6 0.000000198 0.000000497 0.000000176 27 6 0.000000276 0.000000641 0.000000200 28 6 0.000000326 0.000000907 0.000000254 29 6 0.000000377 0.000000990 0.000000368 30 6 0.000000293 0.000000809 0.000000357 31 6 0.000000159 0.000000600 0.000000188 32 1 -0.000000145 -0.000000028 0.000000890 33 1 0.000000042 0.000000374 0.000000808 34 1 -0.000000000 0.000000020 0.000000032 35 1 0.000000086 0.000000190 -0.000000117 36 1 -0.000000200 -0.000000735 -0.000000500 37 1 -0.000000313 -0.000000937 -0.000000413 38 1 -0.000000398 -0.000001174 -0.000000443 39 1 -0.000000107 -0.000000534 -0.000000420 40 1 -0.000000053 -0.000000290 -0.000000368 41 1 0.000000219 0.000000608 0.000000167 42 1 0.000000430 0.000001171 0.000000437 43 1 0.000000298 0.000000869 0.000000398 44 1 -0.000000024 0.000000077 0.000000349 45 1 -0.000000128 -0.000000119 0.000000281 46 1 0.000000211 0.000000318 -0.000000428 47 1 0.000000201 0.000000260 -0.000000569 48 1 0.000000270 0.000000513 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001174 RMS 0.000000452 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 0.000000043 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= 3.77D-11 DEPred=-5.38D-12 R=-7.01D+00 Trust test=-7.01D+00 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00215 0.00304 0.00329 0.00423 0.00770 Eigenvalues --- 0.00964 0.01008 0.01174 0.01430 0.01647 Eigenvalues --- 0.01805 0.01899 0.02044 0.02075 0.02078 Eigenvalues --- 0.02139 0.02152 0.02174 0.02185 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02260 0.02264 0.02276 0.02293 0.02423 Eigenvalues --- 0.02429 0.02500 0.03154 0.04621 0.04718 Eigenvalues --- 0.04893 0.05036 0.05462 0.05562 0.05594 Eigenvalues --- 0.05770 0.05952 0.06043 0.06701 0.07358 Eigenvalues --- 0.07414 0.08477 0.08833 0.09769 0.12701 Eigenvalues --- 0.15035 0.15253 0.15828 0.15888 0.15937 Eigenvalues --- 0.15970 0.16001 0.16002 0.16008 0.16015 Eigenvalues --- 0.16027 0.16048 0.16149 0.16915 0.18430 Eigenvalues --- 0.19018 0.19513 0.20773 0.21696 0.22109 Eigenvalues --- 0.22273 0.22842 0.22995 0.23461 0.23828 Eigenvalues --- 0.24090 0.24485 0.24709 0.24928 0.24969 Eigenvalues --- 0.25057 0.25274 0.25737 0.25821 0.26808 Eigenvalues --- 0.27243 0.28288 0.29448 0.30242 0.30636 Eigenvalues --- 0.32742 0.33605 0.34435 0.34463 0.34539 Eigenvalues --- 0.34585 0.34703 0.34810 0.34834 0.35339 Eigenvalues --- 0.35420 0.35460 0.35475 0.35496 0.35501 Eigenvalues --- 0.35706 0.35902 0.35990 0.36558 0.37098 Eigenvalues --- 0.39521 0.40872 0.41515 0.42032 0.42419 Eigenvalues --- 0.42902 0.43888 0.45482 0.45669 0.46684 Eigenvalues --- 0.46750 0.46946 0.47034 0.47549 0.47730 Eigenvalues --- 0.48072 0.48360 0.49369 0.51029 0.51847 Eigenvalues --- 0.52623 0.53954 0.54334 0.56445 0.59557 Eigenvalues --- 0.63711 0.67987 1.26631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.41652963D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15388579D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 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2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 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0.00000 0.00000 3.14116 D85 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.213318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963369 7.974695 6.690761 2 9 0 -2.005712 10.809884 2.800685 3 9 0 2.376888 9.376352 -0.045203 4 8 0 1.082206 8.429155 4.468246 5 7 0 1.113721 11.197466 5.094416 6 7 0 2.110733 10.925702 5.960562 7 7 0 2.709657 12.600585 4.564308 8 7 0 -0.487483 7.381423 6.489830 9 7 0 3.762019 4.214156 11.976209 10 6 0 3.041267 11.791822 5.602518 11 6 0 1.488445 12.192850 4.270748 12 6 0 -0.111224 10.433391 5.111897 13 6 0 -0.056025 9.193826 4.178893 14 6 0 -1.351083 8.339115 4.375553 15 6 0 -1.359632 7.114135 3.454089 16 6 0 -1.472869 7.892049 5.805471 17 6 0 -2.183143 7.278346 8.048181 18 6 0 -0.863337 7.033939 7.768628 19 6 0 2.979132 4.695362 11.264642 20 6 0 0.124099 6.441113 8.680367 21 6 0 -0.114181 6.366113 10.060066 22 6 0 0.815962 5.792553 10.910352 23 6 0 2.015206 5.286085 10.390445 24 6 0 2.268724 5.363293 9.014987 25 6 0 1.329033 5.936186 8.173046 26 6 0 0.063087 9.648903 2.729765 27 6 0 1.179775 9.297358 1.971191 28 6 0 1.290972 9.730397 0.659125 29 6 0 0.322975 10.513907 0.051134 30 6 0 -0.795758 10.871925 0.795769 31 6 0 -0.904812 10.438424 2.106544 32 1 0 3.992242 11.844996 6.115362 33 1 0 0.847723 12.585400 3.493342 34 1 0 0.913502 7.994712 5.326201 35 1 0 -2.211897 8.970708 4.138444 36 1 0 -2.733198 7.070683 8.954777 37 1 0 -1.027579 6.775025 10.479593 38 1 0 0.624880 5.741285 11.976807 39 1 0 3.197425 4.972003 8.613619 40 1 0 1.520201 5.990290 7.107170 41 1 0 1.956277 8.687230 2.415418 42 1 0 0.444786 10.833877 -0.977524 43 1 0 -1.585662 11.482753 0.372738 44 1 0 -0.939448 11.086304 4.831002 45 1 0 -0.257527 10.108585 6.143626 46 1 0 -0.475109 6.499506 3.636290 47 1 0 -2.250838 6.507574 3.634406 48 1 0 -1.360410 7.421567 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907963 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436657 3.891309 5.597118 2.838420 0.000000 6 N 5.915078 5.190699 6.208103 3.085065 1.348369 7 N 7.622591 5.343377 5.635069 4.478689 2.190152 8 N 2.553891 5.260148 7.408847 2.765586 4.367290 9 N 9.343900 12.687025 13.156033 9.017601 10.155746 10 C 7.197944 5.855465 6.178402 4.053644 2.080111 11 C 6.593023 4.035197 5.229668 3.790704 1.345227 12 C 4.083226 3.012064 5.822689 2.419819 1.443817 13 C 4.030932 2.883121 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713298 3.808270 5.596807 2.953026 5.047944 16 C 1.735558 4.222135 7.159202 2.933439 4.256975 17 C 1.713547 6.327674 9.523570 4.980241 5.912152 18 C 2.541054 6.343756 8.777352 4.077290 5.328708 19 C 8.184603 11.570420 12.255079 7.983141 9.155807 20 C 3.980310 7.628428 9.477671 4.755233 6.038318 21 C 4.696555 8.719152 10.834363 6.079140 7.036149 22 C 6.070422 9.944956 11.632037 6.965866 7.945241 23 C 6.760362 10.211983 11.214448 6.769181 7.987804 24 C 6.292555 9.303425 9.909762 5.610721 7.123376 25 C 4.977690 7.983465 8.970638 4.472288 6.099621 26 C 5.258508 2.373359 3.623314 2.355569 3.015535 27 C 6.417899 3.622585 2.346308 2.645483 3.656407 28 C 7.586999 4.076726 1.341878 4.030659 4.674989 29 C 7.831495 3.615303 2.349865 4.943025 5.150459 30 C 6.916893 2.342547 3.606890 4.793846 4.714918 31 C 5.596666 1.353438 4.065411 3.682803 3.684834 32 H 7.980654 6.930656 6.830530 4.780092 3.122100 33 H 6.782810 3.431373 5.015738 4.275487 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217366 35 H 2.840964 2.283567 6.222892 3.354573 4.114859 36 H 2.448669 7.237659 10.603241 6.044147 6.836045 37 H 4.420604 8.729402 11.363478 6.582069 7.289944 38 H 6.768008 10.807957 12.681166 7.988259 8.796373 39 H 7.118211 9.743906 9.749193 5.797428 7.448691 40 H 4.920738 7.362498 7.959634 3.619921 5.597418 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865272 4.503374 2.593573 5.987103 6.119487 43 H 7.356764 2.554236 4.507039 5.763260 5.446311 44 H 4.151756 2.309873 6.139983 3.358440 2.072980 45 H 3.489188 3.837086 6.765937 2.724384 2.041280 46 H 4.206830 4.649768 5.473894 2.615516 5.169269 47 H 3.464312 4.389197 6.571548 3.936615 5.953736 48 H 4.608595 3.471787 4.877948 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426372 6.416307 0.000000 9 N 9.162947 11.241705 7.628251 0.000000 10 C 1.320702 1.357182 5.717606 9.927962 0.000000 11 C 2.201903 1.320524 5.654949 11.322668 2.084632 12 C 2.428930 3.599160 3.369685 10.039904 3.467600 13 C 3.296753 4.404945 2.968398 10.008631 4.285967 14 C 4.602918 5.889428 2.476519 10.046346 5.720085 15 C 5.731831 6.920464 3.169828 10.357013 6.772327 16 C 4.697799 6.419059 1.303868 8.888699 5.968823 17 C 6.008222 8.025153 2.305287 7.756521 7.324424 18 C 5.221113 7.349932 1.377438 6.859215 6.524984 19 C 8.228275 10.366274 6.483145 1.162239 9.078725 20 C 5.608528 7.846409 2.461030 5.390397 6.827379 21 C 6.522732 8.777588 3.730523 4.829850 7.698370 22 C 7.247487 9.497771 4.874883 3.508083 8.313622 23 C 7.172047 9.376995 5.086127 2.591339 8.142582 24 C 6.347824 8.507723 4.248052 3.509883 7.318999 25 C 5.513747 7.703461 2.867343 4.832066 6.620259 26 C 4.032508 4.368329 4.425232 11.345277 4.659868 27 C 4.408319 4.469463 5.183498 11.515525 4.782681 28 C 5.495999 5.049861 6.532817 12.830096 5.634727 29 C 6.187649 5.515361 7.205977 13.918379 6.311897 30 C 5.926691 5.429372 6.685878 13.787728 6.218827 31 C 4.917765 4.876467 5.360282 12.567065 5.442891 32 H 2.099795 2.149816 6.334955 9.624565 1.081753 33 H 3.230629 2.148021 6.151674 12.269061 3.144841 34 H 3.229006 5.002071 1.921696 8.162675 4.361396 35 H 5.082052 6.130176 3.320911 10.942716 6.139864 36 H 6.876784 8.915195 3.348994 7.712111 8.177483 37 H 6.891934 9.104651 4.071564 5.633663 8.093801 38 H 8.079674 10.312198 5.833895 3.489092 9.114795 39 H 6.608036 8.650439 4.888183 3.492866 7.456611 40 H 5.101150 7.181710 2.519357 5.646941 6.183478 41 H 4.195553 4.527654 4.927264 10.708773 4.579661 42 H 7.135885 6.242018 8.279489 14.920588 7.138370 43 H 6.722903 6.104799 7.446188 14.699345 6.989607 44 H 3.256579 3.959815 4.084376 10.971973 4.115712 45 H 2.511941 4.184314 2.758650 9.215208 3.742743 46 H 5.628502 6.944574 2.986741 9.629659 6.651283 47 H 6.629794 7.911764 3.467921 10.535649 7.733248 48 H 6.080006 6.931684 4.176793 11.319266 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374607 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879780 3.914627 2.559267 1.532888 0.000000 16 C 5.442577 2.965391 2.519489 1.503118 2.479308 17 C 7.204298 4.782146 4.813012 3.912257 4.670206 18 C 6.661862 4.379517 4.266505 3.668016 4.343730 19 C 10.360937 8.962787 8.925031 8.915562 9.256353 20 C 7.374866 5.359817 5.279501 4.930516 5.474340 21 C 8.368720 6.405243 6.525913 6.142992 6.763847 22 C 9.246641 7.484593 7.592203 7.340617 7.878809 23 C 9.242920 7.673300 7.625209 7.538688 7.927442 24 C 8.352214 6.826724 6.592817 6.594154 6.866877 25 C 7.375580 5.627595 5.337027 5.232403 5.557430 26 C 3.298172 2.514032 1.523567 2.534569 2.995634 27 C 3.710406 3.580682 2.532167 3.620004 3.662518 28 C 4.375671 4.720967 3.806715 4.767385 4.656431 29 C 4.688530 5.079993 4.350247 5.121796 5.096049 30 C 4.363245 4.392022 3.848214 4.420222 4.637413 31 C 3.672801 3.108368 2.562049 3.123245 3.615749 32 H 3.129313 4.453988 5.212205 6.623387 7.622728 33 H 1.081194 2.858398 3.576243 4.862507 5.899889 34 H 4.366795 2.653892 1.922023 2.480058 3.073655 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123976 5.740233 5.872313 4.948580 5.669756 37 H 8.615855 6.560146 6.818602 6.309543 7.041517 38 H 10.087209 8.347737 8.555182 8.272377 8.857750 39 H 8.597777 7.282581 6.933651 7.070189 7.209455 40 H 6.820415 5.136518 4.617568 4.606841 4.785548 41 H 3.993806 3.820293 2.723205 3.860304 3.814278 42 H 5.520905 6.127853 5.434079 6.172878 6.060660 43 H 5.014863 5.072943 4.697425 5.095098 5.350761 44 H 2.726351 1.091399 2.187957 2.814946 4.224993 45 H 3.301553 1.091499 2.176595 2.730013 4.173126 46 H 6.055762 4.217260 2.780182 2.167488 1.092404 47 H 6.834437 4.708818 3.511356 2.171037 1.093014 48 H 5.861772 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451889 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752082 10.290044 6.760421 27 C 4.869612 7.232941 6.550393 10.525411 7.367878 28 C 6.123987 8.525267 7.902972 11.860794 8.747645 29 C 6.573552 8.983443 8.548522 12.909430 9.544153 30 C 5.868156 8.211950 7.959615 12.727805 9.090935 31 C 4.526453 6.850057 6.606924 11.486450 7.762236 32 H 6.751982 7.919941 7.032511 8.868976 7.123463 33 H 5.723516 7.622173 7.212802 11.277796 8.073482 34 H 2.436187 4.184682 3.169494 7.100536 3.779848 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826328 2.738690 2.728249 4.582034 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592373 2.151113 41 H 4.887107 7.130763 6.272197 9.761660 6.903007 42 H 7.638113 10.050431 9.625274 13.927487 10.614804 43 H 6.513100 8.771913 8.660999 13.621292 9.867022 44 H 3.381922 5.137856 5.005707 9.878822 6.125891 45 H 2.550381 3.917344 3.530027 8.124269 4.475605 46 H 2.764064 4.794660 4.184801 8.566124 5.079879 47 H 2.689894 4.481081 4.392495 9.426410 5.577317 48 H 3.434239 5.704173 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788677 2.410461 1.385673 0.000000 26 C 8.033770 9.075255 9.029450 7.920562 6.709411 27 C 8.700369 9.608570 9.363338 8.141114 7.055690 28 C 10.083182 10.991810 10.722640 9.478820 8.417629 29 C 10.843156 11.851448 11.708762 10.519763 9.377266 30 C 10.324441 11.432517 11.452551 10.358167 9.126908 31 C 8.970359 10.102090 10.183129 9.140836 7.877985 32 H 7.901997 8.349416 8.074919 7.306902 6.800057 33 H 9.095419 10.057624 10.110046 9.201447 8.145141 34 H 5.110572 6.003479 5.847818 4.729496 3.537615 35 H 6.800731 8.070151 8.398355 7.541225 6.166403 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253183 9.046733 8.670197 7.395978 6.411860 42 H 11.920644 12.917984 12.746565 11.537084 10.416438 43 H 11.053940 12.214233 12.317443 11.269097 10.005231 44 H 7.092558 8.250076 8.560369 7.781449 6.545149 45 H 5.418962 6.519370 6.815958 6.094625 4.903532 46 H 6.435291 7.421497 7.300183 6.144102 4.914714 47 H 6.773067 7.928171 8.083021 7.119443 5.808719 48 H 7.826871 8.928789 8.928319 7.816189 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632349 5.619127 6.445069 7.211808 7.222872 33 H 3.133961 3.638464 4.047258 4.051572 3.593595 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995286 5.051053 4.097993 36 H 7.295012 8.309026 9.596138 10.023514 9.207199 37 H 8.337180 9.144807 10.514347 11.160466 10.517356 38 H 10.054496 10.633246 12.018595 12.848764 12.383751 39 H 8.143538 8.179331 9.463131 10.596759 10.577021 40 H 5.888150 6.118078 7.457763 8.466647 8.308298 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976794 4.043477 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321167 3.652283 4.735104 5.441111 5.223928 47 H 4.005068 4.724223 5.637668 5.959451 5.405800 48 H 2.663182 3.187433 3.925588 4.235475 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483071 0.000000 33 H 3.099047 4.160671 0.000000 34 H 4.432177 4.992605 4.943492 0.000000 35 H 2.826885 7.117660 4.779480 3.483024 0.000000 36 H 7.847482 8.722837 8.547652 5.226740 5.203740 37 H 9.140215 8.363595 9.278196 5.640291 6.814236 38 H 11.037444 9.107741 10.902327 7.027930 8.939599 39 H 9.436744 7.356022 9.471121 5.015994 8.079456 40 H 7.118487 6.432127 7.550328 2.749117 5.623592 41 H 3.368667 5.273161 4.193631 3.168536 4.519165 42 H 3.389583 7.994738 4.818592 6.929466 6.058258 43 H 2.135477 8.013861 4.107964 6.553552 4.569801 44 H 2.800646 5.152355 2.688978 3.638212 2.564080 45 H 4.101927 4.590910 3.792122 2.551069 3.022430 46 H 4.247334 7.394410 6.229641 2.649469 3.061933 47 H 4.426932 8.580167 6.823558 3.884173 2.514478 48 H 3.065674 7.872795 5.720532 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306863 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300249 4.958166 4.303582 0.000000 40 H 4.761544 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808567 10.093135 7.332193 5.429198 42 H 11.086560 12.243679 13.920547 11.572753 9.485733 43 H 9.717746 11.163453 13.134130 11.540360 9.228549 44 H 6.028953 7.106439 9.059740 8.294974 6.099195 45 H 4.822900 5.523243 7.340160 6.664986 4.587929 46 H 5.806162 6.871094 8.446840 6.371388 4.035787 47 H 5.371789 6.958771 8.857348 7.538840 5.152515 48 H 6.700827 8.106803 9.918428 8.081790 5.696705 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976520 4.522265 0.000000 45 H 4.562972 7.192362 6.079098 1.773114 0.000000 46 H 3.491176 6.396894 6.059443 4.762527 4.399947 47 H 4.892510 6.874095 5.986096 4.910840 4.820452 48 H 3.549988 5.132957 4.547084 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916227885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2817 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3112 1482. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000047 -0.000000322 -0.000000340 2 9 0.000000177 0.000000409 0.000000218 3 9 0.000000416 0.000001053 0.000000287 4 8 0.000000158 0.000000268 -0.000000106 5 7 -0.000000027 0.000000143 0.000000582 6 7 -0.000000175 0.000000059 0.000000581 7 7 0.000000044 0.000000267 0.000000897 8 7 -0.000000077 -0.000000178 -0.000000293 9 7 -0.000000391 -0.000001083 -0.000000539 10 6 -0.000000086 -0.000000024 0.000000836 11 6 -0.000000108 0.000000113 0.000000762 12 6 0.000000004 0.000000028 0.000000264 13 6 0.000000032 0.000000326 0.000000020 14 6 0.000000093 0.000000045 -0.000000194 15 6 0.000000206 0.000000343 -0.000000358 16 6 -0.000000046 -0.000000106 -0.000000196 17 6 -0.000000167 -0.000000533 -0.000000443 18 6 -0.000000067 -0.000000470 -0.000000361 19 6 -0.000000365 -0.000000952 -0.000000521 20 6 -0.000000155 -0.000000599 -0.000000447 21 6 -0.000000276 -0.000000861 -0.000000448 22 6 -0.000000251 -0.000001034 -0.000000489 23 6 -0.000000297 -0.000000846 -0.000000471 24 6 -0.000000189 -0.000000588 -0.000000330 25 6 -0.000000188 -0.000000433 -0.000000369 26 6 0.000000178 0.000000445 0.000000185 27 6 0.000000239 0.000000659 0.000000221 28 6 0.000000286 0.000000912 0.000000325 29 6 0.000000404 0.000000970 0.000000342 30 6 0.000000266 0.000000824 0.000000371 31 6 0.000000146 0.000000593 0.000000275 32 1 -0.000000125 -0.000000002 0.000000885 33 1 0.000000036 0.000000389 0.000000774 34 1 -0.000000021 -0.000000059 0.000000136 35 1 0.000000099 0.000000184 -0.000000107 36 1 -0.000000255 -0.000000730 -0.000000488 37 1 -0.000000354 -0.000000967 -0.000000416 38 1 -0.000000419 -0.000001190 -0.000000505 39 1 -0.000000156 -0.000000472 -0.000000420 40 1 -0.000000042 -0.000000262 -0.000000371 41 1 0.000000218 0.000000601 0.000000149 42 1 0.000000421 0.000001178 0.000000428 43 1 0.000000307 0.000000875 0.000000382 44 1 -0.000000028 0.000000091 0.000000393 45 1 -0.000000060 -0.000000152 0.000000229 46 1 0.000000191 0.000000317 -0.000000437 47 1 0.000000189 0.000000251 -0.000000570 48 1 0.000000263 0.000000520 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001190 RMS 0.000000452 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 0.000000033 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= -2.32D-11 DEPred=-1.21D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00211 0.00312 0.00328 0.00399 0.00760 Eigenvalues --- 0.00957 0.01003 0.01182 0.01435 0.01648 Eigenvalues --- 0.01805 0.01899 0.02044 0.02076 0.02078 Eigenvalues --- 0.02139 0.02152 0.02174 0.02185 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02260 0.02264 0.02278 0.02293 0.02422 Eigenvalues --- 0.02427 0.02500 0.03154 0.04618 0.04723 Eigenvalues --- 0.04901 0.05034 0.05469 0.05553 0.05596 Eigenvalues --- 0.05716 0.05893 0.06050 0.06695 0.07360 Eigenvalues --- 0.07436 0.08481 0.08845 0.09768 0.12711 Eigenvalues --- 0.15059 0.15279 0.15776 0.15904 0.15946 Eigenvalues --- 0.15972 0.16001 0.16002 0.16008 0.16016 Eigenvalues --- 0.16026 0.16050 0.16153 0.16933 0.18407 Eigenvalues --- 0.19124 0.19538 0.20851 0.21695 0.22114 Eigenvalues --- 0.22225 0.22809 0.22994 0.23457 0.23830 Eigenvalues --- 0.24091 0.24494 0.24719 0.24930 0.24974 Eigenvalues --- 0.25056 0.25282 0.25742 0.25840 0.26817 Eigenvalues --- 0.27259 0.28288 0.29451 0.30260 0.30669 Eigenvalues --- 0.32735 0.33612 0.34438 0.34461 0.34539 Eigenvalues --- 0.34596 0.34701 0.34812 0.34850 0.35340 Eigenvalues --- 0.35420 0.35460 0.35476 0.35496 0.35501 Eigenvalues --- 0.35707 0.35901 0.35990 0.36570 0.37086 Eigenvalues --- 0.39505 0.40829 0.41533 0.41995 0.42418 Eigenvalues --- 0.42941 0.43914 0.45503 0.45800 0.46660 Eigenvalues --- 0.46782 0.46945 0.47067 0.47561 0.47757 Eigenvalues --- 0.48072 0.48365 0.49520 0.51131 0.51917 Eigenvalues --- 0.52668 0.53950 0.54321 0.56448 0.59575 Eigenvalues --- 0.63718 0.67979 1.26612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.97771298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10820288D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 -0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 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-0.00421 D11 -3.13638 0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00001 -0.00001 -1.57247 D15 2.56493 -0.00000 0.00000 -0.00002 -0.00002 2.56492 D16 0.52386 -0.00000 0.00000 -0.00002 -0.00002 0.52384 D17 1.52625 -0.00000 0.00000 -0.00002 -0.00002 1.52623 D18 -0.61955 -0.00000 0.00000 -0.00002 -0.00002 -0.61957 D19 -2.66063 -0.00000 0.00000 -0.00002 -0.00002 -2.66065 D20 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 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0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.064714D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974690 6.690761 2 9 0 -2.005713 10.809890 2.800685 3 9 0 2.376879 9.376342 -0.045207 4 8 0 1.082202 8.429157 4.468246 5 7 0 1.113726 11.197463 5.094418 6 7 0 2.110727 10.925703 5.960579 7 7 0 2.709680 12.600560 4.564306 8 7 0 -0.487485 7.381429 6.489831 9 7 0 3.762028 4.214170 11.976208 10 6 0 3.041272 11.791810 5.602533 11 6 0 1.488468 12.192831 4.270739 12 6 0 -0.111224 10.433395 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351087 8.339121 4.375555 15 6 0 -1.359641 7.114141 3.454090 16 6 0 -1.472872 7.892053 5.805473 17 6 0 -2.183146 7.278340 8.048180 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979139 4.695374 11.264641 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114193 6.366088 10.060063 22 6 0 0.815952 5.792531 10.910347 23 6 0 2.015211 5.286093 10.390444 24 6 0 2.268740 5.363328 9.014990 25 6 0 1.329047 5.936217 8.173049 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179769 9.297354 1.971189 28 6 0 1.290966 9.730390 0.659122 29 6 0 0.322971 10.513903 0.051132 30 6 0 -0.795761 10.871925 0.795767 31 6 0 -0.904815 10.438427 2.106543 32 1 0 3.992241 11.844984 6.115387 33 1 0 0.847759 12.585375 3.493320 34 1 0 0.913497 7.994715 5.326202 35 1 0 -2.211900 8.970716 4.138448 36 1 0 -2.733202 7.070674 8.954774 37 1 0 -1.027602 6.774975 10.479588 38 1 0 0.624861 5.741241 11.976800 39 1 0 3.197452 4.972061 8.613624 40 1 0 1.520224 5.990341 7.107176 41 1 0 1.956270 8.687225 2.415416 42 1 0 0.444781 10.833871 -0.977527 43 1 0 -1.585664 11.482755 0.372736 44 1 0 -0.939444 11.086313 4.830998 45 1 0 -0.257529 10.108591 6.143624 46 1 0 -0.475118 6.499510 3.636288 47 1 0 -2.250847 6.507581 3.634409 48 1 0 -1.360421 7.421574 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436664 3.891314 5.597122 2.838415 0.000000 6 N 5.915077 5.190705 6.208125 3.085071 1.348369 7 N 7.622599 5.343388 5.635064 4.478673 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367284 9 N 9.343900 12.687024 13.156028 9.017598 10.155733 10 C 7.197945 5.855474 6.178419 4.053640 2.080111 11 C 6.593035 4.035206 5.229653 3.790686 1.345227 12 C 4.083235 3.012064 5.822690 2.419818 1.443817 13 C 4.030936 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875091 2.436718 3.842159 15 C 3.713293 3.808268 5.596804 2.953028 5.047943 16 C 1.735557 4.222137 7.159200 2.933438 4.256974 17 C 1.713547 6.327680 9.523568 4.980242 5.912157 18 C 2.541054 6.343760 8.777350 4.077289 5.328707 19 C 8.184604 11.570420 12.255074 7.983138 9.155795 20 C 3.980310 7.628430 9.477668 4.755232 6.038313 21 C 4.696554 8.719162 10.834368 6.079147 7.036164 22 C 6.070422 9.944964 11.632040 6.965871 7.945250 23 C 6.760363 10.211983 11.214444 6.769179 7.987794 24 C 6.292556 9.303418 9.909750 5.610710 7.123347 25 C 4.977692 7.983458 8.970626 4.472275 6.099593 26 C 5.258510 2.373359 3.623314 2.355569 3.015539 27 C 6.417900 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341879 4.030659 4.674993 29 C 7.831497 3.615303 2.349865 4.943025 5.150464 30 C 6.916897 2.342547 3.606890 4.793846 4.714924 31 C 5.596670 1.353438 4.065411 3.682803 3.684839 32 H 7.980652 6.930665 6.830557 4.780092 3.122100 33 H 6.782829 3.431383 5.015703 4.275464 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217360 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237665 10.603240 6.044148 6.836051 37 H 4.420603 8.729421 11.363490 6.582084 7.289975 38 H 6.768008 10.807970 12.681174 7.988269 8.796393 39 H 7.118213 9.743893 9.749173 5.797410 7.448648 40 H 4.920741 7.362483 7.959613 3.619895 5.597371 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865274 4.503374 2.593573 5.987103 6.119494 43 H 7.356769 2.554236 4.507039 5.763260 5.446318 44 H 4.151771 2.309873 6.139981 3.358440 2.072981 45 H 3.489195 3.837084 6.765939 2.724385 2.041279 46 H 4.206825 4.649766 5.473888 2.615518 5.169267 47 H 3.464302 4.389197 6.571545 3.936617 5.953736 48 H 4.608589 3.471784 4.877946 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426362 6.416294 0.000000 9 N 9.162928 11.241675 7.628251 0.000000 10 C 1.320702 1.357182 5.717594 9.927932 0.000000 11 C 2.201903 1.320524 5.654940 11.322648 2.084633 12 C 2.428929 3.599160 3.369685 10.039902 3.467600 13 C 3.296759 4.404940 2.968398 10.008630 4.285968 14 C 4.602919 5.889425 2.476519 10.046347 5.720083 15 C 5.731835 6.920458 3.169830 10.357017 6.772327 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008217 8.025157 2.305287 7.756522 7.324421 18 C 5.221104 7.349926 1.377438 6.859216 6.524974 19 C 8.228257 10.366246 6.483146 1.162239 9.078697 20 C 5.608516 7.846396 2.461030 5.390397 6.827363 21 C 6.522739 8.777598 3.730525 4.829850 7.698375 22 C 7.247489 9.497773 4.874885 3.508083 8.313621 23 C 7.172031 9.376971 5.086128 2.591339 8.142557 24 C 6.347788 8.507675 4.248051 3.509883 7.318952 25 C 5.513711 7.703417 2.867341 4.832066 6.620214 26 C 4.032521 4.368329 4.425231 11.345274 4.659877 27 C 4.408337 4.469458 5.183496 11.515521 4.782694 28 C 5.496019 5.049860 6.532815 12.830092 5.634743 29 C 6.187667 5.515367 7.205975 13.918376 6.311914 30 C 5.926706 5.429381 6.685878 13.787726 6.218843 31 C 4.917776 4.876474 5.360281 12.567063 5.442903 32 H 2.099795 2.149816 6.334941 9.624528 1.081753 33 H 3.230629 2.148021 6.151667 12.269043 3.144841 34 H 3.229006 5.002055 1.921693 8.162673 4.361388 35 H 5.082051 6.130178 3.320910 10.942715 6.139864 36 H 6.876780 8.915201 3.348994 7.712113 8.177481 37 H 6.891958 9.104684 4.071568 5.633662 8.093827 38 H 8.079688 10.312215 5.833897 3.489092 9.114807 39 H 6.607986 8.650369 4.888181 3.492866 7.456543 40 H 5.101096 7.181642 2.519353 5.646940 6.183412 41 H 4.195572 4.527643 4.927261 10.708769 4.579672 42 H 7.135904 6.242025 8.279488 14.920584 7.138389 43 H 6.722916 6.104812 7.446189 14.699343 6.989622 44 H 3.256576 3.959820 4.084379 10.971973 4.115712 45 H 2.511934 4.184314 2.758650 9.215208 3.742739 46 H 5.628508 6.944563 2.986745 9.629665 6.651282 47 H 6.629795 7.911759 3.467923 10.535654 7.733247 48 H 6.080014 6.931680 4.176795 11.319271 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204306 4.782155 4.813015 3.912256 4.670202 18 C 6.661861 4.379522 4.266506 3.668016 4.343729 19 C 10.360918 8.962785 8.925030 8.915562 9.256357 20 C 7.374859 5.359819 5.279502 4.930517 5.474341 21 C 8.368735 6.405261 6.525922 6.142995 6.763845 22 C 9.246649 7.484606 7.592210 7.340619 7.878809 23 C 9.242904 7.673300 7.625208 7.538689 7.927445 24 C 8.352177 6.826710 6.592809 6.594153 6.866884 25 C 7.375544 5.627580 5.337017 5.232401 5.557438 26 C 3.298165 2.514032 1.523566 2.534569 2.995632 27 C 3.710392 3.580683 2.532167 3.620003 3.662515 28 C 4.375659 4.720968 3.806714 4.767384 4.656428 29 C 4.688525 5.079993 4.350247 5.121795 5.096046 30 C 4.363247 4.392022 3.848214 4.420222 4.637411 31 C 3.672803 3.108368 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212208 6.623387 7.622730 33 H 1.081194 2.858399 3.576230 4.862503 5.899877 34 H 4.366780 2.653892 1.922023 2.480058 3.073657 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123988 5.740243 5.872316 4.948580 5.669752 37 H 8.615891 6.560176 6.818619 6.309549 7.041513 38 H 10.087230 8.347758 8.555193 8.272380 8.857747 39 H 8.597721 7.282556 6.933636 7.070186 7.209466 40 H 6.820357 5.136488 4.617548 4.606837 4.785560 41 H 3.993787 3.820294 2.723205 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060657 43 H 5.014870 5.072943 4.697424 5.095098 5.350758 44 H 2.726358 1.091399 2.187958 2.814950 4.224995 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550392 10.525408 7.367876 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959616 12.727803 9.090936 31 C 4.526454 6.850061 6.606926 11.486449 7.762236 32 H 6.751975 7.919932 7.032497 8.868941 7.123442 33 H 5.723517 7.622188 7.212805 11.277780 8.073478 34 H 2.436185 4.184681 3.169493 7.100534 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032293 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761656 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513101 8.771917 8.661001 13.621291 9.867023 44 H 3.381929 5.137870 5.005716 9.878823 6.125897 45 H 2.550381 3.917352 3.530032 8.124269 4.475609 46 H 2.764064 4.794656 4.184802 8.566129 5.079882 47 H 2.689893 4.481074 4.392493 9.426414 5.577317 48 H 3.434239 5.704169 5.400073 10.234687 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033778 9.075261 9.029448 7.920553 6.709400 27 C 8.700376 9.608575 9.363335 8.141103 7.055678 28 C 10.083188 10.991815 10.722637 9.478809 8.417618 29 C 10.843163 11.851453 11.708759 10.519753 9.377256 30 C 10.324450 11.432523 11.452550 10.358158 9.126900 31 C 8.970368 10.102097 10.183129 9.140827 7.877977 32 H 7.901998 8.349410 8.074888 7.306848 6.800007 33 H 9.095438 10.057636 10.110033 9.201413 8.145108 34 H 5.110578 6.003483 5.847816 4.729487 3.537603 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928705 4.249049 5.271935 5.285649 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253189 9.046737 8.670193 7.395966 6.411848 42 H 11.920651 12.917989 12.746563 11.537074 10.416428 43 H 11.053950 12.214240 12.317442 11.269089 10.005223 44 H 7.092579 8.250092 8.560372 7.781439 6.545138 45 H 5.418982 6.519385 6.815960 6.094612 4.903518 46 H 6.435290 7.421497 7.300188 6.144112 4.914724 47 H 6.773059 7.928167 8.083025 7.119455 5.808730 48 H 7.826870 8.928789 8.928322 7.816196 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632361 5.619145 6.445093 7.211832 7.222891 33 H 3.133942 3.638433 4.047227 4.051550 3.593585 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023516 9.207202 37 H 8.337196 9.144820 10.514361 11.160480 10.517372 38 H 10.054506 10.633255 12.018604 12.848774 12.383762 39 H 8.143522 8.179313 9.463112 10.596742 10.577005 40 H 5.888131 6.118057 7.457743 8.466628 8.308281 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976793 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652278 4.735098 5.441106 5.223924 47 H 4.005067 4.724221 5.637665 5.959448 5.405799 48 H 2.663180 3.187432 3.925586 4.235472 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483085 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992599 4.943473 0.000000 35 H 2.826886 7.117659 4.779483 3.483023 0.000000 36 H 7.847486 8.722829 8.547671 5.226739 5.203740 37 H 9.140232 8.363615 9.278236 5.640303 6.814242 38 H 11.037456 9.107749 10.902352 7.027938 8.939602 39 H 9.436729 7.355947 9.471068 5.015978 8.079452 40 H 7.118470 6.432057 7.550274 2.749092 5.623588 41 H 3.368667 5.273178 4.193596 3.168536 4.519165 42 H 3.389583 7.994764 4.818571 6.929466 6.058259 43 H 2.135477 8.013880 4.107963 6.553552 4.569803 44 H 2.800645 5.152354 2.688989 3.638212 2.564083 45 H 4.101926 4.590905 3.792128 2.551069 3.022426 46 H 4.247331 7.394411 6.229622 2.649472 3.061933 47 H 4.426932 8.580167 6.823550 3.884174 2.514479 48 H 3.065671 7.872802 5.720517 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306852 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761552 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808579 10.093143 7.332173 5.429175 42 H 11.086561 12.243694 13.920557 11.572735 9.485715 43 H 9.717751 11.163471 13.134143 11.540345 9.228534 44 H 6.028968 7.106473 9.059764 8.294953 6.099171 45 H 4.822910 5.523277 7.340183 6.664963 4.587900 46 H 5.806158 6.871090 8.446838 6.371401 4.035804 47 H 5.371780 6.958757 8.857339 7.538857 5.152536 48 H 6.700822 8.106800 9.918426 8.081799 5.696715 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976518 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491171 6.396889 6.059440 4.762529 4.399948 47 H 4.892507 6.874093 5.986095 4.910844 4.820451 48 H 3.549988 5.132953 4.547081 4.414828 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918601125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000013 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2576. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3010 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2576. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2792 367. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 -0.000000331 -0.000000266 2 9 0.000000118 0.000000418 0.000000251 3 9 0.000000358 0.000001077 0.000000332 4 8 0.000000099 0.000000193 -0.000000072 5 7 -0.000000174 0.000000021 0.000000374 6 7 -0.000000008 -0.000000051 0.000000846 7 7 -0.000000241 0.000000128 0.000000979 8 7 0.000000046 -0.000000219 -0.000000340 9 7 -0.000000366 -0.000001092 -0.000000511 10 6 -0.000000040 0.000000077 0.000000577 11 6 0.000000164 0.000000485 0.000000817 12 6 0.000000014 -0.000000024 0.000000261 13 6 0.000000141 0.000000227 0.000000171 14 6 0.000000130 0.000000092 -0.000000165 15 6 0.000000170 0.000000315 -0.000000366 16 6 -0.000000137 -0.000000092 -0.000000328 17 6 -0.000000186 -0.000000504 -0.000000502 18 6 -0.000000264 -0.000000492 -0.000000141 19 6 -0.000000428 -0.000000938 -0.000000602 20 6 -0.000000184 -0.000000572 -0.000000387 21 6 -0.000000293 -0.000000837 -0.000000424 22 6 -0.000000254 -0.000000998 -0.000000507 23 6 -0.000000264 -0.000000865 -0.000000379 24 6 -0.000000229 -0.000000592 -0.000000399 25 6 -0.000000065 -0.000000519 -0.000000384 26 6 0.000000189 0.000000503 0.000000185 27 6 0.000000304 0.000000632 0.000000175 28 6 0.000000329 0.000000914 0.000000232 29 6 0.000000368 0.000000985 0.000000384 30 6 0.000000316 0.000000802 0.000000342 31 6 0.000000137 0.000000629 0.000000168 32 1 -0.000000173 -0.000000038 0.000000883 33 1 0.000000031 0.000000360 0.000000810 34 1 -0.000000000 0.000000022 0.000000027 35 1 0.000000084 0.000000190 -0.000000117 36 1 -0.000000186 -0.000000736 -0.000000509 37 1 -0.000000326 -0.000000925 -0.000000426 38 1 -0.000000418 -0.000001159 -0.000000493 39 1 -0.000000153 -0.000000507 -0.000000432 40 1 -0.000000064 -0.000000278 -0.000000403 41 1 0.000000221 0.000000604 0.000000175 42 1 0.000000430 0.000001168 0.000000445 43 1 0.000000301 0.000000867 0.000000403 44 1 -0.000000031 0.000000090 0.000000342 45 1 -0.000000128 -0.000000126 0.000000308 46 1 0.000000215 0.000000316 -0.000000427 47 1 0.000000200 0.000000263 -0.000000567 48 1 0.000000270 0.000000515 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001168 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000043 Search for a local minimum. Step number 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= 6.18D-11 DEPred=-8.06D-12 R=-7.67D+00 Trust test=-7.67D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00214 0.00302 0.00330 0.00423 0.00774 Eigenvalues --- 0.00964 0.01011 0.01161 0.01431 0.01647 Eigenvalues --- 0.01805 0.01899 0.02044 0.02075 0.02078 Eigenvalues --- 0.02139 0.02153 0.02174 0.02185 0.02194 Eigenvalues --- 0.02205 0.02210 0.02220 0.02235 0.02242 Eigenvalues --- 0.02261 0.02264 0.02276 0.02293 0.02423 Eigenvalues --- 0.02434 0.02500 0.03156 0.04621 0.04717 Eigenvalues --- 0.04894 0.05034 0.05470 0.05563 0.05595 Eigenvalues --- 0.05755 0.05985 0.06045 0.06699 0.07359 Eigenvalues --- 0.07418 0.08478 0.08822 0.09771 0.12695 Eigenvalues --- 0.15058 0.15275 0.15803 0.15896 0.15935 Eigenvalues --- 0.15969 0.16001 0.16002 0.16008 0.16017 Eigenvalues --- 0.16028 0.16049 0.16150 0.16923 0.18501 Eigenvalues --- 0.19020 0.19496 0.20769 0.21734 0.22110 Eigenvalues --- 0.22307 0.22839 0.22993 0.23459 0.23828 Eigenvalues --- 0.24092 0.24504 0.24709 0.24927 0.24977 Eigenvalues --- 0.25058 0.25276 0.25732 0.25830 0.26811 Eigenvalues --- 0.27238 0.28317 0.29453 0.30259 0.30626 Eigenvalues --- 0.32729 0.33631 0.34443 0.34465 0.34538 Eigenvalues --- 0.34592 0.34706 0.34812 0.34847 0.35341 Eigenvalues --- 0.35420 0.35460 0.35476 0.35498 0.35501 Eigenvalues --- 0.35708 0.35899 0.35992 0.36579 0.37077 Eigenvalues --- 0.39512 0.40804 0.41501 0.41958 0.42426 Eigenvalues --- 0.42881 0.43914 0.45477 0.45787 0.46672 Eigenvalues --- 0.46797 0.46968 0.47020 0.47568 0.47739 Eigenvalues --- 0.48073 0.48369 0.49360 0.51123 0.51841 Eigenvalues --- 0.52682 0.53952 0.54330 0.56470 0.59554 Eigenvalues --- 0.63563 0.67966 1.26590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.22037812D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14329334D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.138043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963369 7.974695 6.690761 2 9 0 -2.005712 10.809884 2.800685 3 9 0 2.376889 9.376353 -0.045202 4 8 0 1.082206 8.429154 4.468246 5 7 0 1.113720 11.197467 5.094416 6 7 0 2.110734 10.925703 5.960560 7 7 0 2.709653 12.600589 4.564307 8 7 0 -0.487483 7.381422 6.489830 9 7 0 3.762018 4.214154 11.976209 10 6 0 3.041266 11.791825 5.602516 11 6 0 1.488441 12.192853 4.270748 12 6 0 -0.111224 10.433390 5.111897 13 6 0 -0.056024 9.193825 4.178893 14 6 0 -1.351082 8.339114 4.375553 15 6 0 -1.359630 7.114134 3.454089 16 6 0 -1.472869 7.892048 5.805471 17 6 0 -2.183143 7.278347 8.048182 18 6 0 -0.863337 7.033939 7.768628 19 6 0 2.979131 4.695361 11.264642 20 6 0 0.124099 6.441113 8.680367 21 6 0 -0.114179 6.366117 10.060067 22 6 0 0.815964 5.792557 10.910352 23 6 0 2.015205 5.286084 10.390445 24 6 0 2.268721 5.363287 9.014987 25 6 0 1.329031 5.936181 8.173045 26 6 0 0.063087 9.648903 2.729765 27 6 0 1.179776 9.297358 1.971191 28 6 0 1.290973 9.730397 0.659125 29 6 0 0.322976 10.513907 0.051135 30 6 0 -0.795757 10.871925 0.795770 31 6 0 -0.904812 10.438424 2.106544 32 1 0 3.992241 11.845001 6.115359 33 1 0 0.847718 12.585402 3.493344 34 1 0 0.913502 7.994712 5.326201 35 1 0 -2.211896 8.970707 4.138443 36 1 0 -2.733198 7.070685 8.954777 37 1 0 -1.027575 6.775034 10.479594 38 1 0 0.624884 5.741292 11.976808 39 1 0 3.197421 4.971993 8.613618 40 1 0 1.520197 5.990281 7.107169 41 1 0 1.956278 8.687231 2.415418 42 1 0 0.444787 10.833878 -0.977523 43 1 0 -1.585661 11.482754 0.372738 44 1 0 -0.939449 11.086302 4.831003 45 1 0 -0.257525 10.108584 6.143627 46 1 0 -0.475108 6.499505 3.636290 47 1 0 -2.250836 6.507573 3.634405 48 1 0 -1.360408 7.421566 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907962 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436656 3.891308 5.597117 2.838421 0.000000 6 N 5.915079 5.190698 6.208100 3.085065 1.348369 7 N 7.622589 5.343374 5.635069 4.478691 2.190152 8 N 2.553891 5.260148 7.408847 2.765587 4.367291 9 N 9.343899 12.687025 13.156033 9.017601 10.155748 10 C 7.197944 5.855463 6.178399 4.053645 2.080111 11 C 6.593021 4.035194 5.229669 3.790707 1.345227 12 C 4.083224 3.012064 5.822689 2.419819 1.443817 13 C 4.030932 2.883121 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713299 3.808270 5.596807 2.953025 5.047944 16 C 1.735557 4.222135 7.159202 2.933439 4.256975 17 C 1.713547 6.327673 9.523570 4.980241 5.912152 18 C 2.541053 6.343756 8.777352 4.077290 5.328709 19 C 8.184603 11.570420 12.255079 7.983141 9.155809 20 C 3.980310 7.628428 9.477671 4.755233 6.038319 21 C 4.696555 8.719150 10.834363 6.079139 7.036147 22 C 6.070423 9.944955 11.632036 6.965865 7.945240 23 C 6.760362 10.211983 11.214448 6.769182 7.987806 24 C 6.292554 9.303426 9.909764 5.610723 7.123381 25 C 4.977690 7.983467 8.970640 4.472290 6.099627 26 C 5.258507 2.373360 3.623314 2.355569 3.015534 27 C 6.417899 3.622586 2.346308 2.645483 3.656406 28 C 7.586998 4.076726 1.341878 4.030659 4.674988 29 C 7.831494 3.615303 2.349865 4.943025 5.150457 30 C 6.916893 2.342547 3.606890 4.793846 4.714916 31 C 5.596665 1.353438 4.065411 3.682803 3.684833 32 H 7.980655 6.930654 6.830526 4.780093 3.122100 33 H 6.782807 3.431370 5.015742 4.275490 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217367 35 H 2.840964 2.283567 6.222892 3.354573 4.114859 36 H 2.448669 7.237658 10.603241 6.044147 6.836044 37 H 4.420604 8.729399 11.363476 6.582067 7.289939 38 H 6.768009 10.807955 12.681164 7.988258 8.796370 39 H 7.118211 9.743908 9.749196 5.797431 7.448699 40 H 4.920738 7.362500 7.959637 3.619925 5.597427 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865271 4.503374 2.593573 5.987103 6.119486 43 H 7.356763 2.554236 4.507039 5.763260 5.446309 44 H 4.151752 2.309873 6.139984 3.358440 2.072980 45 H 3.489187 3.837087 6.765937 2.724384 2.041280 46 H 4.206831 4.649769 5.473895 2.615516 5.169270 47 H 3.464313 4.389197 6.571549 3.936615 5.953736 48 H 4.608596 3.471788 4.877948 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426374 6.416309 0.000000 9 N 9.162950 11.241710 7.628250 0.000000 10 C 1.320702 1.357182 5.717609 9.927968 0.000000 11 C 2.201904 1.320524 5.654950 11.322672 2.084632 12 C 2.428930 3.599160 3.369685 10.039904 3.467600 13 C 3.296753 4.404946 2.968399 10.008631 4.285967 14 C 4.602919 5.889428 2.476519 10.046346 5.720085 15 C 5.731831 6.920465 3.169827 10.357012 6.772327 16 C 4.697800 6.419060 1.303868 8.888698 5.968824 17 C 6.008223 8.025153 2.305287 7.756521 7.324426 18 C 5.221115 7.349934 1.377438 6.859215 6.524987 19 C 8.228278 10.366279 6.483145 1.162239 9.078730 20 C 5.608531 7.846412 2.461030 5.390396 6.827382 21 C 6.522731 8.777587 3.730522 4.829850 7.698370 22 C 7.247487 9.497771 4.874883 3.508082 8.313623 23 C 7.172051 9.377000 5.086127 2.591339 8.142588 24 C 6.347831 8.507732 4.248052 3.509883 7.319008 25 C 5.513754 7.703469 2.867343 4.832066 6.620267 26 C 4.032506 4.368329 4.425233 11.345277 4.659866 27 C 4.408316 4.469463 5.183499 11.515525 4.782680 28 C 5.495996 5.049861 6.532817 12.830097 5.634724 29 C 6.187646 5.515359 7.205977 13.918380 6.311894 30 C 5.926689 5.429369 6.685878 13.787728 6.218824 31 C 4.917763 4.876464 5.360282 12.567065 5.442889 32 H 2.099795 2.149816 6.334958 9.624572 1.081753 33 H 3.230629 2.148021 6.151675 12.269064 3.144841 34 H 3.229007 5.002074 1.921696 8.162675 4.361399 35 H 5.082052 6.130175 3.320911 10.942715 6.139864 36 H 6.876785 8.915194 3.348994 7.712110 8.177484 37 H 6.891931 9.104647 4.071564 5.633663 8.093798 38 H 8.079673 10.312196 5.833894 3.489092 9.114793 39 H 6.608046 8.650451 4.888184 3.492865 7.456623 40 H 5.101161 7.181722 2.519357 5.646940 6.183490 41 H 4.195551 4.527656 4.927264 10.708773 4.579661 42 H 7.135882 6.242016 8.279489 14.920588 7.138367 43 H 6.722901 6.104795 7.446188 14.699345 6.989603 44 H 3.256579 3.959815 4.084375 10.971972 4.115712 45 H 2.511941 4.184314 2.758650 9.215207 3.742743 46 H 5.628502 6.944576 2.986740 9.629658 6.651284 47 H 6.629794 7.911764 3.467921 10.535648 7.733248 48 H 6.080005 6.931684 4.176793 11.319265 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374608 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879781 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965390 2.519489 1.503118 2.479308 17 C 7.204297 4.782145 4.813012 3.912257 4.670206 18 C 6.661863 4.379516 4.266505 3.668016 4.343730 19 C 10.360940 8.962787 8.925031 8.915561 9.256352 20 C 7.374868 5.359816 5.279501 4.930516 5.474339 21 C 8.368718 6.405240 6.525912 6.142992 6.763847 22 C 9.246640 7.484590 7.592202 7.340616 7.878810 23 C 9.242923 7.673300 7.625209 7.538688 7.927441 24 C 8.352221 6.826726 6.592819 6.594154 6.866876 25 C 7.375586 5.627597 5.337028 5.232403 5.557429 26 C 3.298172 2.514032 1.523567 2.534569 2.995634 27 C 3.710407 3.580682 2.532167 3.620004 3.662518 28 C 4.375671 4.720967 3.806715 4.767385 4.656431 29 C 4.688529 5.079993 4.350247 5.121796 5.096049 30 C 4.363243 4.392022 3.848214 4.420222 4.637414 31 C 3.672800 3.108368 2.562050 3.123245 3.615749 32 H 3.129313 4.453988 5.212205 6.623388 7.622728 33 H 1.081194 2.858398 3.576244 4.862507 5.899890 34 H 4.366798 2.653892 1.922023 2.480058 3.073655 35 H 4.908383 2.738590 2.167764 1.093678 2.154428 36 H 8.123974 5.740231 5.872312 4.948581 5.669757 37 H 8.615850 6.560141 6.818600 6.309543 7.041518 38 H 10.087206 8.347733 8.555180 8.272376 8.857750 39 H 8.597787 7.282585 6.933654 7.070190 7.209454 40 H 6.820424 5.136523 4.617572 4.606842 4.785546 41 H 3.993808 3.820293 2.723205 3.860304 3.814278 42 H 5.520904 6.127853 5.434079 6.172878 6.060660 43 H 5.014861 5.072943 4.697425 5.095098 5.350761 44 H 2.726351 1.091399 2.187957 2.814945 4.224993 45 H 3.301552 1.091499 2.176595 2.730014 4.173126 46 H 6.055763 4.217260 2.780182 2.167488 1.092404 47 H 6.834437 4.708817 3.511356 2.171037 1.093014 48 H 5.861773 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026625 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860785 6.241045 5.752081 10.290044 6.760421 27 C 4.869612 7.232941 6.550394 10.525411 7.367878 28 C 6.123987 8.525267 7.902972 11.860795 8.747645 29 C 6.573552 8.983443 8.548522 12.909430 9.544153 30 C 5.868156 8.211950 7.959614 12.727805 9.090935 31 C 4.526453 6.850056 6.606923 11.486450 7.762235 32 H 6.751984 7.919943 7.032514 8.868983 7.123468 33 H 5.723515 7.622171 7.212802 11.277799 8.073482 34 H 2.436187 4.184683 3.169494 7.100536 3.779848 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603661 2.938675 37 H 4.826328 2.738691 2.728249 4.582033 2.162193 38 H 6.863798 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032288 2.684769 4.592372 2.151113 41 H 4.887108 7.130763 6.272198 9.761660 6.903007 42 H 7.638113 10.050431 9.625274 13.927487 10.614804 43 H 6.513100 8.771912 8.660998 13.621292 9.867021 44 H 3.381920 5.137853 5.005705 9.878821 6.125889 45 H 2.550380 3.917342 3.530026 8.124268 4.475604 46 H 2.764064 4.794660 4.184801 8.566122 5.079879 47 H 2.689894 4.481082 4.392495 9.426409 5.577317 48 H 3.434239 5.704173 5.400073 10.234681 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033768 9.075254 9.029450 7.920564 6.709412 27 C 8.700368 9.608569 9.363338 8.141116 7.055691 28 C 10.083181 10.991809 10.722640 9.478822 8.417631 29 C 10.843154 11.851447 11.708762 10.519765 9.377268 30 C 10.324440 11.432515 11.452551 10.358168 9.126910 31 C 8.970358 10.102088 10.183129 9.140837 7.877987 32 H 7.901998 8.349418 8.074925 7.306913 6.800067 33 H 9.095417 10.057622 10.110048 9.201453 8.145146 34 H 5.110571 6.003478 5.847818 4.729498 3.537617 35 H 6.800731 8.070150 8.398355 7.541226 6.166403 36 H 2.928710 4.249051 5.271933 5.285643 4.289511 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253182 9.046732 8.670197 7.395980 6.411863 42 H 11.920643 12.917983 12.746565 11.537086 10.416440 43 H 11.053939 12.214231 12.317443 11.269099 10.005233 44 H 7.092554 8.250073 8.560368 7.781451 6.545150 45 H 5.418958 6.519367 6.815957 6.094626 4.903534 46 H 6.435291 7.421497 7.300182 6.144100 4.914712 47 H 6.773068 7.928172 8.083020 7.119442 5.808717 48 H 7.826871 8.928789 8.928318 7.816188 6.534857 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632347 5.619125 6.445066 7.211804 7.222869 33 H 3.133963 3.638467 4.047261 4.051574 3.593594 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295011 8.309026 9.596138 10.023514 9.207198 37 H 8.337177 9.144804 10.514345 11.160463 10.517353 38 H 10.054494 10.633244 12.018593 12.848762 12.383749 39 H 8.143541 8.179334 9.463134 10.596762 10.577023 40 H 5.888154 6.118081 7.457767 8.466650 8.308301 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736128 3.983712 4.921161 4.976795 4.043478 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321167 3.652284 4.735105 5.441112 5.223929 47 H 4.005068 4.724223 5.637668 5.959451 5.405800 48 H 2.663182 3.187433 3.925588 4.235476 3.849019 31 32 33 34 35 31 C 0.000000 32 H 6.483068 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432177 4.992607 4.943494 0.000000 35 H 2.826885 7.117660 4.779478 3.483024 0.000000 36 H 7.847481 8.722839 8.547650 5.226740 5.203740 37 H 9.140212 8.363592 9.278190 5.640289 6.814235 38 H 11.037442 9.107741 10.902324 7.027928 8.939598 39 H 9.436747 7.356036 9.471130 5.015996 8.079456 40 H 7.118490 6.432141 7.550337 2.749121 5.623593 41 H 3.368667 5.273160 4.193635 3.168536 4.519165 42 H 3.389583 7.994734 4.818594 6.929466 6.058257 43 H 2.135477 8.013857 4.107962 6.553552 4.569801 44 H 2.800647 5.152355 2.688977 3.638211 2.564080 45 H 4.101928 4.590910 3.792122 2.551068 3.022431 46 H 4.247335 7.394411 6.229643 2.649468 3.061933 47 H 4.426933 8.580168 6.823558 3.884172 2.514478 48 H 3.065674 7.872794 5.720533 3.745641 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306865 0.000000 38 H 4.709211 2.457822 0.000000 39 H 6.300249 4.958166 4.303582 0.000000 40 H 4.761543 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808565 10.093134 7.332196 5.429202 42 H 11.086559 12.243676 13.920545 11.572756 9.485736 43 H 9.717746 11.163451 13.134128 11.540363 9.228552 44 H 6.028949 7.106433 9.059735 8.294977 6.099199 45 H 4.822898 5.523237 7.340156 6.664989 4.587933 46 H 5.806162 6.871095 8.446840 6.371385 4.035784 47 H 5.371790 6.958773 8.857350 7.538837 5.152511 48 H 6.700827 8.106803 9.918428 8.081788 5.696703 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976521 4.522266 0.000000 45 H 4.562972 7.192362 6.079099 1.773114 0.000000 46 H 3.491176 6.396895 6.059444 4.762527 4.399947 47 H 4.892510 6.874095 5.986096 4.910840 4.820453 48 H 3.549987 5.132957 4.547085 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307194 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916019692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3276. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3276. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2208 1157. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000064 -0.000000316 -0.000000328 2 9 0.000000182 0.000000409 0.000000217 3 9 0.000000423 0.000001053 0.000000278 4 8 0.000000165 0.000000272 -0.000000131 5 7 -0.000000022 0.000000111 0.000000608 6 7 -0.000000200 0.000000120 0.000000557 7 7 0.000000103 0.000000297 0.000000894 8 7 -0.000000107 -0.000000162 -0.000000313 9 7 -0.000000407 -0.000001073 -0.000000552 10 6 -0.000000097 -0.000000080 0.000000851 11 6 -0.000000171 0.000000070 0.000000789 12 6 0.000000050 0.000000033 0.000000258 13 6 0.000000026 0.000000369 0.000000013 14 6 0.000000098 0.000000028 -0.000000195 15 6 0.000000202 0.000000340 -0.000000355 16 6 -0.000000008 -0.000000140 -0.000000151 17 6 -0.000000167 -0.000000527 -0.000000459 18 6 -0.000000044 -0.000000476 -0.000000373 19 6 -0.000000284 -0.000001002 -0.000000453 20 6 -0.000000157 -0.000000593 -0.000000452 21 6 -0.000000302 -0.000000850 -0.000000465 22 6 -0.000000296 -0.000001012 -0.000000481 23 6 -0.000000295 -0.000000850 -0.000000451 24 6 -0.000000199 -0.000000573 -0.000000402 25 6 -0.000000192 -0.000000425 -0.000000396 26 6 0.000000188 0.000000437 0.000000165 27 6 0.000000220 0.000000663 0.000000238 28 6 0.000000277 0.000000908 0.000000336 29 6 0.000000416 0.000000972 0.000000331 30 6 0.000000256 0.000000824 0.000000383 31 6 0.000000156 0.000000577 0.000000282 32 1 -0.000000118 0.000000004 0.000000885 33 1 0.000000027 0.000000404 0.000000754 34 1 -0.000000031 -0.000000071 0.000000167 35 1 0.000000104 0.000000187 -0.000000109 36 1 -0.000000258 -0.000000735 -0.000000474 37 1 -0.000000354 -0.000000970 -0.000000420 38 1 -0.000000425 -0.000001193 -0.000000490 39 1 -0.000000143 -0.000000473 -0.000000424 40 1 -0.000000045 -0.000000261 -0.000000356 41 1 0.000000213 0.000000607 0.000000147 42 1 0.000000422 0.000001179 0.000000423 43 1 0.000000302 0.000000879 0.000000379 44 1 -0.000000026 0.000000090 0.000000394 45 1 -0.000000058 -0.000000142 0.000000214 46 1 0.000000188 0.000000322 -0.000000438 47 1 0.000000189 0.000000248 -0.000000573 48 1 0.000000264 0.000000518 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001193 RMS 0.000000453 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 0.000000039 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= -5.55D-11 DEPred=-1.14D-11 R= 4.87D+00 Trust test= 4.87D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00210 0.00313 0.00330 0.00398 0.00764 Eigenvalues --- 0.00957 0.01005 0.01170 0.01439 0.01648 Eigenvalues --- 0.01805 0.01899 0.02044 0.02076 0.02078 Eigenvalues --- 0.02139 0.02152 0.02174 0.02185 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02261 0.02265 0.02278 0.02293 0.02423 Eigenvalues --- 0.02430 0.02500 0.03155 0.04617 0.04726 Eigenvalues --- 0.04903 0.05032 0.05475 0.05553 0.05597 Eigenvalues --- 0.05701 0.05901 0.06051 0.06692 0.07357 Eigenvalues --- 0.07436 0.08484 0.08840 0.09770 0.12710 Eigenvalues --- 0.15075 0.15303 0.15753 0.15911 0.15940 Eigenvalues --- 0.15970 0.16001 0.16002 0.16008 0.16018 Eigenvalues --- 0.16027 0.16051 0.16156 0.16942 0.18463 Eigenvalues --- 0.19150 0.19521 0.20858 0.21729 0.22118 Eigenvalues --- 0.22231 0.22810 0.22996 0.23459 0.23834 Eigenvalues --- 0.24095 0.24509 0.24720 0.24929 0.24986 Eigenvalues --- 0.25056 0.25293 0.25739 0.25847 0.26831 Eigenvalues --- 0.27258 0.28309 0.29454 0.30264 0.30667 Eigenvalues --- 0.32712 0.33627 0.34445 0.34463 0.34539 Eigenvalues --- 0.34604 0.34702 0.34812 0.34872 0.35341 Eigenvalues --- 0.35420 0.35459 0.35474 0.35497 0.35502 Eigenvalues --- 0.35709 0.35901 0.35991 0.36599 0.37058 Eigenvalues --- 0.39494 0.40749 0.41524 0.41963 0.42428 Eigenvalues --- 0.42936 0.43928 0.45499 0.45889 0.46652 Eigenvalues --- 0.46809 0.46950 0.47036 0.47575 0.47763 Eigenvalues --- 0.48074 0.48380 0.49510 0.51204 0.51937 Eigenvalues --- 0.52677 0.53942 0.54320 0.56471 0.59591 Eigenvalues --- 0.63630 0.67985 1.26575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.61742590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09660842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 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2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 -0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.026270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974691 6.690762 2 9 0 -2.005713 10.809890 2.800684 3 9 0 2.376880 9.376342 -0.045206 4 8 0 1.082202 8.429157 4.468246 5 7 0 1.113726 11.197463 5.094418 6 7 0 2.110726 10.925704 5.960579 7 7 0 2.709679 12.600560 4.564307 8 7 0 -0.487485 7.381429 6.489831 9 7 0 3.762027 4.214169 11.976207 10 6 0 3.041271 11.791811 5.602533 11 6 0 1.488468 12.192831 4.270739 12 6 0 -0.111225 10.433395 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351087 8.339120 4.375555 15 6 0 -1.359640 7.114141 3.454090 16 6 0 -1.472872 7.892053 5.805473 17 6 0 -2.183146 7.278342 8.048181 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979139 4.695373 11.264640 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114192 6.366089 10.060063 22 6 0 0.815953 5.792532 10.910347 23 6 0 2.015210 5.286092 10.390444 24 6 0 2.268739 5.363325 9.014990 25 6 0 1.329046 5.936216 8.173048 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297354 1.971189 28 6 0 1.290966 9.730391 0.659122 29 6 0 0.322971 10.513902 0.051132 30 6 0 -0.795761 10.871925 0.795767 31 6 0 -0.904815 10.438426 2.106543 32 1 0 3.992240 11.844986 6.115388 33 1 0 0.847758 12.585374 3.493320 34 1 0 0.913497 7.994715 5.326202 35 1 0 -2.211900 8.970715 4.138448 36 1 0 -2.733202 7.070676 8.954775 37 1 0 -1.027601 6.774978 10.479588 38 1 0 0.624863 5.741244 11.976800 39 1 0 3.197450 4.972057 8.613623 40 1 0 1.520223 5.990338 7.107176 41 1 0 1.956271 8.687225 2.415416 42 1 0 0.444781 10.833871 -0.977527 43 1 0 -1.585664 11.482755 0.372736 44 1 0 -0.939444 11.086312 4.830998 45 1 0 -0.257530 10.108590 6.143624 46 1 0 -0.475118 6.499510 3.636288 47 1 0 -2.250846 6.507581 3.634409 48 1 0 -1.360420 7.421573 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436663 3.891314 5.597122 2.838415 0.000000 6 N 5.915075 5.190705 6.208125 3.085071 1.348369 7 N 7.622598 5.343387 5.635064 4.478673 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367284 9 N 9.343900 12.687024 13.156027 9.017598 10.155734 10 C 7.197943 5.855474 6.178420 4.053640 2.080111 11 C 6.593034 4.035205 5.229653 3.790686 1.345227 12 C 4.083233 3.012064 5.822690 2.419818 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875091 2.436718 3.842159 15 C 3.713293 3.808268 5.596804 2.953028 5.047943 16 C 1.735557 4.222137 7.159200 2.933438 4.256973 17 C 1.713547 6.327679 9.523568 4.980241 5.912156 18 C 2.541054 6.343759 8.777350 4.077289 5.328707 19 C 8.184604 11.570420 12.255073 7.983138 9.155796 20 C 3.980310 7.628430 9.477668 4.755232 6.038314 21 C 4.696554 8.719162 10.834368 6.079147 7.036163 22 C 6.070422 9.944964 11.632040 6.965871 7.945249 23 C 6.760363 10.211983 11.214443 6.769179 7.987795 24 C 6.292556 9.303418 9.909750 5.610711 7.123349 25 C 4.977692 7.983458 8.970626 4.472276 6.099595 26 C 5.258510 2.373359 3.623314 2.355569 3.015539 27 C 6.417899 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341879 4.030659 4.674993 29 C 7.831496 3.615303 2.349865 4.943025 5.150464 30 C 6.916897 2.342547 3.606890 4.793846 4.714924 31 C 5.596670 1.353438 4.065411 3.682803 3.684839 32 H 7.980650 6.930665 6.830557 4.780092 3.122100 33 H 6.782828 3.431382 5.015702 4.275463 2.135545 34 H 4.110054 4.777576 5.736062 0.976365 3.217360 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237664 10.603239 6.044147 6.836050 37 H 4.420603 8.729420 11.363489 6.582083 7.289974 38 H 6.768008 10.807969 12.681173 7.988268 8.796392 39 H 7.118213 9.743893 9.749174 5.797411 7.448651 40 H 4.920741 7.362484 7.959614 3.619897 5.597374 41 H 6.556613 4.511258 2.589683 2.246042 3.766727 42 H 8.865273 4.503374 2.593573 5.987103 6.119493 43 H 7.356768 2.554236 4.507039 5.763260 5.446317 44 H 4.151770 2.309873 6.139982 3.358440 2.072981 45 H 3.489194 3.837084 6.765939 2.724384 2.041279 46 H 4.206826 4.649766 5.473888 2.615518 5.169268 47 H 3.464304 4.389197 6.571545 3.936617 5.953736 48 H 4.608590 3.471784 4.877946 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426363 6.416295 0.000000 9 N 9.162930 11.241676 7.628251 0.000000 10 C 1.320702 1.357182 5.717594 9.927934 0.000000 11 C 2.201903 1.320524 5.654940 11.322649 2.084633 12 C 2.428929 3.599160 3.369686 10.039903 3.467600 13 C 3.296759 4.404940 2.968398 10.008630 4.285968 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731835 6.920458 3.169830 10.357017 6.772328 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008216 8.025156 2.305287 7.756522 7.324420 18 C 5.221104 7.349925 1.377438 6.859216 6.524974 19 C 8.228258 10.366247 6.483145 1.162239 9.078698 20 C 5.608516 7.846396 2.461030 5.390397 6.827363 21 C 6.522738 8.777597 3.730525 4.829849 7.698374 22 C 7.247489 9.497773 4.874885 3.508082 8.313620 23 C 7.172032 9.376972 5.086128 2.591339 8.142559 24 C 6.347791 8.507678 4.248051 3.509883 7.318954 25 C 5.513713 7.703419 2.867341 4.832066 6.620216 26 C 4.032521 4.368329 4.425232 11.345274 4.659878 27 C 4.408337 4.469458 5.183496 11.515521 4.782694 28 C 5.496019 5.049860 6.532815 12.830092 5.634744 29 C 6.187667 5.515366 7.205976 13.918376 6.311915 30 C 5.926706 5.429381 6.685878 13.787726 6.218843 31 C 4.917776 4.876474 5.360281 12.567063 5.442903 32 H 2.099795 2.149816 6.334941 9.624529 1.081753 33 H 3.230629 2.148021 6.151667 12.269044 3.144841 34 H 3.229007 5.002056 1.921693 8.162673 4.361389 35 H 5.082051 6.130178 3.320910 10.942715 6.139864 36 H 6.876778 8.915199 3.348994 7.712113 8.177479 37 H 6.891956 9.104682 4.071568 5.633662 8.093824 38 H 8.079686 10.312214 5.833897 3.489092 9.114805 39 H 6.607989 8.650373 4.888181 3.492866 7.456547 40 H 5.101100 7.181646 2.519353 5.646940 6.183416 41 H 4.195572 4.527643 4.927261 10.708769 4.579672 42 H 7.135904 6.242025 8.279488 14.920584 7.138389 43 H 6.722916 6.104812 7.446189 14.699343 6.989622 44 H 3.256576 3.959820 4.084380 10.971973 4.115712 45 H 2.511934 4.184314 2.758650 9.215209 3.742739 46 H 5.628508 6.944564 2.986744 9.629664 6.651282 47 H 6.629796 7.911759 3.467923 10.535653 7.733247 48 H 6.080014 6.931680 4.176795 11.319270 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879772 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204305 4.782154 4.813015 3.912256 4.670202 18 C 6.661861 4.379522 4.266506 3.668016 4.343729 19 C 10.360919 8.962786 8.925030 8.915562 9.256356 20 C 7.374859 5.359819 5.279502 4.930517 5.474341 21 C 8.368734 6.405260 6.525922 6.142995 6.763845 22 C 9.246649 7.484606 7.592210 7.340619 7.878809 23 C 9.242905 7.673300 7.625208 7.538688 7.927444 24 C 8.352179 6.826711 6.592809 6.594153 6.866884 25 C 7.375546 5.627581 5.337017 5.232401 5.557437 26 C 3.298165 2.514032 1.523566 2.534569 2.995632 27 C 3.710392 3.580683 2.532167 3.620003 3.662515 28 C 4.375659 4.720968 3.806714 4.767384 4.656428 29 C 4.688525 5.079993 4.350247 5.121795 5.096046 30 C 4.363246 4.392022 3.848213 4.420222 4.637411 31 C 3.672803 3.108368 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212209 6.623387 7.622730 33 H 1.081194 2.858399 3.576230 4.862503 5.899876 34 H 4.366780 2.653892 1.922023 2.480058 3.073657 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123986 5.740241 5.872315 4.948580 5.669752 37 H 8.615889 6.560175 6.818619 6.309549 7.041513 38 H 10.087229 8.347757 8.555193 8.272380 8.857747 39 H 8.597723 7.282558 6.933636 7.070186 7.209464 40 H 6.820360 5.136490 4.617550 4.606838 4.785559 41 H 3.993787 3.820294 2.723205 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060657 43 H 5.014870 5.072943 4.697424 5.095098 5.350759 44 H 2.726358 1.091399 2.187958 2.814950 4.224996 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716314 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550392 10.525407 7.367876 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959616 12.727803 9.090936 31 C 4.526454 6.850060 6.606925 11.486449 7.762236 32 H 6.751975 7.919931 7.032497 8.868942 7.123443 33 H 5.723516 7.622187 7.212804 11.277781 8.073478 34 H 2.436185 4.184681 3.169492 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032293 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761655 6.903004 42 H 7.638113 10.050432 9.625274 13.927483 10.614803 43 H 6.513101 8.771917 8.661001 13.621291 9.867023 44 H 3.381928 5.137869 5.005715 9.878823 6.125897 45 H 2.550381 3.917351 3.530031 8.124269 4.475609 46 H 2.764064 4.794657 4.184802 8.566128 5.079881 47 H 2.689893 4.481075 4.392493 9.426413 5.577317 48 H 3.434239 5.704169 5.400073 10.234686 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033777 9.075261 9.029448 7.920553 6.709401 27 C 8.700375 9.608574 9.363335 8.141104 7.055678 28 C 10.083188 10.991814 10.722637 9.478809 8.417618 29 C 10.843162 11.851453 11.708759 10.519753 9.377256 30 C 10.324450 11.432523 11.452550 10.358158 9.126900 31 C 8.970368 10.102096 10.183129 9.140828 7.877977 32 H 7.901996 8.349409 8.074889 7.306851 6.800010 33 H 9.095437 10.057635 10.110034 9.201414 8.145110 34 H 5.110578 6.003483 5.847816 4.729487 3.537603 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285649 4.289517 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253188 9.046736 8.670193 7.395967 6.411848 42 H 11.920651 12.917989 12.746563 11.537075 10.416429 43 H 11.053949 12.214240 12.317442 11.269090 10.005224 44 H 7.092578 8.250092 8.560372 7.781440 6.545139 45 H 5.418981 6.519385 6.815960 6.094613 4.903519 46 H 6.435289 7.421497 7.300187 6.144111 4.914723 47 H 6.773060 7.928167 8.083024 7.119453 5.808729 48 H 7.826870 8.928789 8.928322 7.816195 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632362 5.619146 6.445093 7.211832 7.222891 33 H 3.133942 3.638432 4.047226 4.051550 3.593585 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596137 10.023515 9.207202 37 H 8.337195 9.144820 10.514360 11.160480 10.517372 38 H 10.054506 10.633255 12.018603 12.848774 12.383762 39 H 8.143522 8.179313 9.463113 10.596742 10.577006 40 H 5.888132 6.118058 7.457744 8.466629 8.308282 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976793 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652279 4.735098 5.441106 5.223924 47 H 4.005067 4.724221 5.637665 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235472 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483085 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992600 4.943473 0.000000 35 H 2.826886 7.117660 4.779483 3.483022 0.000000 36 H 7.847485 8.722827 8.547670 5.226739 5.203740 37 H 9.140231 8.363613 9.278234 5.640302 6.814242 38 H 11.037455 9.107747 10.902351 7.027937 8.939602 39 H 9.436730 7.355951 9.471070 5.015979 8.079452 40 H 7.118471 6.432062 7.550277 2.749093 5.623588 41 H 3.368667 5.273179 4.193596 3.168536 4.519165 42 H 3.389583 7.994765 4.818571 6.929466 6.058259 43 H 2.135477 8.013880 4.107962 6.553552 4.569803 44 H 2.800645 5.152354 2.688989 3.638212 2.564083 45 H 4.101926 4.590905 3.792128 2.551069 3.022426 46 H 4.247331 7.394412 6.229621 2.649471 3.061933 47 H 4.426932 8.580167 6.823550 3.884173 2.514479 48 H 3.065671 7.872803 5.720516 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306852 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761552 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808578 10.093143 7.332174 5.429176 42 H 11.086561 12.243693 13.920556 11.572736 9.485716 43 H 9.717750 11.163470 13.134142 11.540346 9.228535 44 H 6.028966 7.106472 9.059763 8.294954 6.099172 45 H 4.822908 5.523275 7.340182 6.664965 4.587902 46 H 5.806158 6.871090 8.446838 6.371400 4.035802 47 H 5.371781 6.958758 8.857340 7.538855 5.152534 48 H 6.700822 8.106800 9.918426 8.081798 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491171 6.396889 6.059440 4.762529 4.399948 47 H 4.892507 6.874093 5.986095 4.910844 4.820451 48 H 3.549987 5.132954 4.547081 4.414829 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918763172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2600. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1110 585. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2600. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2792 367. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000105 -0.000000307 -0.000000306 2 9 0.000000133 0.000000414 0.000000237 3 9 0.000000369 0.000001073 0.000000319 4 8 0.000000064 0.000000187 -0.000000049 5 7 -0.000000037 0.000000063 0.000000385 6 7 -0.000000085 0.000000012 0.000000773 7 7 -0.000000245 0.000000249 0.000000836 8 7 -0.000000071 -0.000000203 -0.000000279 9 7 -0.000000392 -0.000001074 -0.000000537 10 6 -0.000000061 -0.000000101 0.000000737 11 6 0.000000020 0.000000385 0.000000850 12 6 0.000000049 0.000000003 0.000000278 13 6 0.000000157 0.000000244 0.000000167 14 6 0.000000116 0.000000102 -0.000000164 15 6 0.000000179 0.000000309 -0.000000366 16 6 -0.000000009 -0.000000131 -0.000000289 17 6 -0.000000134 -0.000000524 -0.000000474 18 6 -0.000000156 -0.000000492 -0.000000238 19 6 -0.000000289 -0.000001028 -0.000000473 20 6 -0.000000208 -0.000000567 -0.000000397 21 6 -0.000000290 -0.000000833 -0.000000478 22 6 -0.000000325 -0.000000972 -0.000000486 23 6 -0.000000320 -0.000000827 -0.000000431 24 6 -0.000000243 -0.000000564 -0.000000502 25 6 -0.000000098 -0.000000507 -0.000000371 26 6 0.000000201 0.000000501 0.000000170 27 6 0.000000270 0.000000635 0.000000211 28 6 0.000000347 0.000000895 0.000000254 29 6 0.000000366 0.000000998 0.000000355 30 6 0.000000284 0.000000810 0.000000369 31 6 0.000000152 0.000000612 0.000000193 32 1 -0.000000127 -0.000000013 0.000000891 33 1 0.000000069 0.000000357 0.000000820 34 1 0.000000016 0.000000031 0.000000000 35 1 0.000000081 0.000000185 -0.000000119 36 1 -0.000000205 -0.000000747 -0.000000483 37 1 -0.000000332 -0.000000936 -0.000000420 38 1 -0.000000415 -0.000001177 -0.000000473 39 1 -0.000000130 -0.000000505 -0.000000419 40 1 -0.000000058 -0.000000269 -0.000000379 41 1 0.000000216 0.000000610 0.000000165 42 1 0.000000433 0.000001169 0.000000434 43 1 0.000000301 0.000000869 0.000000400 44 1 -0.000000025 0.000000080 0.000000344 45 1 -0.000000133 -0.000000111 0.000000282 46 1 0.000000206 0.000000323 -0.000000430 47 1 0.000000196 0.000000259 -0.000000568 48 1 0.000000270 0.000000512 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001177 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000028 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 63 DE= 1.86D-11 DEPred=-1.03D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00216 0.00303 0.00328 0.00410 0.00771 Eigenvalues --- 0.00960 0.01005 0.01158 0.01434 0.01647 Eigenvalues --- 0.01805 0.01899 0.02043 0.02075 0.02078 Eigenvalues --- 0.02139 0.02152 0.02175 0.02185 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02261 0.02265 0.02277 0.02293 0.02424 Eigenvalues --- 0.02432 0.02500 0.03157 0.04622 0.04724 Eigenvalues --- 0.04897 0.05031 0.05475 0.05561 0.05596 Eigenvalues --- 0.05793 0.05927 0.06048 0.06695 0.07394 Eigenvalues --- 0.07416 0.08480 0.08829 0.09775 0.12701 Eigenvalues --- 0.15079 0.15296 0.15799 0.15904 0.15935 Eigenvalues --- 0.15970 0.16001 0.16002 0.16008 0.16019 Eigenvalues --- 0.16028 0.16049 0.16155 0.16931 0.18496 Eigenvalues --- 0.19066 0.19506 0.20845 0.21734 0.22121 Eigenvalues --- 0.22273 0.22844 0.22998 0.23462 0.23831 Eigenvalues --- 0.24091 0.24497 0.24719 0.24931 0.24989 Eigenvalues --- 0.25057 0.25290 0.25735 0.25842 0.26826 Eigenvalues --- 0.27257 0.28325 0.29456 0.30261 0.30651 Eigenvalues --- 0.32707 0.33617 0.34450 0.34471 0.34537 Eigenvalues --- 0.34604 0.34703 0.34813 0.34870 0.35343 Eigenvalues --- 0.35420 0.35459 0.35472 0.35497 0.35501 Eigenvalues --- 0.35710 0.35900 0.35992 0.36615 0.37078 Eigenvalues --- 0.39484 0.40754 0.41533 0.41987 0.42424 Eigenvalues --- 0.42907 0.43916 0.45490 0.45850 0.46653 Eigenvalues --- 0.46788 0.46944 0.47043 0.47571 0.47792 Eigenvalues --- 0.48075 0.48385 0.49385 0.51123 0.51835 Eigenvalues --- 0.52687 0.53930 0.54346 0.56485 0.59612 Eigenvalues --- 0.63606 0.67999 1.26595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.29573206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15814612D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11195 0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57247 0.00000 0.00000 0.00001 0.00001 -1.57246 D15 2.56492 0.00000 0.00000 0.00001 0.00001 2.56493 D16 0.52384 0.00000 0.00000 0.00001 0.00001 0.52385 D17 1.52623 0.00000 0.00000 0.00001 0.00001 1.52624 D18 -0.61957 0.00000 0.00000 0.00001 0.00001 -0.61956 D19 -2.66065 0.00000 0.00000 0.00002 0.00002 -2.66063 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D30 0.91530 0.00000 0.00000 0.00001 0.00001 0.91530 D31 3.03274 0.00000 0.00000 0.00001 0.00001 3.03274 D32 -1.13711 0.00000 0.00000 0.00001 0.00001 -1.13711 D33 3.04566 0.00000 0.00000 0.00000 0.00000 3.04567 D34 -1.12008 0.00000 0.00000 0.00000 0.00000 -1.12008 D35 0.99325 0.00000 0.00000 0.00000 0.00000 0.99326 D36 -1.14883 -0.00000 0.00000 0.00000 0.00000 -1.14883 D37 0.96861 -0.00000 0.00000 0.00000 0.00000 0.96862 D38 3.08195 -0.00000 0.00000 0.00000 0.00000 3.08195 D39 -1.04907 0.00000 0.00000 0.00000 0.00000 -1.04907 D40 1.07927 0.00000 0.00000 0.00000 0.00000 1.07927 D41 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 D42 3.12177 -0.00000 0.00000 0.00000 0.00000 3.12177 D43 -1.03307 0.00000 0.00000 0.00000 0.00000 -1.03307 D44 1.03111 -0.00000 0.00000 0.00000 0.00000 1.03112 D45 1.01597 0.00000 0.00000 0.00000 0.00000 1.01597 D46 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13887 D47 -1.07469 0.00000 0.00000 0.00000 0.00000 -1.07469 D48 -0.01481 -0.00000 0.00000 -0.00000 -0.00000 -0.01481 D49 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13958 D50 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 D51 -1.05800 0.00000 0.00000 -0.00000 -0.00000 -1.05800 D52 -2.11352 -0.00000 0.00000 -0.00000 -0.00000 -2.11352 D53 1.04489 -0.00000 0.00000 -0.00000 -0.00000 1.04489 D54 1.00530 0.00000 0.00000 0.00000 0.00000 1.00530 D55 3.10089 0.00000 0.00000 0.00000 0.00000 3.10089 D56 -1.09044 0.00000 0.00000 0.00000 0.00000 -1.09044 D57 -1.13255 -0.00000 0.00000 0.00000 0.00000 -1.13255 D58 0.96304 -0.00000 0.00000 0.00000 0.00000 0.96304 D59 3.05489 -0.00000 0.00000 0.00000 0.00000 3.05489 D60 3.08475 -0.00000 0.00000 0.00000 0.00000 3.08475 D61 -1.10285 -0.00000 0.00000 0.00000 0.00000 -1.10285 D62 0.98900 -0.00000 0.00000 0.00000 0.00000 0.98900 D63 2.36158 -0.00000 0.00000 -0.00001 -0.00001 2.36157 D64 -0.80685 -0.00000 0.00000 -0.00000 -0.00000 -0.80685 D65 -1.77325 -0.00000 0.00000 -0.00001 -0.00001 -1.77326 D66 1.34151 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-0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.479995D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963370 7.974695 6.690762 2 9 0 -2.005712 10.809885 2.800685 3 9 0 2.376886 9.376349 -0.045204 4 8 0 1.082205 8.429156 4.468246 5 7 0 1.113722 11.197466 5.094416 6 7 0 2.110731 10.925705 5.960566 7 7 0 2.709661 12.600580 4.564305 8 7 0 -0.487484 7.381425 6.489831 9 7 0 3.762021 4.214157 11.976208 10 6 0 3.041268 11.791821 5.602520 11 6 0 1.488450 12.192846 4.270745 12 6 0 -0.111224 10.433392 5.111896 13 6 0 -0.056025 9.193827 4.178893 14 6 0 -1.351084 8.339117 4.375554 15 6 0 -1.359633 7.114136 3.454090 16 6 0 -1.472870 7.892050 5.805472 17 6 0 -2.183144 7.278346 8.048182 18 6 0 -0.863338 7.033939 7.768629 19 6 0 2.979133 4.695363 11.264641 20 6 0 0.124099 6.441114 8.680367 21 6 0 -0.114184 6.366106 10.060066 22 6 0 0.815959 5.792547 10.910350 23 6 0 2.015207 5.286086 10.390444 24 6 0 2.268727 5.363301 9.014988 25 6 0 1.329036 5.936194 8.173046 26 6 0 0.063086 9.648903 2.729765 27 6 0 1.179774 9.297357 1.971191 28 6 0 1.290971 9.730394 0.659124 29 6 0 0.322975 10.513905 0.051134 30 6 0 -0.795759 10.871924 0.795769 31 6 0 -0.904813 10.438425 2.106544 32 1 0 3.992241 11.844996 6.115367 33 1 0 0.847730 12.585393 3.493335 34 1 0 0.913501 7.994713 5.326202 35 1 0 -2.211897 8.970710 4.138445 36 1 0 -2.733199 7.070682 8.954777 37 1 0 -1.027585 6.775013 10.479592 38 1 0 0.624876 5.741273 11.976805 39 1 0 3.197431 4.972016 8.613620 40 1 0 1.520206 5.990302 7.107172 41 1 0 1.956276 8.687229 2.415418 42 1 0 0.444785 10.833875 -0.977525 43 1 0 -1.585662 11.482753 0.372737 44 1 0 -0.939447 11.086306 4.831001 45 1 0 -0.257527 10.108587 6.143626 46 1 0 -0.475110 6.499507 3.636290 47 1 0 -2.250839 6.507575 3.634407 48 1 0 -1.360411 7.421568 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907964 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436658 3.891310 5.597119 2.838420 0.000000 6 N 5.915078 5.190701 6.208109 3.085068 1.348369 7 N 7.622592 5.343378 5.635067 4.478685 2.190152 8 N 2.553890 5.260148 7.408846 2.765586 4.367289 9 N 9.343900 12.687025 13.156031 9.017600 10.155745 10 C 7.197944 5.855467 6.178405 4.053643 2.080111 11 C 6.593025 4.035198 5.229664 3.790700 1.345227 12 C 4.083227 3.012064 5.822689 2.419819 1.443817 13 C 4.030933 2.883121 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713298 3.808270 5.596806 2.953026 5.047944 16 C 1.735557 4.222135 7.159201 2.933439 4.256975 17 C 1.713547 6.327676 9.523569 4.980241 5.912153 18 C 2.541054 6.343757 8.777352 4.077289 5.328709 19 C 8.184603 11.570420 12.255077 7.983140 9.155806 20 C 3.980310 7.628429 9.477670 4.755232 6.038318 21 C 4.696555 8.719155 10.834364 6.079142 7.036154 22 C 6.070422 9.944958 11.632037 6.965867 7.945245 23 C 6.760362 10.211983 11.214446 6.769181 7.987804 24 C 6.292555 9.303423 9.909759 5.610718 7.123371 25 C 4.977691 7.983463 8.970635 4.472285 6.099616 26 C 5.258508 2.373359 3.623314 2.355569 3.015536 27 C 6.417899 3.622585 2.346308 2.645483 3.656408 28 C 7.586999 4.076726 1.341878 4.030659 4.674990 29 C 7.831495 3.615303 2.349865 4.943025 5.150460 30 C 6.916894 2.342547 3.606890 4.793846 4.714919 31 C 5.596667 1.353438 4.065411 3.682804 3.684835 32 H 7.980654 6.930658 6.830536 4.780092 3.122100 33 H 6.782814 3.431374 5.015729 4.275481 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217365 35 H 2.840965 2.283568 6.222892 3.354573 4.114860 36 H 2.448669 7.237660 10.603240 6.044147 6.836046 37 H 4.420604 8.729407 11.363481 6.582073 7.289953 38 H 6.768008 10.807961 12.681168 7.988262 8.796380 39 H 7.118211 9.743902 9.749188 5.797423 7.448682 40 H 4.920739 7.362494 7.959628 3.619914 5.597408 41 H 6.556614 4.511258 2.589683 2.246042 3.766726 42 H 8.865272 4.503374 2.593573 5.987103 6.119489 43 H 7.356765 2.554236 4.507039 5.763260 5.446312 44 H 4.151758 2.309873 6.139983 3.358440 2.072980 45 H 3.489189 3.837086 6.765938 2.724384 2.041280 46 H 4.206829 4.649768 5.473892 2.615516 5.169269 47 H 3.464310 4.389197 6.571547 3.936615 5.953736 48 H 4.608594 3.471786 4.877947 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426371 6.416305 0.000000 9 N 9.162945 11.241701 7.628250 0.000000 10 C 1.320702 1.357182 5.717605 9.927959 0.000000 11 C 2.201904 1.320524 5.654947 11.322666 2.084632 12 C 2.428930 3.599160 3.369686 10.039904 3.467600 13 C 3.296755 4.404944 2.968398 10.008631 4.285967 14 C 4.602919 5.889427 2.476519 10.046346 5.720085 15 C 5.731833 6.920462 3.169828 10.357012 6.772327 16 C 4.697798 6.419058 1.303868 8.888698 5.968822 17 C 6.008221 8.025155 2.305287 7.756521 7.324424 18 C 5.221112 7.349932 1.377438 6.859215 6.524983 19 C 8.228273 10.366270 6.483145 1.162239 9.078721 20 C 5.608527 7.846408 2.461030 5.390396 6.827377 21 C 6.522735 8.777593 3.730523 4.829850 7.698374 22 C 7.247490 9.497774 4.874884 3.508082 8.313624 23 C 7.172046 9.376992 5.086127 2.591339 8.142580 24 C 6.347818 8.507714 4.248051 3.509883 7.318991 25 C 5.513741 7.703452 2.867342 4.832066 6.620250 26 C 4.032512 4.368328 4.425232 11.345276 4.659870 27 C 4.408324 4.469461 5.183498 11.515523 4.782684 28 C 5.496004 5.049860 6.532817 12.830095 5.634730 29 C 6.187653 5.515361 7.205976 13.918378 6.311900 30 C 5.926695 5.429373 6.685878 13.787728 6.218830 31 C 4.917768 4.876467 5.360282 12.567064 5.442893 32 H 2.099795 2.149816 6.334953 9.624561 1.081753 33 H 3.230629 2.148021 6.151672 12.269059 3.144841 34 H 3.229008 5.002068 1.921695 8.162674 4.361396 35 H 5.082052 6.130176 3.320910 10.942715 6.139864 36 H 6.876784 8.915197 3.348994 7.712111 8.177484 37 H 6.891942 9.104661 4.071565 5.633663 8.093810 38 H 8.079680 10.312205 5.833895 3.489092 9.114801 39 H 6.608027 8.650425 4.888182 3.492866 7.456597 40 H 5.101140 7.181695 2.519355 5.646940 6.183464 41 H 4.195558 4.527651 4.927263 10.708771 4.579664 42 H 7.135889 6.242018 8.279489 14.920586 7.138374 43 H 6.722906 6.104800 7.446189 14.699344 6.989609 44 H 3.256578 3.959816 4.084376 10.971973 4.115712 45 H 2.511939 4.184314 2.758651 9.215209 3.742742 46 H 5.628504 6.944571 2.986741 9.629658 6.651283 47 H 6.629795 7.911762 3.467921 10.535648 7.733247 48 H 6.080008 6.931682 4.176793 11.319266 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879778 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965391 2.519490 1.503118 2.479308 17 C 7.204300 4.782148 4.813013 3.912257 4.670205 18 C 6.661863 4.379519 4.266505 3.668016 4.343729 19 C 10.360935 8.962787 8.925031 8.915561 9.256352 20 C 7.374865 5.359818 5.279501 4.930516 5.474339 21 C 8.368725 6.405248 6.525915 6.142993 6.763845 22 C 9.246645 7.484597 7.592205 7.340617 7.878808 23 C 9.242918 7.673300 7.625208 7.538688 7.927441 24 C 8.352207 6.826721 6.592815 6.594153 6.866877 25 C 7.375573 5.627591 5.337024 5.232402 5.557431 26 C 3.298169 2.514032 1.523567 2.534569 2.995634 27 C 3.710402 3.580682 2.532167 3.620004 3.662517 28 C 4.375667 4.720967 3.806714 4.767384 4.656430 29 C 4.688528 5.079993 4.350247 5.121795 5.096048 30 C 4.363244 4.392022 3.848214 4.420222 4.637413 31 C 3.672801 3.108368 2.562050 3.123245 3.615748 32 H 3.129313 4.453988 5.212206 6.623388 7.622728 33 H 1.081193 2.858398 3.576239 4.862505 5.899885 34 H 4.366792 2.653892 1.922023 2.480058 3.073655 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123979 5.740235 5.872313 4.948580 5.669755 37 H 8.615865 6.560154 6.818607 6.309545 7.041516 38 H 10.087216 8.347742 8.555185 8.272377 8.857748 39 H 8.597765 7.282575 6.933647 7.070188 7.209456 40 H 6.820402 5.136511 4.617563 4.606840 4.785549 41 H 3.993801 3.820293 2.723204 3.860303 3.814277 42 H 5.520903 6.127853 5.434079 6.172877 6.060659 43 H 5.014864 5.072943 4.697425 5.095098 5.350760 44 H 2.726353 1.091399 2.187957 2.814947 4.224994 45 H 3.301553 1.091499 2.176595 2.730013 4.173126 46 H 6.055758 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752082 10.290043 6.760421 27 C 4.869612 7.232941 6.550393 10.525410 7.367877 28 C 6.123987 8.525267 7.902972 11.860793 8.747644 29 C 6.573552 8.983443 8.548522 12.909429 9.544152 30 C 5.868156 8.211951 7.959615 12.727804 9.090935 31 C 4.526453 6.850058 6.606924 11.486450 7.762236 32 H 6.751982 7.919940 7.032510 8.868972 7.123461 33 H 5.723515 7.622176 7.212803 11.277794 8.073482 34 H 2.436186 4.184682 3.169494 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738689 2.728249 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777509 4.032290 2.684769 4.592372 2.151113 41 H 4.887107 7.130762 6.272197 9.761658 6.903006 42 H 7.638113 10.050431 9.625274 13.927486 10.614803 43 H 6.513100 8.771914 8.660999 13.621291 9.867022 44 H 3.381923 5.137858 5.005709 9.878823 6.125892 45 H 2.550381 3.917346 3.530028 8.124269 4.475606 46 H 2.764064 4.794659 4.184801 8.566123 5.079879 47 H 2.689894 4.481080 4.392494 9.426409 5.577316 48 H 3.434239 5.704172 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033772 9.075257 9.029449 7.920560 6.709408 27 C 8.700371 9.608571 9.363337 8.141111 7.055686 28 C 10.083183 10.991811 10.722639 9.478817 8.417626 29 C 10.843157 11.851449 11.708761 10.519760 9.377263 30 C 10.324444 11.432518 11.452551 10.358164 9.126906 31 C 8.970361 10.102092 10.183129 9.140834 7.877983 32 H 7.902001 8.349418 8.074915 7.306893 6.800048 33 H 9.095425 10.057628 10.110044 9.201440 8.145134 34 H 5.110573 6.003479 5.847817 4.729494 3.537612 35 H 6.800732 8.070151 8.398355 7.541225 6.166402 36 H 2.928708 4.249050 5.271933 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253184 9.046733 8.670196 7.395975 6.411857 42 H 11.920646 12.917985 12.746564 11.537082 10.416436 43 H 11.053943 12.214235 12.317443 11.269095 10.005229 44 H 7.092563 8.250080 8.560370 7.781447 6.545146 45 H 5.418967 6.519374 6.815959 6.094622 4.903529 46 H 6.435290 7.421496 7.300182 6.144102 4.914715 47 H 6.773064 7.928169 8.083020 7.119444 5.808720 48 H 7.826870 8.928788 8.928318 7.816189 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632351 5.619131 6.445074 7.211813 7.222876 33 H 3.133956 3.638456 4.047250 4.051566 3.593591 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295012 8.309026 9.596138 10.023514 9.207200 37 H 8.337184 9.144810 10.514351 11.160469 10.517360 38 H 10.054498 10.633248 12.018597 12.848767 12.383754 39 H 8.143534 8.179326 9.463126 10.596754 10.577016 40 H 5.888145 6.118072 7.457758 8.466642 8.308293 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976795 4.043477 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321166 3.652282 4.735102 5.441110 5.223927 47 H 4.005068 4.724222 5.637667 5.959450 5.405800 48 H 2.663181 3.187432 3.925587 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483074 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432177 4.992605 4.943487 0.000000 35 H 2.826885 7.117660 4.779479 3.483023 0.000000 36 H 7.847482 8.722836 8.547657 5.226740 5.203740 37 H 9.140219 8.363603 9.278206 5.640294 6.814238 38 H 11.037447 9.107747 10.902335 7.027932 8.939600 39 H 9.436740 7.356008 9.471110 5.015990 8.079454 40 H 7.118483 6.432113 7.550316 2.749111 5.623591 41 H 3.368667 5.273165 4.193622 3.168536 4.519165 42 H 3.389583 7.994743 4.818586 6.929466 6.058258 43 H 2.135477 8.013864 4.107962 6.553553 4.569801 44 H 2.800646 5.152355 2.688981 3.638212 2.564081 45 H 4.101927 4.590909 3.792124 2.551068 3.022430 46 H 4.247333 7.394410 6.229635 2.649468 3.061933 47 H 4.426932 8.580167 6.823555 3.884172 2.514479 48 H 3.065673 7.872797 5.720527 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306860 0.000000 38 H 4.709209 2.457822 0.000000 39 H 6.300251 4.958166 4.303582 0.000000 40 H 4.761546 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808570 10.093137 7.332188 5.429192 42 H 11.086560 12.243683 13.920549 11.572748 9.485729 43 H 9.717747 11.163458 13.134134 11.540356 9.228545 44 H 6.028955 7.106447 9.059746 8.294969 6.099189 45 H 4.822902 5.523252 7.340167 6.664980 4.587922 46 H 5.806161 6.871093 8.446838 6.371389 4.035789 47 H 5.371787 6.958767 8.857345 7.538842 5.152518 48 H 6.700825 8.106801 9.918426 8.081790 5.696706 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976520 4.522265 0.000000 45 H 4.562972 7.192362 6.079098 1.773114 0.000000 46 H 3.491173 6.396893 6.059443 4.762527 4.399947 47 H 4.892508 6.874094 5.986096 4.910841 4.820452 48 H 3.549987 5.132956 4.547084 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916814428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000008 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3166 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2738. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3112 1482. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000090 -0.000000323 -0.000000345 2 9 0.000000159 0.000000416 0.000000232 3 9 0.000000410 0.000001055 0.000000296 4 8 0.000000113 0.000000222 -0.000000007 5 7 -0.000000076 0.000000114 0.000000581 6 7 -0.000000116 0.000000024 0.000000537 7 7 0.000000031 0.000000263 0.000000887 8 7 -0.000000086 -0.000000189 -0.000000268 9 7 -0.000000414 -0.000001067 -0.000000561 10 6 -0.000000118 0.000000004 0.000000872 11 6 -0.000000045 0.000000142 0.000000767 12 6 -0.000000013 0.000000032 0.000000299 13 6 0.000000050 0.000000290 0.000000057 14 6 0.000000088 0.000000123 -0.000000177 15 6 0.000000202 0.000000326 -0.000000376 16 6 0.000000030 -0.000000133 -0.000000212 17 6 -0.000000155 -0.000000546 -0.000000417 18 6 -0.000000088 -0.000000459 -0.000000394 19 6 -0.000000152 -0.000001088 -0.000000328 20 6 -0.000000185 -0.000000595 -0.000000410 21 6 -0.000000302 -0.000000849 -0.000000484 22 6 -0.000000432 -0.000000953 -0.000000430 23 6 -0.000000345 -0.000000816 -0.000000511 24 6 -0.000000163 -0.000000572 -0.000000531 25 6 -0.000000198 -0.000000421 -0.000000397 26 6 0.000000175 0.000000468 0.000000179 27 6 0.000000232 0.000000664 0.000000215 28 6 0.000000305 0.000000905 0.000000318 29 6 0.000000378 0.000000977 0.000000347 30 6 0.000000280 0.000000820 0.000000353 31 6 0.000000186 0.000000574 0.000000279 32 1 -0.000000138 -0.000000002 0.000000880 33 1 0.000000029 0.000000384 0.000000755 34 1 0.000000008 0.000000003 0.000000019 35 1 0.000000092 0.000000176 -0.000000112 36 1 -0.000000238 -0.000000723 -0.000000497 37 1 -0.000000335 -0.000000976 -0.000000418 38 1 -0.000000413 -0.000001202 -0.000000466 39 1 -0.000000113 -0.000000487 -0.000000417 40 1 -0.000000040 -0.000000258 -0.000000356 41 1 0.000000224 0.000000602 0.000000148 42 1 0.000000423 0.000001177 0.000000427 43 1 0.000000304 0.000000876 0.000000387 44 1 -0.000000028 0.000000089 0.000000377 45 1 -0.000000081 -0.000000145 0.000000228 46 1 0.000000190 0.000000314 -0.000000433 47 1 0.000000190 0.000000255 -0.000000566 48 1 0.000000262 0.000000512 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001202 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000033 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= -5.41D-11 DEPred=-4.48D-12 R= 1.21D+01 Trust test= 1.21D+01 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00214 0.00316 0.00327 0.00390 0.00761 Eigenvalues --- 0.00954 0.00997 0.01177 0.01443 0.01648 Eigenvalues --- 0.01805 0.01899 0.02043 0.02075 0.02078 Eigenvalues --- 0.02139 0.02151 0.02175 0.02185 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02260 0.02265 0.02280 0.02293 0.02421 Eigenvalues --- 0.02427 0.02501 0.03155 0.04622 0.04728 Eigenvalues --- 0.04899 0.05031 0.05467 0.05550 0.05597 Eigenvalues --- 0.05705 0.05907 0.06050 0.06692 0.07375 Eigenvalues --- 0.07459 0.08484 0.08847 0.09774 0.12721 Eigenvalues --- 0.15086 0.15305 0.15788 0.15908 0.15944 Eigenvalues --- 0.15971 0.16001 0.16002 0.16008 0.16018 Eigenvalues --- 0.16027 0.16050 0.16158 0.16947 0.18424 Eigenvalues --- 0.19153 0.19561 0.20949 0.21694 0.22126 Eigenvalues --- 0.22201 0.22813 0.22999 0.23463 0.23836 Eigenvalues --- 0.24093 0.24516 0.24733 0.24933 0.24992 Eigenvalues --- 0.25056 0.25303 0.25744 0.25858 0.26826 Eigenvalues --- 0.27288 0.28303 0.29457 0.30262 0.30702 Eigenvalues --- 0.32708 0.33599 0.34452 0.34469 0.34538 Eigenvalues --- 0.34610 0.34704 0.34813 0.34867 0.35342 Eigenvalues --- 0.35420 0.35459 0.35474 0.35497 0.35502 Eigenvalues --- 0.35710 0.35902 0.35993 0.36604 0.37090 Eigenvalues --- 0.39462 0.40802 0.41560 0.42047 0.42419 Eigenvalues --- 0.42950 0.43945 0.45507 0.45838 0.46647 Eigenvalues --- 0.46753 0.46941 0.47078 0.47569 0.47793 Eigenvalues --- 0.48077 0.48399 0.49470 0.51170 0.51927 Eigenvalues --- 0.52675 0.53920 0.54361 0.56481 0.59640 Eigenvalues --- 0.63671 0.67999 1.26627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.19303235D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13720950D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10934 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 -0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 -0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 -0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 -0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11769 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11194 0.00000 0.00000 -0.00000 -0.00000 -3.11195 D5 1.26012 0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 -0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 -0.00000 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0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12552 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 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=-9.271854D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.974689 6.690762 2 9 0 -2.005712 10.809892 2.800685 3 9 0 2.376876 9.376337 -0.045209 4 8 0 1.082202 8.429158 4.468246 5 7 0 1.113728 11.197463 5.094417 6 7 0 2.110725 10.925706 5.960583 7 7 0 2.709686 12.600555 4.564304 8 7 0 -0.487484 7.381432 6.489833 9 7 0 3.762028 4.214170 11.976208 10 6 0 3.041273 11.791810 5.602535 11 6 0 1.488475 12.192826 4.270734 12 6 0 -0.111223 10.433397 5.111894 13 6 0 -0.056028 9.193830 4.178893 14 6 0 -1.351088 8.339123 4.375556 15 6 0 -1.359642 7.114143 3.454092 16 6 0 -1.472872 7.892055 5.805474 17 6 0 -2.183147 7.278339 8.048180 18 6 0 -0.863339 7.033939 7.768629 19 6 0 2.979139 4.695374 11.264641 20 6 0 0.124100 6.441116 8.680367 21 6 0 -0.114197 6.366078 10.060062 22 6 0 0.815948 5.792521 10.910346 23 6 0 2.015211 5.286093 10.390444 24 6 0 2.268744 5.363338 9.014992 25 6 0 1.329051 5.936227 8.173051 26 6 0 0.063082 9.648904 2.729764 27 6 0 1.179768 9.297352 1.971188 28 6 0 1.290963 9.730387 0.659121 29 6 0 0.322969 10.513900 0.051130 30 6 0 -0.795762 10.871924 0.795767 31 6 0 -0.904815 10.438427 2.106543 32 1 0 3.992241 11.844986 6.115393 33 1 0 0.847768 12.585367 3.493311 34 1 0 0.913497 7.994717 5.326202 35 1 0 -2.211901 8.970718 4.138450 36 1 0 -2.733203 7.070672 8.954774 37 1 0 -1.027611 6.774958 10.479587 38 1 0 0.624853 5.741224 11.976798 39 1 0 3.197460 4.972078 8.613626 40 1 0 1.520232 5.990358 7.107179 41 1 0 1.956268 8.687222 2.415415 42 1 0 0.444778 10.833868 -0.977529 43 1 0 -1.585664 11.482755 0.372736 44 1 0 -0.939442 11.086315 4.830998 45 1 0 -0.257528 10.108593 6.143624 46 1 0 -0.475120 6.499512 3.636289 47 1 0 -2.250849 6.507584 3.634411 48 1 0 -1.360424 7.421575 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907972 0.000000 3 F 8.709545 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436667 3.891314 5.597123 2.838414 0.000000 6 N 5.915077 5.190705 6.208132 3.085073 1.348369 7 N 7.622602 5.343389 5.635064 4.478669 2.190152 8 N 2.553890 5.260149 7.408844 2.765585 4.367284 9 N 9.343901 12.687025 13.156028 9.017599 10.155734 10 C 7.197946 5.855475 6.178426 4.053640 2.080111 11 C 6.593039 4.035206 5.229649 3.790681 1.345227 12 C 4.083238 3.012063 5.822690 2.419818 1.443817 13 C 4.030936 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875091 2.436718 3.842159 15 C 3.713291 3.808268 5.596802 2.953029 5.047943 16 C 1.735557 4.222138 7.159199 2.933438 4.256974 17 C 1.713547 6.327682 9.523568 4.980242 5.912160 18 C 2.541054 6.343761 8.777350 4.077289 5.328709 19 C 8.184604 11.570421 12.255074 7.983139 9.155796 20 C 3.980310 7.628431 9.477668 4.755232 6.038315 21 C 4.696554 8.719166 10.834371 6.079151 7.036172 22 C 6.070422 9.944968 11.632043 6.965874 7.945257 23 C 6.760363 10.211984 11.214444 6.769180 7.987795 24 C 6.292556 9.303416 9.909747 5.610707 7.123341 25 C 4.977692 7.983456 8.970623 4.472272 6.099586 26 C 5.258511 2.373359 3.623314 2.355569 3.015539 27 C 6.417899 3.622585 2.346308 2.645483 3.656411 28 C 7.586999 4.076726 1.341878 4.030659 4.674995 29 C 7.831497 3.615303 2.349865 4.943025 5.150466 30 C 6.916898 2.342547 3.606890 4.793846 4.714925 31 C 5.596671 1.353438 4.065411 3.682803 3.684840 32 H 7.980652 6.930667 6.830566 4.780093 3.122100 33 H 6.782834 3.431383 5.015692 4.275456 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217359 35 H 2.840965 2.283569 6.222893 3.354574 4.114860 36 H 2.448668 7.237666 10.603239 6.044148 6.836055 37 H 4.420603 8.729427 11.363495 6.582089 7.289989 38 H 6.768007 10.807975 12.681178 7.988273 8.796404 39 H 7.118213 9.743889 9.749168 5.797405 7.448637 40 H 4.920742 7.362478 7.959607 3.619888 5.597357 41 H 6.556613 4.511258 2.589683 2.246042 3.766727 42 H 8.865274 4.503374 2.593573 5.987103 6.119495 43 H 7.356770 2.554236 4.507039 5.763260 5.446318 44 H 4.151775 2.309872 6.139982 3.358440 2.072982 45 H 3.489198 3.837083 6.765939 2.724384 2.041279 46 H 4.206823 4.649766 5.473886 2.615519 5.169267 47 H 3.464299 4.389197 6.571543 3.936617 5.953735 48 H 4.608587 3.471784 4.877944 3.352115 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426362 6.416293 0.000000 9 N 9.162929 11.241673 7.628251 0.000000 10 C 1.320702 1.357182 5.717592 9.927931 0.000000 11 C 2.201903 1.320524 5.654939 11.322647 2.084633 12 C 2.428929 3.599161 3.369686 10.039904 3.467600 13 C 3.296761 4.404939 2.968398 10.008631 4.285969 14 C 4.602920 5.889424 2.476519 10.046347 5.720084 15 C 5.731837 6.920456 3.169831 10.357018 6.772329 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008218 8.025160 2.305286 7.756522 7.324422 18 C 5.221105 7.349926 1.377438 6.859216 6.524974 19 C 8.228257 10.366244 6.483146 1.162239 9.078695 20 C 5.608517 7.846396 2.461030 5.390397 6.827362 21 C 6.522746 8.777606 3.730526 4.829850 7.698383 22 C 7.247496 9.497780 4.874886 3.508083 8.313627 23 C 7.172031 9.376970 5.086128 2.591339 8.142556 24 C 6.347781 8.507665 4.248050 3.509884 7.318942 25 C 5.513704 7.703406 2.867340 4.832066 6.620204 26 C 4.032525 4.368328 4.425231 11.345275 4.659880 27 C 4.408343 4.469457 5.183496 11.515522 4.782699 28 C 5.496025 5.049860 6.532815 12.830093 5.634749 29 C 6.187672 5.515368 7.205975 13.918376 6.311920 30 C 5.926709 5.429383 6.685878 13.787727 6.218846 31 C 4.917779 4.876474 5.360282 12.567064 5.442906 32 H 2.099795 2.149816 6.334939 9.624526 1.081753 33 H 3.230629 2.148021 6.151665 12.269042 3.144841 34 H 3.229008 5.002052 1.921693 8.162674 4.361388 35 H 5.082051 6.130178 3.320910 10.942716 6.139865 36 H 6.876781 8.915205 3.348994 7.712114 8.177482 37 H 6.891971 9.104699 4.071570 5.633662 8.093840 38 H 8.079698 10.312227 5.833898 3.489092 9.114818 39 H 6.607974 8.650352 4.888180 3.492866 7.456528 40 H 5.101081 7.181624 2.519351 5.646940 6.183394 41 H 4.195579 4.527641 4.927261 10.708769 4.579677 42 H 7.135909 6.242027 8.279488 14.920584 7.138395 43 H 6.722918 6.104814 7.446189 14.699344 6.989626 44 H 3.256575 3.959821 4.084380 10.971975 4.115712 45 H 2.511932 4.184314 2.758650 9.215210 3.742738 46 H 5.628511 6.944561 2.986746 9.629666 6.651283 47 H 6.629797 7.911757 3.467924 10.535654 7.733247 48 H 6.080017 6.931679 4.176796 11.319272 6.978187 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374596 1.552438 0.000000 14 C 4.788019 2.542723 1.564091 0.000000 15 C 5.879770 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965394 2.519490 1.503118 2.479308 17 C 7.204310 4.782158 4.813016 3.912256 4.670200 18 C 6.661862 4.379524 4.266507 3.668016 4.343729 19 C 10.360918 8.962787 8.925031 8.915563 9.256358 20 C 7.374860 5.359821 5.279503 4.930517 5.474341 21 C 8.368743 6.405268 6.525926 6.142996 6.763843 22 C 9.246656 7.484613 7.592214 7.340620 7.878808 23 C 9.242904 7.673301 7.625209 7.538689 7.927445 24 C 8.352169 6.826707 6.592806 6.594152 6.866886 25 C 7.375535 5.627576 5.337014 5.232400 5.557439 26 C 3.298162 2.514032 1.523566 2.534568 2.995632 27 C 3.710388 3.580683 2.532167 3.620003 3.662514 28 C 4.375656 4.720968 3.806714 4.767383 4.656426 29 C 4.688523 5.079993 4.350247 5.121795 5.096045 30 C 4.363246 4.392022 3.848213 4.420222 4.637410 31 C 3.672802 3.108368 2.562049 3.123245 3.615746 32 H 3.129314 4.453988 5.212210 6.623387 7.622732 33 H 1.081193 2.858400 3.576226 4.862501 5.899872 34 H 4.366776 2.653892 1.922022 2.480058 3.073658 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123993 5.740246 5.872317 4.948580 5.669750 37 H 8.615906 6.560188 6.818626 6.309551 7.041511 38 H 10.087242 8.347767 8.555198 8.272382 8.857746 39 H 8.597706 7.282549 6.933631 7.070185 7.209468 40 H 6.820341 5.136478 4.617542 4.606836 4.785564 41 H 3.993782 3.820295 2.723205 3.860302 3.814274 42 H 5.520899 6.127853 5.434079 6.172877 6.060655 43 H 5.014870 5.072943 4.697424 5.095098 5.350758 44 H 2.726361 1.091399 2.187958 2.814950 4.224996 45 H 3.301556 1.091499 2.176594 2.730011 4.173125 46 H 6.055745 4.217261 2.780182 2.167488 1.092404 47 H 6.834430 4.708818 3.511356 2.171037 1.093014 48 H 5.861762 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735741 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228161 0.000000 21 C 4.719759 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423250 23 C 6.322951 5.203984 4.267896 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451889 2.423444 25 C 4.157097 3.761966 2.484976 3.717585 1.401496 26 C 3.860786 6.241048 5.752083 10.290043 6.760422 27 C 4.869610 7.232941 6.550392 10.525408 7.367876 28 C 6.123986 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211954 7.959617 12.727804 9.090936 31 C 4.526455 6.850062 6.606926 11.486450 7.762237 32 H 6.751975 7.919933 7.032496 8.868939 7.123441 33 H 5.723517 7.622193 7.212806 11.277779 8.073479 34 H 2.436185 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214652 6.603665 2.938676 37 H 4.826333 2.738684 2.728250 4.582033 2.162193 38 H 6.863801 5.067704 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777507 4.032294 2.684770 4.592372 2.151113 41 H 4.887105 7.130761 6.272195 9.761656 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513102 8.771918 8.661002 13.621291 9.867023 44 H 3.381930 5.137874 5.005719 9.878825 6.125899 45 H 2.550382 3.917356 3.530034 8.124271 4.475611 46 H 2.764064 4.794655 4.184801 8.566130 5.079882 47 H 2.689892 4.481072 4.392492 9.426414 5.577317 48 H 3.434239 5.704168 5.400073 10.234688 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033781 9.075265 9.029449 7.920550 6.709398 27 C 8.700379 9.608577 9.363335 8.141100 7.055675 28 C 10.083191 10.991818 10.722637 9.478806 8.417615 29 C 10.843166 11.851456 11.708760 10.519750 9.377253 30 C 10.324453 11.432526 11.452550 10.358156 9.126897 31 C 8.970372 10.102100 10.183129 9.140825 7.877974 32 H 7.902004 8.349416 8.074886 7.306838 6.799997 33 H 9.095446 10.057643 10.110033 9.201404 8.145100 34 H 5.110582 6.003486 5.847817 4.729484 3.537600 35 H 6.800735 8.070154 8.398355 7.541223 6.166399 36 H 2.928704 4.249048 5.271936 5.285650 4.289518 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253191 9.046739 8.670193 7.395963 6.411844 42 H 11.920654 12.917992 12.746563 11.537072 10.416426 43 H 11.053953 12.214243 12.317443 11.269087 10.005221 44 H 7.092586 8.250099 8.560374 7.781436 6.545135 45 H 5.418990 6.519392 6.815962 6.094609 4.903514 46 H 6.435288 7.421496 7.300189 6.144114 4.914726 47 H 6.773056 7.928164 8.083024 7.119457 5.808733 48 H 7.826869 8.928789 8.928323 7.816197 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632366 5.619152 6.445101 7.211839 7.222896 33 H 3.133935 3.638423 4.047217 4.051542 3.593580 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760413 4.038208 4.995286 5.051054 4.097995 36 H 7.295015 8.309026 9.596138 10.023516 9.207203 37 H 8.337202 9.144826 10.514366 11.160486 10.517378 38 H 10.054511 10.633260 12.018608 12.848779 12.383767 39 H 8.143517 8.179307 9.463107 10.596737 10.577000 40 H 5.888125 6.118050 7.457737 8.466623 8.308276 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976793 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321162 3.652277 4.735096 5.441104 5.223922 47 H 4.005066 4.724220 5.637664 5.959447 5.405798 48 H 2.663179 3.187431 3.925584 4.235471 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483089 0.000000 33 H 3.099036 4.160671 0.000000 34 H 4.432176 4.992600 4.943468 0.000000 35 H 2.826887 7.117660 4.779483 3.483022 0.000000 36 H 7.847486 8.722829 8.547677 5.226740 5.203740 37 H 9.140238 8.363628 9.278251 5.640309 6.814244 38 H 11.037461 9.107759 10.902364 7.027942 8.939604 39 H 9.436725 7.355930 9.471053 5.015974 8.079450 40 H 7.118465 6.432040 7.550258 2.749084 5.623586 41 H 3.368667 5.273186 4.193586 3.168536 4.519165 42 H 3.389583 7.994772 4.818564 6.929466 6.058259 43 H 2.135477 8.013884 4.107960 6.553552 4.569803 44 H 2.800645 5.152353 2.688993 3.638213 2.564083 45 H 4.101926 4.590903 3.792130 2.551069 3.022425 46 H 4.247330 7.394414 6.229615 2.649473 3.061933 47 H 4.426931 8.580169 6.823546 3.884174 2.514479 48 H 3.065670 7.872806 5.720511 3.745646 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306848 0.000000 38 H 4.709205 2.457821 0.000000 39 H 6.300258 4.958166 4.303582 0.000000 40 H 4.761554 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808584 10.093148 7.332168 5.429168 42 H 11.086561 12.243699 13.920561 11.572731 9.485710 43 H 9.717752 11.163477 13.134148 11.540341 9.228529 44 H 6.028971 7.106485 9.059773 8.294947 6.099163 45 H 4.822913 5.523289 7.340193 6.664957 4.587890 46 H 5.806156 6.871087 8.446836 6.371404 4.035808 47 H 5.371777 6.958752 8.857335 7.538862 5.152542 48 H 6.700820 8.106798 9.918425 8.081801 5.696718 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469433 5.976519 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491169 6.396887 6.059439 4.762530 4.399948 47 H 4.892506 6.874091 5.986095 4.910844 4.820451 48 H 3.549987 5.132952 4.547080 4.414829 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918084080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1835. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1352 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1835. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3112 1482. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000103 -0.000000325 -0.000000235 2 9 0.000000109 0.000000420 0.000000247 3 9 0.000000371 0.000001076 0.000000315 4 8 0.000000095 0.000000186 -0.000000137 5 7 -0.000000130 -0.000000092 0.000000441 6 7 -0.000000084 0.000000097 0.000000797 7 7 -0.000000118 0.000000205 0.000000968 8 7 -0.000000078 -0.000000161 -0.000000402 9 7 -0.000000416 -0.000001055 -0.000000556 10 6 -0.000000051 -0.000000062 0.000000596 11 6 0.000000007 0.000000422 0.000000885 12 6 0.000000120 0.000000000 0.000000251 13 6 0.000000123 0.000000300 0.000000164 14 6 0.000000135 0.000000065 -0.000000172 15 6 0.000000166 0.000000312 -0.000000352 16 6 0.000000054 -0.000000176 -0.000000260 17 6 -0.000000210 -0.000000491 -0.000000508 18 6 -0.000000204 -0.000000494 -0.000000191 19 6 -0.000000329 -0.000001007 -0.000000522 20 6 -0.000000185 -0.000000572 -0.000000372 21 6 -0.000000294 -0.000000842 -0.000000467 22 6 -0.000000240 -0.000001008 -0.000000515 23 6 -0.000000332 -0.000000826 -0.000000385 24 6 -0.000000254 -0.000000568 -0.000000442 25 6 -0.000000064 -0.000000515 -0.000000380 26 6 0.000000223 0.000000494 0.000000159 27 6 0.000000270 0.000000635 0.000000207 28 6 0.000000307 0.000000912 0.000000254 29 6 0.000000396 0.000000988 0.000000363 30 6 0.000000297 0.000000804 0.000000367 31 6 0.000000160 0.000000606 0.000000167 32 1 -0.000000164 -0.000000022 0.000000877 33 1 0.000000018 0.000000390 0.000000770 34 1 -0.000000002 -0.000000007 0.000000091 35 1 0.000000087 0.000000197 -0.000000119 36 1 -0.000000191 -0.000000750 -0.000000483 37 1 -0.000000335 -0.000000928 -0.000000417 38 1 -0.000000413 -0.000001170 -0.000000485 39 1 -0.000000138 -0.000000506 -0.000000417 40 1 -0.000000061 -0.000000274 -0.000000390 41 1 0.000000215 0.000000612 0.000000171 42 1 0.000000433 0.000001168 0.000000439 43 1 0.000000293 0.000000871 0.000000400 44 1 -0.000000025 0.000000083 0.000000332 45 1 -0.000000143 -0.000000094 0.000000291 46 1 0.000000212 0.000000326 -0.000000430 47 1 0.000000200 0.000000259 -0.000000572 48 1 0.000000273 0.000000514 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001170 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000037 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 65 DE= 3.32D-11 DEPred=-9.27D-12 R=-3.58D+00 Trust test=-3.58D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 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 --- 0.00218 0.00304 0.00328 0.00408 0.00768 Eigenvalues --- 0.00960 0.00997 0.01169 0.01437 0.01648 Eigenvalues --- 0.01805 0.01899 0.02042 0.02074 0.02078 Eigenvalues --- 0.02139 0.02151 0.02174 0.02185 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02261 0.02265 0.02280 0.02293 0.02423 Eigenvalues --- 0.02430 0.02501 0.03157 0.04625 0.04723 Eigenvalues --- 0.04897 0.05033 0.05470 0.05560 0.05595 Eigenvalues --- 0.05817 0.05910 0.06049 0.06696 0.07399 Eigenvalues --- 0.07435 0.08479 0.08838 0.09780 0.12711 Eigenvalues --- 0.15066 0.15290 0.15832 0.15900 0.15935 Eigenvalues --- 0.15970 0.16001 0.16002 0.16008 0.16018 Eigenvalues --- 0.16027 0.16049 0.16152 0.16938 0.18457 Eigenvalues --- 0.19066 0.19533 0.20886 0.21707 0.22120 Eigenvalues --- 0.22248 0.22822 0.22998 0.23464 0.23834 Eigenvalues --- 0.24089 0.24509 0.24726 0.24930 0.24989 Eigenvalues --- 0.25056 0.25296 0.25740 0.25847 0.26829 Eigenvalues --- 0.27275 0.28334 0.29456 0.30267 0.30677 Eigenvalues --- 0.32730 0.33596 0.34449 0.34478 0.34537 Eigenvalues --- 0.34600 0.34704 0.34813 0.34850 0.35343 Eigenvalues --- 0.35420 0.35460 0.35475 0.35497 0.35502 Eigenvalues --- 0.35709 0.35906 0.35993 0.36593 0.37093 Eigenvalues --- 0.39482 0.40843 0.41537 0.42031 0.42424 Eigenvalues --- 0.42909 0.43925 0.45494 0.45808 0.46665 Eigenvalues --- 0.46769 0.46944 0.47038 0.47564 0.47771 Eigenvalues --- 0.48078 0.48406 0.49361 0.51059 0.51807 Eigenvalues --- 0.52682 0.53927 0.54369 0.56481 0.59619 Eigenvalues --- 0.63671 0.67997 1.26656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.42968221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18120675D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 -0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10934 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.999707D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974694 6.690762 2 9 0 -2.005712 10.809886 2.800684 3 9 0 2.376885 9.376347 -0.045204 4 8 0 1.082205 8.429156 4.468246 5 7 0 1.113723 11.197466 5.094416 6 7 0 2.110731 10.925704 5.960568 7 7 0 2.709665 12.600576 4.564306 8 7 0 -0.487484 7.381425 6.489831 9 7 0 3.762022 4.214159 11.976207 10 6 0 3.041269 11.791818 5.602522 11 6 0 1.488453 12.192844 4.270744 12 6 0 -0.111224 10.433393 5.111896 13 6 0 -0.056026 9.193827 4.178893 14 6 0 -1.351085 8.339117 4.375554 15 6 0 -1.359634 7.114137 3.454090 16 6 0 -1.472871 7.892051 5.805472 17 6 0 -2.183144 7.278345 8.048182 18 6 0 -0.863338 7.033939 7.768629 19 6 0 2.979134 4.695365 11.264640 20 6 0 0.124099 6.441114 8.680367 21 6 0 -0.114186 6.366103 10.060065 22 6 0 0.815958 5.792543 10.910350 23 6 0 2.015207 5.286087 10.390444 24 6 0 2.268730 5.363306 9.014988 25 6 0 1.329038 5.936199 8.173047 26 6 0 0.063086 9.648903 2.729765 27 6 0 1.179773 9.297356 1.971191 28 6 0 1.290970 9.730394 0.659124 29 6 0 0.322974 10.513904 0.051133 30 6 0 -0.795759 10.871924 0.795768 31 6 0 -0.904813 10.438425 2.106543 32 1 0 3.992242 11.844993 6.115369 33 1 0 0.847735 12.585391 3.493334 34 1 0 0.913500 7.994714 5.326202 35 1 0 -2.211898 8.970711 4.138445 36 1 0 -2.733200 7.070681 8.954777 37 1 0 -1.027588 6.775005 10.479592 38 1 0 0.624873 5.741266 11.976804 39 1 0 3.197435 4.972025 8.613620 40 1 0 1.520210 5.990310 7.107172 41 1 0 1.956275 8.687228 2.415418 42 1 0 0.444784 10.833874 -0.977525 43 1 0 -1.585662 11.482753 0.372737 44 1 0 -0.939446 11.086307 4.831000 45 1 0 -0.257528 10.108588 6.143626 46 1 0 -0.475112 6.499508 3.636290 47 1 0 -2.250840 6.507576 3.634408 48 1 0 -1.360413 7.421569 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436659 3.891311 5.597120 2.838419 0.000000 6 N 5.915078 5.190702 6.208111 3.085068 1.348369 7 N 7.622593 5.343380 5.635066 4.478683 2.190152 8 N 2.553890 5.260148 7.408846 2.765586 4.367288 9 N 9.343900 12.687025 13.156030 9.017599 10.155742 10 C 7.197944 5.855468 6.178407 4.053642 2.080111 11 C 6.593027 4.035200 5.229662 3.790698 1.345227 12 C 4.083229 3.012064 5.822689 2.419819 1.443817 13 C 4.030934 2.883121 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713297 3.808269 5.596805 2.953026 5.047944 16 C 1.735557 4.222136 7.159201 2.933439 4.256975 17 C 1.713547 6.327677 9.523569 4.980241 5.912154 18 C 2.541054 6.343758 8.777351 4.077289 5.328708 19 C 8.184603 11.570420 12.255076 7.983139 9.155804 20 C 3.980310 7.628429 9.477669 4.755232 6.038317 21 C 4.696555 8.719157 10.834365 6.079143 7.036156 22 C 6.070422 9.944960 11.632038 6.965867 7.945246 23 C 6.760362 10.211983 11.214445 6.769180 7.987802 24 C 6.292555 9.303422 9.909756 5.610716 7.123366 25 C 4.977691 7.983462 8.970633 4.472282 6.099611 26 C 5.258509 2.373359 3.623314 2.355569 3.015537 27 C 6.417899 3.622586 2.346308 2.645483 3.656408 28 C 7.586999 4.076726 1.341878 4.030659 4.674990 29 C 7.831495 3.615303 2.349865 4.943025 5.150461 30 C 6.916895 2.342547 3.606890 4.793846 4.714920 31 C 5.596668 1.353438 4.065411 3.682804 3.684836 32 H 7.980654 6.930659 6.830538 4.780092 3.122100 33 H 6.782816 3.431376 5.015726 4.275479 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217365 35 H 2.840965 2.283568 6.222892 3.354573 4.114860 36 H 2.448669 7.237661 10.603240 6.044147 6.836047 37 H 4.420604 8.729410 11.363483 6.582075 7.289958 38 H 6.768008 10.807963 12.681169 7.988263 8.796383 39 H 7.118212 9.743900 9.749184 5.797420 7.448675 40 H 4.920739 7.362491 7.959625 3.619910 5.597400 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865273 4.503374 2.593572 5.987103 6.119490 43 H 7.356766 2.554236 4.507039 5.763260 5.446313 44 H 4.151761 2.309873 6.139982 3.358440 2.072980 45 H 3.489190 3.837086 6.765938 2.724385 2.041280 46 H 4.206829 4.649767 5.473891 2.615516 5.169268 47 H 3.464309 4.389197 6.571547 3.936616 5.953736 48 H 4.608593 3.471786 4.877947 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426370 6.416303 0.000000 9 N 9.162942 11.241696 7.628250 0.000000 10 C 1.320702 1.357182 5.717603 9.927954 0.000000 11 C 2.201903 1.320524 5.654946 11.322663 2.084632 12 C 2.428930 3.599160 3.369686 10.039904 3.467600 13 C 3.296755 4.404943 2.968398 10.008631 4.285967 14 C 4.602919 5.889426 2.476519 10.046346 5.720084 15 C 5.731833 6.920461 3.169828 10.357013 6.772327 16 C 4.697798 6.419058 1.303868 8.888698 5.968822 17 C 6.008221 8.025155 2.305287 7.756521 7.324424 18 C 5.221111 7.349931 1.377438 6.859215 6.524982 19 C 8.228270 10.366266 6.483145 1.162239 9.078717 20 C 5.608525 7.846405 2.461030 5.390397 6.827375 21 C 6.522736 8.777594 3.730523 4.829850 7.698375 22 C 7.247490 9.497774 4.874884 3.508083 8.313624 23 C 7.172043 9.376988 5.086127 2.591339 8.142576 24 C 6.347812 8.507707 4.248051 3.509883 7.318983 25 C 5.513735 7.703445 2.867342 4.832066 6.620243 26 C 4.032513 4.368328 4.425232 11.345275 4.659871 27 C 4.408325 4.469460 5.183498 11.515523 4.782685 28 C 5.496006 5.049860 6.532816 12.830094 5.634732 29 C 6.187655 5.515362 7.205976 13.918377 6.311902 30 C 5.926697 5.429374 6.685878 13.787727 6.218832 31 C 4.917769 4.876468 5.360282 12.567064 5.442895 32 H 2.099795 2.149816 6.334951 9.624555 1.081753 33 H 3.230629 2.148021 6.151671 12.269056 3.144841 34 H 3.229007 5.002066 1.921695 8.162673 4.361394 35 H 5.082052 6.130176 3.320910 10.942715 6.139864 36 H 6.876783 8.915197 3.348994 7.712112 8.177483 37 H 6.891946 9.104666 4.071566 5.633663 8.093814 38 H 8.079682 10.312208 5.833896 3.489092 9.114803 39 H 6.608018 8.650414 4.888182 3.492866 7.456587 40 H 5.101130 7.181685 2.519355 5.646940 6.183453 41 H 4.195560 4.527649 4.927263 10.708770 4.579664 42 H 7.135892 6.242020 8.279488 14.920585 7.138376 43 H 6.722908 6.104803 7.446189 14.699344 6.989612 44 H 3.256578 3.959817 4.084377 10.971974 4.115712 45 H 2.511939 4.184314 2.758651 9.215209 3.742742 46 H 5.628504 6.944570 2.986742 9.629659 6.651282 47 H 6.629795 7.911761 3.467921 10.535649 7.733247 48 H 6.080009 6.931681 4.176793 11.319266 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204301 4.782149 4.813013 3.912257 4.670204 18 C 6.661862 4.379519 4.266505 3.668016 4.343729 19 C 10.360932 8.962787 8.925031 8.915561 9.256353 20 C 7.374864 5.359818 5.279501 4.930516 5.474339 21 C 8.368727 6.405251 6.525917 6.142993 6.763845 22 C 9.246646 7.484599 7.592206 7.340617 7.878808 23 C 9.242915 7.673300 7.625208 7.538688 7.927441 24 C 8.352201 6.826719 6.592813 6.594153 6.866878 25 C 7.375567 5.627589 5.337022 5.232401 5.557432 26 C 3.298169 2.514032 1.523567 2.534569 2.995633 27 C 3.710401 3.580682 2.532167 3.620004 3.662517 28 C 4.375667 4.720967 3.806715 4.767384 4.656429 29 C 4.688528 5.079993 4.350247 5.121795 5.096048 30 C 4.363245 4.392022 3.848214 4.420222 4.637412 31 C 3.672802 3.108368 2.562050 3.123245 3.615748 32 H 3.129313 4.453988 5.212206 6.623387 7.622728 33 H 1.081194 2.858398 3.576238 4.862505 5.899884 34 H 4.366790 2.653892 1.922023 2.480058 3.073655 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123980 5.740237 5.872314 4.948580 5.669755 37 H 8.615870 6.560158 6.818609 6.309546 7.041515 38 H 10.087219 8.347746 8.555186 8.272378 8.857748 39 H 8.597757 7.282571 6.933644 7.070187 7.209458 40 H 6.820393 5.136506 4.617560 4.606839 4.785551 41 H 3.993799 3.820293 2.723204 3.860303 3.814277 42 H 5.520903 6.127853 5.434079 6.172877 6.060658 43 H 5.014865 5.072944 4.697425 5.095098 5.350760 44 H 2.726354 1.091399 2.187957 2.814947 4.224994 45 H 3.301553 1.091499 2.176595 2.730013 4.173126 46 H 6.055757 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760421 27 C 4.869612 7.232941 6.550393 10.525409 7.367877 28 C 6.123987 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983443 8.548522 12.909428 9.544152 30 C 5.868156 8.211951 7.959615 12.727804 9.090935 31 C 4.526454 6.850058 6.606925 11.486450 7.762236 32 H 6.751981 7.919939 7.032508 8.868966 7.123458 33 H 5.723516 7.622178 7.212803 11.277792 8.073481 34 H 2.436186 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826330 2.738689 2.728249 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881281 4.631995 2.674342 3.407062 40 H 3.777509 4.032290 2.684769 4.592372 2.151113 41 H 4.887107 7.130762 6.272196 9.761657 6.903005 42 H 7.638113 10.050432 9.625274 13.927485 10.614803 43 H 6.513100 8.771915 8.661000 13.621291 9.867022 44 H 3.381924 5.137861 5.005711 9.878823 6.125893 45 H 2.550381 3.917347 3.530029 8.124270 4.475607 46 H 2.764064 4.794659 4.184801 8.566124 5.079879 47 H 2.689894 4.481079 4.392494 9.426409 5.577316 48 H 3.434239 5.704172 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033773 9.075257 9.029449 7.920558 6.709406 27 C 8.700372 9.608571 9.363336 8.141109 7.055684 28 C 10.083184 10.991812 10.722638 9.478815 8.417624 29 C 10.843158 11.851450 11.708760 10.519758 9.377261 30 C 10.324445 11.432519 11.452550 10.358163 9.126904 31 C 8.970363 10.102093 10.183129 9.140832 7.877982 32 H 7.902001 8.349417 8.074910 7.306884 6.800040 33 H 9.095427 10.057630 10.110042 9.201435 8.145129 34 H 5.110574 6.003480 5.847817 4.729492 3.537609 35 H 6.800732 8.070152 8.398355 7.541224 6.166401 36 H 2.928707 4.249049 5.271934 5.285646 4.289514 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253185 9.046734 8.670195 7.395973 6.411855 42 H 11.920647 12.917986 12.746564 11.537080 10.416434 43 H 11.053944 12.214236 12.317443 11.269094 10.005228 44 H 7.092567 8.250083 8.560371 7.781445 6.545144 45 H 5.418970 6.519377 6.815959 6.094620 4.903527 46 H 6.435289 7.421496 7.300183 6.144104 4.914716 47 H 6.773063 7.928168 8.083021 7.119446 5.808721 48 H 7.826869 8.928788 8.928319 7.816190 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632353 5.619132 6.445076 7.211815 7.222878 33 H 3.133954 3.638453 4.047247 4.051565 3.593591 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051054 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207200 37 H 8.337186 9.144812 10.514353 11.160472 10.517363 38 H 10.054500 10.633250 12.018598 12.848768 12.383756 39 H 8.143531 8.179323 9.463123 10.596751 10.577014 40 H 5.888142 6.118069 7.457755 8.466638 8.308290 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043477 45 H 3.459559 4.486998 5.711448 6.133492 5.428808 46 H 3.321165 3.652281 4.735101 5.441109 5.223926 47 H 4.005068 4.724222 5.637666 5.959450 5.405799 48 H 2.663181 3.187432 3.925587 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483075 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432177 4.992603 4.943486 0.000000 35 H 2.826885 7.117660 4.779480 3.483023 0.000000 36 H 7.847483 8.722835 8.547659 5.226739 5.203741 37 H 9.140222 8.363606 9.278212 5.640296 6.814239 38 H 11.037449 9.107748 10.902338 7.027933 8.939600 39 H 9.436738 7.355995 9.471102 5.015987 8.079453 40 H 7.118480 6.432102 7.550308 2.749106 5.623590 41 H 3.368667 5.273166 4.193619 3.168536 4.519165 42 H 3.389583 7.994746 4.818585 6.929466 6.058258 43 H 2.135477 8.013867 4.107963 6.553553 4.569802 44 H 2.800646 5.152355 2.688981 3.638212 2.564081 45 H 4.101927 4.590909 3.792124 2.551069 3.022429 46 H 4.247333 7.394410 6.229633 2.649469 3.061933 47 H 4.426932 8.580167 6.823555 3.884172 2.514479 48 H 3.065672 7.872797 5.720526 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306858 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300252 4.958166 4.303582 0.000000 40 H 4.761547 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808572 10.093138 7.332184 5.429188 42 H 11.086560 12.243685 13.920551 11.572745 9.485725 43 H 9.717748 11.163461 13.134136 11.540354 9.228543 44 H 6.028958 7.106453 9.059750 8.294965 6.099185 45 H 4.822903 5.523257 7.340170 6.664977 4.587918 46 H 5.806160 6.871092 8.446838 6.371391 4.035792 47 H 5.371786 6.958765 8.857344 7.538845 5.152521 48 H 6.700825 8.106801 9.918426 8.081791 5.696708 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976520 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491173 6.396892 6.059442 4.762527 4.399947 47 H 4.892508 6.874094 5.986096 4.910842 4.820452 48 H 3.549987 5.132955 4.547083 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917039553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000013 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 825. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3123 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 825. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2208 1157. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000126 -0.000000305 -0.000000389 2 9 0.000000172 0.000000412 0.000000226 3 9 0.000000433 0.000001047 0.000000279 4 8 0.000000093 0.000000212 0.000000041 5 7 0.000000059 0.000000129 0.000000676 6 7 -0.000000208 0.000000048 0.000000401 7 7 0.000000123 0.000000335 0.000000865 8 7 -0.000000166 -0.000000160 -0.000000269 9 7 -0.000000364 -0.000001100 -0.000000516 10 6 -0.000000138 -0.000000055 0.000000965 11 6 -0.000000218 0.000000036 0.000000743 12 6 0.000000000 0.000000085 0.000000320 13 6 0.000000031 0.000000280 0.000000019 14 6 0.000000067 0.000000135 -0.000000168 15 6 0.000000208 0.000000329 -0.000000382 16 6 0.000000131 -0.000000157 -0.000000169 17 6 -0.000000161 -0.000000552 -0.000000390 18 6 -0.000000014 -0.000000451 -0.000000486 19 6 -0.000000418 -0.000000921 -0.000000565 20 6 -0.000000179 -0.000000604 -0.000000412 21 6 -0.000000288 -0.000000863 -0.000000421 22 6 -0.000000275 -0.000001024 -0.000000476 23 6 -0.000000245 -0.000000876 -0.000000441 24 6 -0.000000179 -0.000000589 -0.000000347 25 6 -0.000000156 -0.000000441 -0.000000399 26 6 0.000000177 0.000000471 0.000000163 27 6 0.000000192 0.000000676 0.000000247 28 6 0.000000309 0.000000892 0.000000354 29 6 0.000000375 0.000000984 0.000000324 30 6 0.000000252 0.000000830 0.000000371 31 6 0.000000228 0.000000539 0.000000317 32 1 -0.000000111 0.000000010 0.000000885 33 1 0.000000043 0.000000394 0.000000753 34 1 0.000000022 0.000000020 -0.000000017 35 1 0.000000096 0.000000167 -0.000000111 36 1 -0.000000258 -0.000000729 -0.000000473 37 1 -0.000000352 -0.000000971 -0.000000423 38 1 -0.000000431 -0.000001190 -0.000000503 39 1 -0.000000154 -0.000000466 -0.000000428 40 1 -0.000000051 -0.000000253 -0.000000353 41 1 0.000000221 0.000000606 0.000000134 42 1 0.000000423 0.000001181 0.000000415 43 1 0.000000303 0.000000879 0.000000381 44 1 -0.000000021 0.000000075 0.000000385 45 1 -0.000000077 -0.000000141 0.000000197 46 1 0.000000181 0.000000314 -0.000000437 47 1 0.000000191 0.000000253 -0.000000567 48 1 0.000000261 0.000000506 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001190 RMS 0.000000453 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 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= -1.82D-11 DEPred=-8.00D-12 R= 2.27D+00 Trust test= 2.27D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 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 --- 0.00215 0.00317 0.00325 0.00388 0.00756 Eigenvalues --- 0.00952 0.00988 0.01190 0.01444 0.01650 Eigenvalues --- 0.01805 0.01900 0.02042 0.02075 0.02078 Eigenvalues --- 0.02139 0.02150 0.02174 0.02185 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02260 0.02265 0.02282 0.02294 0.02418 Eigenvalues --- 0.02427 0.02502 0.03154 0.04622 0.04729 Eigenvalues --- 0.04894 0.05033 0.05463 0.05544 0.05594 Eigenvalues --- 0.05696 0.05920 0.06052 0.06691 0.07382 Eigenvalues --- 0.07485 0.08482 0.08862 0.09778 0.12730 Eigenvalues --- 0.15065 0.15293 0.15804 0.15907 0.15943 Eigenvalues --- 0.15971 0.16001 0.16003 0.16008 0.16020 Eigenvalues --- 0.16028 0.16051 0.16153 0.16953 0.18367 Eigenvalues --- 0.19154 0.19582 0.20981 0.21657 0.22121 Eigenvalues --- 0.22193 0.22818 0.22999 0.23466 0.23835 Eigenvalues --- 0.24093 0.24495 0.24738 0.24933 0.24989 Eigenvalues --- 0.25056 0.25305 0.25750 0.25866 0.26833 Eigenvalues --- 0.27296 0.28323 0.29456 0.30282 0.30738 Eigenvalues --- 0.32748 0.33578 0.34449 0.34473 0.34537 Eigenvalues --- 0.34608 0.34702 0.34813 0.34843 0.35343 Eigenvalues --- 0.35420 0.35460 0.35476 0.35497 0.35503 Eigenvalues --- 0.35709 0.35907 0.35993 0.36577 0.37092 Eigenvalues --- 0.39473 0.40820 0.41533 0.42000 0.42432 Eigenvalues --- 0.42959 0.43893 0.45505 0.46004 0.46647 Eigenvalues --- 0.46800 0.46942 0.47067 0.47563 0.47809 Eigenvalues --- 0.48079 0.48416 0.49520 0.51076 0.51817 Eigenvalues --- 0.52691 0.53915 0.54351 0.56468 0.59660 Eigenvalues --- 0.63875 0.68000 1.26635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.70602150D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14984159D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 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0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 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 0.000023 0.000004 NO Predicted change in Energy=-1.129950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963375 7.974686 6.690761 2 9 0 -2.005712 10.809895 2.800686 3 9 0 2.376873 9.376333 -0.045211 4 8 0 1.082201 8.429159 4.468246 5 7 0 1.113731 11.197462 5.094417 6 7 0 2.110725 10.925704 5.960586 7 7 0 2.709692 12.600549 4.564305 8 7 0 -0.487484 7.381434 6.489833 9 7 0 3.762030 4.214175 11.976209 10 6 0 3.041275 11.791806 5.602540 11 6 0 1.488481 12.192822 4.270733 12 6 0 -0.111223 10.433398 5.111894 13 6 0 -0.056029 9.193831 4.178892 14 6 0 -1.351089 8.339124 4.375557 15 6 0 -1.359645 7.114145 3.454091 16 6 0 -1.472872 7.892056 5.805474 17 6 0 -2.183147 7.278336 8.048179 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979141 4.695378 11.264642 20 6 0 0.124100 6.441116 8.680366 21 6 0 -0.114200 6.366072 10.060061 22 6 0 0.815945 5.792515 10.910345 23 6 0 2.015212 5.286096 10.390445 24 6 0 2.268749 5.363347 9.014993 25 6 0 1.329055 5.936236 8.173052 26 6 0 0.063081 9.648904 2.729763 27 6 0 1.179766 9.297351 1.971187 28 6 0 1.290961 9.730385 0.659119 29 6 0 0.322967 10.513899 0.051129 30 6 0 -0.795763 10.871925 0.795767 31 6 0 -0.904816 10.438428 2.106543 32 1 0 3.992241 11.844981 6.115399 33 1 0 0.847778 12.585362 3.493307 34 1 0 0.913496 7.994718 5.326202 35 1 0 -2.211901 8.970721 4.138451 36 1 0 -2.733204 7.070667 8.954772 37 1 0 -1.027617 6.774944 10.479585 38 1 0 0.624847 5.741213 11.976796 39 1 0 3.197468 4.972095 8.613629 40 1 0 1.520239 5.990372 7.107181 41 1 0 1.956266 8.687220 2.415413 42 1 0 0.444775 10.833866 -0.977530 43 1 0 -1.585665 11.482756 0.372736 44 1 0 -0.939440 11.086318 4.830997 45 1 0 -0.257529 10.108595 6.143623 46 1 0 -0.475124 6.499513 3.636287 47 1 0 -2.250852 6.507586 3.634412 48 1 0 -1.360427 7.421578 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907974 0.000000 3 F 8.709545 5.418604 0.000000 4 O 4.638190 4.240739 4.790052 0.000000 5 N 5.436670 3.891315 5.597125 2.838412 0.000000 6 N 5.915078 5.190706 6.208138 3.085074 1.348369 7 N 7.622606 5.343392 5.635066 4.478666 2.190152 8 N 2.553890 5.260149 7.408843 2.765584 4.367281 9 N 9.343901 12.687024 13.156028 9.017599 10.155730 10 C 7.197948 5.855477 6.178432 4.053639 2.080111 11 C 6.593044 4.035209 5.229647 3.790677 1.345227 12 C 4.083241 3.012062 5.822691 2.419818 1.443817 13 C 4.030938 2.883120 4.878049 1.401433 2.494205 14 C 2.844723 3.002242 5.875090 2.436718 3.842159 15 C 3.713288 3.808268 5.596801 2.953029 5.047943 16 C 1.735557 4.222138 7.159199 2.933438 4.256974 17 C 1.713547 6.327683 9.523567 4.980243 5.912162 18 C 2.541054 6.343761 8.777349 4.077289 5.328708 19 C 8.184604 11.570420 12.255074 7.983138 9.155792 20 C 3.980310 7.628432 9.477668 4.755232 6.038313 21 C 4.696554 8.719169 10.834373 6.079153 7.036175 22 C 6.070422 9.944970 11.632044 6.965876 7.945259 23 C 6.760363 10.211984 11.214443 6.769180 7.987792 24 C 6.292557 9.303414 9.909745 5.610705 7.123333 25 C 4.977693 7.983454 8.970620 4.472269 6.099578 26 C 5.258512 2.373359 3.623314 2.355569 3.015540 27 C 6.417899 3.622585 2.346308 2.645483 3.656412 28 C 7.586999 4.076726 1.341879 4.030659 4.674996 29 C 7.831497 3.615303 2.349865 4.943025 5.150467 30 C 6.916899 2.342547 3.606890 4.793846 4.714927 31 C 5.596673 1.353438 4.065411 3.682803 3.684841 32 H 7.980653 6.930669 6.830575 4.780093 3.122100 33 H 6.782840 3.431386 5.015686 4.275451 2.135545 34 H 4.110055 4.777575 5.736062 0.976365 3.217357 35 H 2.840965 2.283570 6.222893 3.354574 4.114860 36 H 2.448668 7.237668 10.603239 6.044149 6.836058 37 H 4.420602 8.729432 11.363498 6.582094 7.289997 38 H 6.768007 10.807978 12.681181 7.988277 8.796409 39 H 7.118214 9.743885 9.749164 5.797400 7.448625 40 H 4.920743 7.362475 7.959602 3.619881 5.597343 41 H 6.556613 4.511258 2.589682 2.246043 3.766728 42 H 8.865274 4.503374 2.593573 5.987103 6.119497 43 H 7.356771 2.554236 4.507039 5.763260 5.446320 44 H 4.151781 2.309872 6.139982 3.358439 2.072982 45 H 3.489202 3.837082 6.765940 2.724384 2.041278 46 H 4.206820 4.649766 5.473884 2.615521 5.169267 47 H 3.464295 4.389197 6.571542 3.936618 5.953735 48 H 4.608585 3.471783 4.877944 3.352116 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426358 6.416289 0.000000 9 N 9.162923 11.241664 7.628251 0.000000 10 C 1.320702 1.357182 5.717588 9.927922 0.000000 11 C 2.201903 1.320524 5.654936 11.322641 2.084633 12 C 2.428929 3.599161 3.369685 10.039903 3.467600 13 C 3.296762 4.404939 2.968398 10.008631 4.285970 14 C 4.602919 5.889423 2.476519 10.046348 5.720084 15 C 5.731838 6.920456 3.169832 10.357020 6.772329 16 C 4.697792 6.419054 1.303868 8.888699 5.968816 17 C 6.008218 8.025161 2.305286 7.756522 7.324422 18 C 5.221102 7.349924 1.377438 6.859216 6.524971 19 C 8.228252 10.366236 6.483146 1.162239 9.078687 20 C 5.608513 7.846392 2.461030 5.390397 6.827358 21 C 6.522748 8.777609 3.730526 4.829849 7.698384 22 C 7.247496 9.497780 4.874886 3.508082 8.313626 23 C 7.172026 9.376963 5.086128 2.591339 8.142549 24 C 6.347771 8.507652 4.248050 3.509883 7.318929 25 C 5.513693 7.703394 2.867340 4.832066 6.620191 26 C 4.032527 4.368329 4.425231 11.345275 4.659883 27 C 4.408347 4.469458 5.183496 11.515521 4.782703 28 C 5.496030 5.049863 6.532814 12.830092 5.634754 29 C 6.187676 5.515371 7.205975 13.918376 6.311925 30 C 5.926712 5.429387 6.685877 13.787726 6.218851 31 C 4.917781 4.876477 5.360281 12.567064 5.442909 32 H 2.099795 2.149816 6.334935 9.624515 1.081753 33 H 3.230629 2.148021 6.151663 12.269037 3.144841 34 H 3.229006 5.002049 1.921692 8.162674 4.361386 35 H 5.082050 6.130179 3.320910 10.942716 6.139865 36 H 6.876781 8.915207 3.348994 7.712114 8.177483 37 H 6.891977 9.104707 4.071571 5.633662 8.093847 38 H 8.079701 10.312231 5.833899 3.489091 9.114820 39 H 6.607959 8.650333 4.888179 3.492866 7.456508 40 H 5.101065 7.181606 2.519350 5.646940 6.183376 41 H 4.195583 4.527641 4.927260 10.708769 4.579681 42 H 7.135914 6.242031 8.279487 14.920584 7.138401 43 H 6.722921 6.104819 7.446189 14.699344 6.989631 44 H 3.256574 3.959822 4.084381 10.971975 4.115712 45 H 2.511931 4.184314 2.758650 9.215210 3.742737 46 H 5.628512 6.944560 2.986747 9.629669 6.651284 47 H 6.629797 7.911757 3.467925 10.535657 7.733247 48 H 6.080018 6.931679 4.176797 11.319274 6.978188 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374595 1.552438 0.000000 14 C 4.788019 2.542723 1.564091 0.000000 15 C 5.879769 3.914628 2.559267 1.532888 0.000000 16 C 5.442576 2.965395 2.519490 1.503118 2.479307 17 C 7.204313 4.782161 4.813017 3.912256 4.670199 18 C 6.661862 4.379525 4.266507 3.668016 4.343729 19 C 10.360912 8.962786 8.925031 8.915563 9.256360 20 C 7.374858 5.359822 5.279503 4.930517 5.474342 21 C 8.368747 6.405272 6.525929 6.142997 6.763843 22 C 9.246658 7.484616 7.592216 7.340621 7.878808 23 C 9.242899 7.673301 7.625209 7.538689 7.927447 24 C 8.352158 6.826703 6.592804 6.594153 6.866889 25 C 7.375526 5.627572 5.337012 5.232400 5.557443 26 C 3.298161 2.514032 1.523566 2.534568 2.995631 27 C 3.710386 3.580683 2.532167 3.620002 3.662513 28 C 4.375655 4.720969 3.806714 4.767383 4.656425 29 C 4.688524 5.079994 4.350246 5.121794 5.096044 30 C 4.363247 4.392021 3.848213 4.420222 4.637409 31 C 3.672803 3.108368 2.562049 3.123245 3.615746 32 H 3.129314 4.453988 5.212211 6.623387 7.622733 33 H 1.081193 2.858400 3.576224 4.862500 5.899870 34 H 4.366772 2.653891 1.922022 2.480058 3.073659 35 H 4.908387 2.738589 2.167764 1.093678 2.154428 36 H 8.123997 5.740249 5.872318 4.948579 5.669748 37 H 8.615915 6.560196 6.818630 6.309552 7.041509 38 H 10.087247 8.347772 8.555201 8.272382 8.857745 39 H 8.597691 7.282543 6.933627 7.070185 7.209472 40 H 6.820325 5.136470 4.617537 4.606836 4.785569 41 H 3.993780 3.820295 2.723205 3.860302 3.814274 42 H 5.520900 6.127853 5.434079 6.172876 6.060654 43 H 5.014873 5.072943 4.697424 5.095098 5.350757 44 H 2.726362 1.091399 2.187958 2.814951 4.224997 45 H 3.301556 1.091498 2.176594 2.730010 4.173125 46 H 6.055744 4.217261 2.780182 2.167488 1.092404 47 H 6.834429 4.708818 3.511356 2.171037 1.093014 48 H 5.861761 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719759 3.026621 2.501583 3.716314 1.402132 22 C 5.975489 4.403886 3.772468 2.451255 2.423250 23 C 6.322951 5.203984 4.267896 1.429100 2.799061 24 C 5.540317 4.941791 3.762217 2.451888 2.423444 25 C 4.157097 3.761967 2.484976 3.717585 1.401496 26 C 3.860786 6.241048 5.752083 10.290043 6.760422 27 C 4.869610 7.232941 6.550392 10.525408 7.367876 28 C 6.123985 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983445 8.548522 12.909427 9.544152 30 C 5.868157 8.211955 7.959617 12.727803 9.090937 31 C 4.526455 6.850063 6.606927 11.486449 7.762237 32 H 6.751973 7.919931 7.032492 8.868929 7.123435 33 H 5.723518 7.622197 7.212807 11.277775 8.073478 34 H 2.436185 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214652 6.603664 2.938677 37 H 4.826334 2.738683 2.728250 4.582033 2.162193 38 H 6.863802 5.067703 4.646990 2.672757 3.406914 39 H 6.182555 5.881285 4.631996 2.674342 3.407062 40 H 3.777507 4.032295 2.684770 4.592372 2.151113 41 H 4.887104 7.130761 6.272195 9.761656 6.903004 42 H 7.638113 10.050433 9.625274 13.927484 10.614803 43 H 6.513102 8.771919 8.661002 13.621291 9.867024 44 H 3.381932 5.137879 5.005721 9.878825 6.125901 45 H 2.550382 3.917359 3.530036 8.124271 4.475612 46 H 2.764064 4.794653 4.184801 8.566133 5.079883 47 H 2.689892 4.481069 4.392492 9.426417 5.577318 48 H 3.434239 5.704166 5.400073 10.234690 6.522224 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033784 9.075266 9.029449 7.920548 6.709395 27 C 8.700381 9.608579 9.363335 8.141098 7.055672 28 C 10.083193 10.991819 10.722637 9.478804 8.417613 29 C 10.843168 11.851458 11.708760 10.519749 9.377251 30 C 10.324456 11.432528 11.452550 10.358154 9.126895 31 C 8.970374 10.102102 10.183129 9.140823 7.877972 32 H 7.902004 8.349413 8.074876 7.306822 6.799982 33 H 9.095451 10.057646 10.110029 9.201395 8.145092 34 H 5.110584 6.003488 5.847817 4.729482 3.537597 35 H 6.800736 8.070154 8.398355 7.541222 6.166399 36 H 2.928703 4.249047 5.271936 5.285651 4.289519 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253193 9.046741 8.670193 7.395961 6.411842 42 H 11.920656 12.917994 12.746563 11.537070 10.416424 43 H 11.053956 12.214245 12.317443 11.269086 10.005219 44 H 7.092592 8.250103 8.560374 7.781433 6.545132 45 H 5.418995 6.519396 6.815962 6.094606 4.903510 46 H 6.435288 7.421497 7.300191 6.144118 4.914730 47 H 6.773055 7.928164 8.083027 7.119462 5.808738 48 H 7.826869 8.928790 8.928325 7.816200 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632369 5.619158 6.445108 7.211846 7.222902 33 H 3.133932 3.638417 4.047211 4.051539 3.593580 34 H 3.193905 3.608861 4.993664 5.875490 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295016 8.309026 9.596138 10.023516 9.207204 37 H 8.337206 9.144830 10.514370 11.160490 10.517383 38 H 10.054514 10.633263 12.018611 12.848782 12.383770 39 H 8.143513 8.179303 9.463103 10.596733 10.576997 40 H 5.888120 6.118045 7.457732 8.466618 8.308272 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976793 4.043475 45 H 3.459559 4.486999 5.711448 6.133492 5.428806 46 H 3.321162 3.652276 4.735095 5.441103 5.223921 47 H 4.005066 4.724219 5.637663 5.959446 5.405797 48 H 2.663179 3.187430 3.925583 4.235470 3.849013 31 32 33 34 35 31 C 0.000000 32 H 6.483093 0.000000 33 H 3.099036 4.160671 0.000000 34 H 4.432176 4.992598 4.943464 0.000000 35 H 2.826887 7.117660 4.779485 3.483022 0.000000 36 H 7.847488 8.722828 8.547683 5.226740 5.203740 37 H 9.140242 8.363634 9.278261 5.640312 6.814245 38 H 11.037464 9.107761 10.902370 7.027945 8.939604 39 H 9.436721 7.355908 9.471039 5.015970 8.079450 40 H 7.118461 6.432019 7.550244 2.749078 5.623585 41 H 3.368667 5.273191 4.193580 3.168536 4.519165 42 H 3.389583 7.994780 4.818561 6.929466 6.058259 43 H 2.135477 8.013890 4.107961 6.553552 4.569804 44 H 2.800644 5.152353 2.688995 3.638213 2.564084 45 H 4.101925 4.590902 3.792131 2.551069 3.022424 46 H 4.247330 7.394415 6.229612 2.649474 3.061933 47 H 4.426931 8.580169 6.823545 3.884175 2.514479 48 H 3.065669 7.872808 5.720508 3.745647 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306845 0.000000 38 H 4.709203 2.457821 0.000000 39 H 6.300259 4.958166 4.303582 0.000000 40 H 4.761556 4.298864 4.957515 2.473736 0.000000 41 H 8.207776 8.808588 10.093151 7.332164 5.429162 42 H 11.086561 12.243703 13.920564 11.572727 9.485706 43 H 9.717753 11.163481 13.134151 11.540338 9.228525 44 H 6.028977 7.106494 9.059779 8.294941 6.099156 45 H 4.822917 5.523298 7.340199 6.664950 4.587882 46 H 5.806154 6.871086 8.446836 6.371410 4.035815 47 H 5.371774 6.958748 8.857333 7.538868 5.152550 48 H 6.700818 8.106798 9.918425 8.081805 5.696722 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469433 5.976518 4.522263 0.000000 45 H 4.562975 7.192362 6.079096 1.773114 0.000000 46 H 3.491168 6.396885 6.059438 4.762531 4.399949 47 H 4.892505 6.874090 5.986094 4.910845 4.820450 48 H 3.549986 5.132951 4.547079 4.414829 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918380825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2415 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2208 1157. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000075 -0.000000339 -0.000000178 2 9 0.000000109 0.000000420 0.000000247 3 9 0.000000355 0.000001085 0.000000324 4 8 0.000000123 0.000000185 -0.000000224 5 7 -0.000000160 -0.000000083 0.000000370 6 7 -0.000000068 0.000000090 0.000000942 7 7 -0.000000223 0.000000173 0.000000947 8 7 -0.000000039 -0.000000174 -0.000000412 9 7 -0.000000425 -0.000001049 -0.000000561 10 6 -0.000000022 -0.000000070 0.000000509 11 6 0.000000070 0.000000504 0.000000908 12 6 0.000000155 -0.000000038 0.000000211 13 6 0.000000154 0.000000317 0.000000196 14 6 0.000000158 0.000000007 -0.000000186 15 6 0.000000151 0.000000324 -0.000000332 16 6 -0.000000017 -0.000000159 -0.000000301 17 6 -0.000000199 -0.000000470 -0.000000559 18 6 -0.000000253 -0.000000525 -0.000000051 19 6 -0.000000252 -0.000001056 -0.000000466 20 6 -0.000000200 -0.000000552 -0.000000407 21 6 -0.000000317 -0.000000825 -0.000000488 22 6 -0.000000281 -0.000000986 -0.000000518 23 6 -0.000000336 -0.000000827 -0.000000357 24 6 -0.000000275 -0.000000549 -0.000000519 25 6 -0.000000062 -0.000000517 -0.000000383 26 6 0.000000231 0.000000490 0.000000167 27 6 0.000000313 0.000000615 0.000000189 28 6 0.000000292 0.000000926 0.000000217 29 6 0.000000416 0.000000984 0.000000374 30 6 0.000000305 0.000000796 0.000000378 31 6 0.000000097 0.000000647 0.000000110 32 1 -0.000000168 -0.000000026 0.000000879 33 1 0.000000034 0.000000382 0.000000802 34 1 -0.000000025 -0.000000031 0.000000167 35 1 0.000000087 0.000000217 -0.000000122 36 1 -0.000000175 -0.000000756 -0.000000496 37 1 -0.000000329 -0.000000925 -0.000000417 38 1 -0.000000416 -0.000001166 -0.000000472 39 1 -0.000000126 -0.000000516 -0.000000421 40 1 -0.000000058 -0.000000280 -0.000000400 41 1 0.000000211 0.000000614 0.000000183 42 1 0.000000435 0.000001164 0.000000450 43 1 0.000000295 0.000000867 0.000000403 44 1 -0.000000031 0.000000092 0.000000323 45 1 -0.000000160 -0.000000092 0.000000327 46 1 0.000000227 0.000000332 -0.000000427 47 1 0.000000203 0.000000260 -0.000000575 48 1 0.000000277 0.000000520 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001166 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000052 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= 3.73D-11 DEPred=-1.13D-11 R=-3.30D+00 Trust test=-3.30D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 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 --- 0.00219 0.00305 0.00328 0.00410 0.00766 Eigenvalues --- 0.00961 0.00990 0.01181 0.01438 0.01650 Eigenvalues --- 0.01805 0.01900 0.02042 0.02074 0.02078 Eigenvalues --- 0.02139 0.02151 0.02174 0.02185 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02261 0.02265 0.02281 0.02294 0.02423 Eigenvalues --- 0.02430 0.02501 0.03155 0.04628 0.04720 Eigenvalues --- 0.04897 0.05034 0.05466 0.05560 0.05594 Eigenvalues --- 0.05821 0.05911 0.06050 0.06696 0.07398 Eigenvalues --- 0.07449 0.08476 0.08844 0.09779 0.12716 Eigenvalues --- 0.15040 0.15275 0.15841 0.15895 0.15933 Eigenvalues --- 0.15970 0.16001 0.16003 0.16008 0.16020 Eigenvalues --- 0.16030 0.16049 0.16146 0.16940 0.18427 Eigenvalues --- 0.19052 0.19553 0.20899 0.21687 0.22116 Eigenvalues --- 0.22246 0.22824 0.23000 0.23464 0.23831 Eigenvalues --- 0.24089 0.24500 0.24731 0.24929 0.24984 Eigenvalues --- 0.25057 0.25294 0.25742 0.25855 0.26823 Eigenvalues --- 0.27275 0.28358 0.29457 0.30297 0.30694 Eigenvalues --- 0.32777 0.33587 0.34444 0.34477 0.34536 Eigenvalues --- 0.34596 0.34703 0.34813 0.34824 0.35343 Eigenvalues --- 0.35420 0.35460 0.35476 0.35497 0.35503 Eigenvalues --- 0.35711 0.35905 0.35996 0.36566 0.37113 Eigenvalues --- 0.39493 0.40864 0.41516 0.41986 0.42435 Eigenvalues --- 0.42906 0.43902 0.45494 0.45904 0.46670 Eigenvalues --- 0.46795 0.46948 0.47033 0.47560 0.47786 Eigenvalues --- 0.48079 0.48421 0.49364 0.50963 0.51741 Eigenvalues --- 0.52650 0.53922 0.54365 0.56470 0.59622 Eigenvalues --- 0.63793 0.67980 1.26631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.48326581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18682045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10934 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15863 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11195 0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57248 0.00000 0.00000 0.00002 0.00002 -1.57246 D15 2.56491 0.00000 0.00000 0.00002 0.00002 2.56493 D16 0.52383 0.00000 0.00000 0.00002 0.00002 0.52385 D17 1.52622 0.00000 0.00000 0.00002 0.00002 1.52624 D18 -0.61958 0.00000 0.00000 0.00002 0.00002 -0.61956 D19 -2.66066 0.00000 0.00000 0.00002 0.00002 -2.66063 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 0.00000 0.00000 -0.00000 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0.00000 3.14116 D85 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 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3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.342771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974694 6.690762 2 9 0 -2.005712 10.809886 2.800684 3 9 0 2.376885 9.376347 -0.045204 4 8 0 1.082205 8.429156 4.468246 5 7 0 1.113723 11.197466 5.094416 6 7 0 2.110732 10.925704 5.960567 7 7 0 2.709664 12.600577 4.564305 8 7 0 -0.487484 7.381425 6.489831 9 7 0 3.762022 4.214159 11.976207 10 6 0 3.041269 11.791818 5.602521 11 6 0 1.488452 12.192845 4.270744 12 6 0 -0.111224 10.433393 5.111896 13 6 0 -0.056026 9.193827 4.178893 14 6 0 -1.351084 8.339117 4.375555 15 6 0 -1.359634 7.114137 3.454090 16 6 0 -1.472870 7.892051 5.805472 17 6 0 -2.183144 7.278345 8.048182 18 6 0 -0.863338 7.033939 7.768629 19 6 0 2.979134 4.695365 11.264641 20 6 0 0.124099 6.441114 8.680367 21 6 0 -0.114186 6.366102 10.060065 22 6 0 0.815957 5.792543 10.910350 23 6 0 2.015207 5.286087 10.390444 24 6 0 2.268730 5.363306 9.014988 25 6 0 1.329038 5.936199 8.173047 26 6 0 0.063086 9.648903 2.729765 27 6 0 1.179773 9.297356 1.971191 28 6 0 1.290970 9.730394 0.659124 29 6 0 0.322974 10.513904 0.051133 30 6 0 -0.795759 10.871924 0.795768 31 6 0 -0.904813 10.438425 2.106543 32 1 0 3.992243 11.844993 6.115367 33 1 0 0.847734 12.585392 3.493335 34 1 0 0.913500 7.994714 5.326202 35 1 0 -2.211898 8.970711 4.138445 36 1 0 -2.733200 7.070681 8.954776 37 1 0 -1.027589 6.775005 10.479592 38 1 0 0.624872 5.741266 11.976804 39 1 0 3.197435 4.972026 8.613621 40 1 0 1.520210 5.990310 7.107173 41 1 0 1.956275 8.687228 2.415418 42 1 0 0.444784 10.833874 -0.977525 43 1 0 -1.585662 11.482753 0.372737 44 1 0 -0.939446 11.086307 4.831000 45 1 0 -0.257528 10.108588 6.143626 46 1 0 -0.475112 6.499508 3.636290 47 1 0 -2.250840 6.507576 3.634408 48 1 0 -1.360413 7.421569 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436660 3.891311 5.597119 2.838419 0.000000 6 N 5.915079 5.190701 6.208110 3.085067 1.348369 7 N 7.622594 5.343380 5.635066 4.478684 2.190152 8 N 2.553890 5.260148 7.408846 2.765586 4.367289 9 N 9.343900 12.687024 13.156030 9.017599 10.155743 10 C 7.197945 5.855468 6.178406 4.053642 2.080111 11 C 6.593027 4.035199 5.229663 3.790699 1.345227 12 C 4.083229 3.012064 5.822689 2.419819 1.443817 13 C 4.030934 2.883121 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713297 3.808269 5.596805 2.953026 5.047944 16 C 1.735558 4.222136 7.159201 2.933439 4.256975 17 C 1.713547 6.327677 9.523569 4.980242 5.912155 18 C 2.541054 6.343758 8.777352 4.077289 5.328709 19 C 8.184603 11.570420 12.255076 7.983139 9.155804 20 C 3.980310 7.628429 9.477669 4.755232 6.038317 21 C 4.696555 8.719157 10.834365 6.079143 7.036157 22 C 6.070422 9.944960 11.632038 6.965868 7.945246 23 C 6.760362 10.211983 11.214446 6.769180 7.987802 24 C 6.292555 9.303422 9.909757 5.610716 7.123366 25 C 4.977691 7.983462 8.970633 4.472282 6.099611 26 C 5.258509 2.373360 3.623314 2.355569 3.015536 27 C 6.417900 3.622585 2.346308 2.645483 3.656408 28 C 7.586999 4.076726 1.341878 4.030659 4.674990 29 C 7.831496 3.615303 2.349865 4.943025 5.150460 30 C 6.916895 2.342547 3.606890 4.793846 4.714920 31 C 5.596668 1.353438 4.065411 3.682804 3.684836 32 H 7.980655 6.930659 6.830536 4.780091 3.122100 33 H 6.782816 3.431376 5.015728 4.275480 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217365 35 H 2.840965 2.283568 6.222892 3.354573 4.114860 36 H 2.448669 7.237661 10.603241 6.044147 6.836048 37 H 4.420604 8.729411 11.363483 6.582075 7.289958 38 H 6.768008 10.807963 12.681169 7.988263 8.796383 39 H 7.118212 9.743900 9.749184 5.797420 7.448675 40 H 4.920739 7.362491 7.959625 3.619910 5.597400 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865273 4.503374 2.593572 5.987103 6.119489 43 H 7.356766 2.554236 4.507039 5.763260 5.446313 44 H 4.151761 2.309873 6.139982 3.358440 2.072980 45 H 3.489191 3.837086 6.765938 2.724385 2.041280 46 H 4.206829 4.649767 5.473891 2.615516 5.169268 47 H 3.464309 4.389197 6.571547 3.936615 5.953736 48 H 4.608593 3.471786 4.877947 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426370 6.416303 0.000000 9 N 9.162943 11.241697 7.628250 0.000000 10 C 1.320702 1.357182 5.717603 9.927955 0.000000 11 C 2.201903 1.320524 5.654947 11.322663 2.084632 12 C 2.428930 3.599160 3.369686 10.039904 3.467600 13 C 3.296755 4.404943 2.968398 10.008630 4.285967 14 C 4.602919 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920461 3.169828 10.357013 6.772327 16 C 4.697798 6.419058 1.303868 8.888698 5.968822 17 C 6.008222 8.025156 2.305287 7.756521 7.324425 18 C 5.221112 7.349931 1.377438 6.859215 6.524983 19 C 8.228271 10.366267 6.483145 1.162239 9.078718 20 C 5.608526 7.846406 2.461030 5.390397 6.827375 21 C 6.522738 8.777595 3.730523 4.829850 7.698376 22 C 7.247491 9.497775 4.874884 3.508082 8.313626 23 C 7.172044 9.376989 5.086127 2.591339 8.142577 24 C 6.347812 8.507708 4.248051 3.509883 7.318983 25 C 5.513735 7.703446 2.867342 4.832066 6.620243 26 C 4.032512 4.368328 4.425232 11.345275 4.659870 27 C 4.408324 4.469460 5.183498 11.515523 4.782684 28 C 5.496005 5.049860 6.532816 12.830094 5.634731 29 C 6.187654 5.515362 7.205976 13.918377 6.311901 30 C 5.926696 5.429374 6.685878 13.787727 6.218831 31 C 4.917769 4.876468 5.360281 12.567064 5.442894 32 H 2.099795 2.149816 6.334951 9.624556 1.081753 33 H 3.230629 2.148021 6.151672 12.269056 3.144841 34 H 3.229007 5.002066 1.921695 8.162673 4.361394 35 H 5.082052 6.130176 3.320910 10.942715 6.139864 36 H 6.876784 8.915198 3.348994 7.712111 8.177485 37 H 6.891947 9.104667 4.071566 5.633663 8.093815 38 H 8.079684 10.312209 5.833896 3.489092 9.114804 39 H 6.608018 8.650414 4.888182 3.492865 7.456587 40 H 5.101130 7.181685 2.519355 5.646940 6.183453 41 H 4.195558 4.527650 4.927263 10.708770 4.579663 42 H 7.135891 6.242019 8.279488 14.920585 7.138375 43 H 6.722907 6.104802 7.446188 14.699344 6.989611 44 H 3.256578 3.959816 4.084377 10.971974 4.115712 45 H 2.511939 4.184314 2.758651 9.215209 3.742742 46 H 5.628504 6.944570 2.986742 9.629659 6.651282 47 H 6.629794 7.911762 3.467921 10.535649 7.733247 48 H 6.080008 6.931682 4.176793 11.319266 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879778 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204301 4.782150 4.813013 3.912257 4.670204 18 C 6.661863 4.379519 4.266505 3.668016 4.343729 19 C 10.360932 8.962787 8.925030 8.915561 9.256353 20 C 7.374865 5.359818 5.279501 4.930516 5.474339 21 C 8.368728 6.405251 6.525917 6.142993 6.763845 22 C 9.246647 7.484599 7.592206 7.340617 7.878808 23 C 9.242916 7.673300 7.625208 7.538688 7.927441 24 C 8.352202 6.826719 6.592813 6.594153 6.866878 25 C 7.375567 5.627589 5.337022 5.232401 5.557432 26 C 3.298170 2.514032 1.523567 2.534569 2.995633 27 C 3.710402 3.580682 2.532167 3.620004 3.662517 28 C 4.375667 4.720967 3.806715 4.767385 4.656429 29 C 4.688528 5.079993 4.350247 5.121795 5.096048 30 C 4.363245 4.392022 3.848214 4.420222 4.637412 31 C 3.672802 3.108368 2.562050 3.123245 3.615748 32 H 3.129313 4.453988 5.212206 6.623387 7.622728 33 H 1.081194 2.858398 3.576239 4.862506 5.899885 34 H 4.366791 2.653892 1.922023 2.480058 3.073655 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123981 5.740237 5.872314 4.948580 5.669755 37 H 8.615871 6.560159 6.818609 6.309546 7.041515 38 H 10.087220 8.347746 8.555187 8.272378 8.857748 39 H 8.597757 7.282571 6.933644 7.070187 7.209458 40 H 6.820393 5.136505 4.617560 4.606839 4.785551 41 H 3.993800 3.820293 2.723204 3.860304 3.814277 42 H 5.520904 6.127853 5.434079 6.172877 6.060658 43 H 5.014865 5.072944 4.697425 5.095098 5.350760 44 H 2.726353 1.091399 2.187957 2.814947 4.224994 45 H 3.301553 1.091499 2.176595 2.730013 4.173126 46 H 6.055757 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760421 27 C 4.869612 7.232942 6.550393 10.525409 7.367877 28 C 6.123987 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983443 8.548522 12.909428 9.544152 30 C 5.868156 8.211951 7.959615 12.727804 9.090935 31 C 4.526454 6.850058 6.606925 11.486450 7.762236 32 H 6.751981 7.919940 7.032509 8.868968 7.123459 33 H 5.723516 7.622178 7.212804 11.277792 8.073481 34 H 2.436186 4.184682 3.169494 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826330 2.738689 2.728250 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881281 4.631995 2.674342 3.407062 40 H 3.777509 4.032290 2.684769 4.592372 2.151113 41 H 4.887107 7.130762 6.272196 9.761657 6.903005 42 H 7.638113 10.050432 9.625274 13.927485 10.614803 43 H 6.513100 8.771915 8.661000 13.621291 9.867022 44 H 3.381924 5.137861 5.005711 9.878823 6.125893 45 H 2.550381 3.917347 3.530029 8.124270 4.475607 46 H 2.764064 4.794658 4.184801 8.566124 5.079879 47 H 2.689893 4.481079 4.392494 9.426409 5.577316 48 H 3.434239 5.704171 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033773 9.075258 9.029449 7.920558 6.709406 27 C 8.700372 9.608571 9.363336 8.141109 7.055684 28 C 10.083184 10.991812 10.722638 9.478815 8.417624 29 C 10.843158 11.851450 11.708760 10.519758 9.377261 30 C 10.324445 11.432519 11.452550 10.358163 9.126904 31 C 8.970363 10.102093 10.183129 9.140832 7.877982 32 H 7.902002 8.349419 8.074912 7.306884 6.800041 33 H 9.095428 10.057630 10.110043 9.201435 8.145129 34 H 5.110575 6.003480 5.847817 4.729492 3.537609 35 H 6.800733 8.070152 8.398355 7.541224 6.166401 36 H 2.928707 4.249049 5.271934 5.285646 4.289514 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253185 9.046734 8.670195 7.395973 6.411855 42 H 11.920647 12.917986 12.746564 11.537080 10.416434 43 H 11.053944 12.214236 12.317443 11.269094 10.005228 44 H 7.092567 8.250083 8.560371 7.781445 6.545144 45 H 5.418971 6.519377 6.815960 6.094620 4.903527 46 H 6.435289 7.421496 7.300183 6.144104 4.914716 47 H 6.773063 7.928168 8.083021 7.119446 5.808722 48 H 7.826870 8.928788 8.928319 7.816190 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632352 5.619131 6.445075 7.211814 7.222877 33 H 3.133956 3.638455 4.047249 4.051566 3.593592 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995286 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207200 37 H 8.337186 9.144812 10.514353 11.160472 10.517363 38 H 10.054500 10.633250 12.018598 12.848768 12.383756 39 H 8.143531 8.179323 9.463122 10.596751 10.577014 40 H 5.888142 6.118068 7.457754 8.466638 8.308290 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428808 46 H 3.321165 3.652281 4.735101 5.441109 5.223926 47 H 4.005068 4.724222 5.637666 5.959450 5.405799 48 H 2.663181 3.187432 3.925587 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483075 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432177 4.992603 4.943486 0.000000 35 H 2.826885 7.117659 4.779480 3.483023 0.000000 36 H 7.847483 8.722837 8.547659 5.226740 5.203741 37 H 9.140222 8.363608 9.278212 5.640296 6.814239 38 H 11.037449 9.107750 10.902339 7.027933 8.939600 39 H 9.436738 7.355995 9.471102 5.015987 8.079453 40 H 7.118480 6.432102 7.550308 2.749106 5.623590 41 H 3.368667 5.273165 4.193620 3.168536 4.519165 42 H 3.389583 7.994745 4.818586 6.929466 6.058258 43 H 2.135477 8.013866 4.107963 6.553553 4.569802 44 H 2.800646 5.152355 2.688981 3.638212 2.564081 45 H 4.101927 4.590909 3.792124 2.551069 3.022429 46 H 4.247333 7.394409 6.229634 2.649469 3.061933 47 H 4.426932 8.580167 6.823555 3.884172 2.514479 48 H 3.065672 7.872796 5.720527 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306858 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300252 4.958166 4.303582 0.000000 40 H 4.761547 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808572 10.093138 7.332184 5.429188 42 H 11.086560 12.243685 13.920551 11.572745 9.485725 43 H 9.717748 11.163461 13.134136 11.540354 9.228542 44 H 6.028958 7.106454 9.059750 8.294965 6.099185 45 H 4.822904 5.523257 7.340171 6.664977 4.587917 46 H 5.806160 6.871092 8.446838 6.371391 4.035792 47 H 5.371786 6.958765 8.857343 7.538845 5.152522 48 H 6.700825 8.106801 9.918426 8.081791 5.696708 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491173 6.396892 6.059442 4.762527 4.399947 47 H 4.892508 6.874094 5.986096 4.910841 4.820452 48 H 3.549987 5.132955 4.547083 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916920020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000015 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2743 2596. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2451 1407. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000061 -0.000000326 -0.000000350 2 9 0.000000155 0.000000415 0.000000237 3 9 0.000000425 0.000001050 0.000000289 4 8 0.000000134 0.000000225 0.000000003 5 7 -0.000000082 0.000000088 0.000000663 6 7 -0.000000127 0.000000004 0.000000482 7 7 0.000000133 0.000000213 0.000001013 8 7 -0.000000059 -0.000000177 -0.000000309 9 7 -0.000000387 -0.000001086 -0.000000536 10 6 -0.000000112 0.000000111 0.000000803 11 6 -0.000000075 0.000000130 0.000000714 12 6 -0.000000032 0.000000048 0.000000298 13 6 0.000000011 0.000000263 0.000000014 14 6 0.000000084 0.000000125 -0.000000179 15 6 0.000000200 0.000000335 -0.000000377 16 6 0.000000015 -0.000000121 -0.000000198 17 6 -0.000000201 -0.000000537 -0.000000421 18 6 -0.000000102 -0.000000452 -0.000000403 19 6 -0.000000328 -0.000000975 -0.000000483 20 6 -0.000000161 -0.000000607 -0.000000394 21 6 -0.000000299 -0.000000857 -0.000000421 22 6 -0.000000319 -0.000000999 -0.000000471 23 6 -0.000000276 -0.000000860 -0.000000468 24 6 -0.000000155 -0.000000601 -0.000000368 25 6 -0.000000170 -0.000000429 -0.000000416 26 6 0.000000163 0.000000471 0.000000180 27 6 0.000000226 0.000000673 0.000000211 28 6 0.000000287 0.000000913 0.000000342 29 6 0.000000382 0.000000971 0.000000349 30 6 0.000000281 0.000000823 0.000000346 31 6 0.000000212 0.000000561 0.000000294 32 1 -0.000000158 -0.000000013 0.000000876 33 1 -0.000000001 0.000000399 0.000000737 34 1 0.000000002 0.000000000 0.000000026 35 1 0.000000096 0.000000174 -0.000000108 36 1 -0.000000240 -0.000000718 -0.000000499 37 1 -0.000000336 -0.000000969 -0.000000426 38 1 -0.000000421 -0.000001185 -0.000000490 39 1 -0.000000145 -0.000000482 -0.000000432 40 1 -0.000000050 -0.000000263 -0.000000367 41 1 0.000000226 0.000000599 0.000000143 42 1 0.000000420 0.000001180 0.000000424 43 1 0.000000303 0.000000877 0.000000384 44 1 -0.000000032 0.000000091 0.000000381 45 1 -0.000000068 -0.000000155 0.000000227 46 1 0.000000190 0.000000308 -0.000000434 47 1 0.000000193 0.000000255 -0.000000567 48 1 0.000000262 0.000000512 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001185 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000024 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= -1.36D-11 DEPred=-1.34D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 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 --- 0.00214 0.00312 0.00326 0.00395 0.00758 Eigenvalues --- 0.00956 0.00985 0.01195 0.01440 0.01651 Eigenvalues --- 0.01805 0.01900 0.02042 0.02074 0.02078 Eigenvalues --- 0.02139 0.02151 0.02174 0.02185 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02235 0.02241 Eigenvalues --- 0.02261 0.02265 0.02282 0.02294 0.02421 Eigenvalues --- 0.02427 0.02501 0.03155 0.04625 0.04726 Eigenvalues --- 0.04898 0.05036 0.05466 0.05554 0.05596 Eigenvalues --- 0.05745 0.05897 0.06053 0.06692 0.07378 Eigenvalues --- 0.07474 0.08480 0.08858 0.09780 0.12726 Eigenvalues --- 0.15045 0.15290 0.15814 0.15905 0.15936 Eigenvalues --- 0.15970 0.16001 0.16002 0.16008 0.16019 Eigenvalues --- 0.16029 0.16050 0.16150 0.16957 0.18397 Eigenvalues --- 0.19136 0.19585 0.20925 0.21679 0.22119 Eigenvalues --- 0.22222 0.22817 0.23001 0.23465 0.23832 Eigenvalues --- 0.24100 0.24508 0.24738 0.24927 0.24983 Eigenvalues --- 0.25057 0.25299 0.25746 0.25872 0.26828 Eigenvalues --- 0.27281 0.28360 0.29458 0.30318 0.30731 Eigenvalues --- 0.32791 0.33601 0.34446 0.34474 0.34538 Eigenvalues --- 0.34602 0.34705 0.34811 0.34830 0.35343 Eigenvalues --- 0.35420 0.35460 0.35475 0.35498 0.35503 Eigenvalues --- 0.35710 0.35910 0.35996 0.36565 0.37092 Eigenvalues --- 0.39494 0.40843 0.41565 0.42000 0.42440 Eigenvalues --- 0.42932 0.43920 0.45501 0.45940 0.46657 Eigenvalues --- 0.46811 0.46953 0.47029 0.47571 0.47755 Eigenvalues --- 0.48080 0.48431 0.49487 0.51095 0.51793 Eigenvalues --- 0.52645 0.53929 0.54346 0.56467 0.59621 Eigenvalues --- 0.63870 0.67974 1.26629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.08819781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13844620D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.933982D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.974688 6.690761 2 9 0 -2.005713 10.809891 2.800685 3 9 0 2.376877 9.376339 -0.045208 4 8 0 1.082202 8.429157 4.468246 5 7 0 1.113728 11.197462 5.094418 6 7 0 2.110726 10.925702 5.960581 7 7 0 2.709684 12.600556 4.564307 8 7 0 -0.487485 7.381431 6.489832 9 7 0 3.762029 4.214172 11.976208 10 6 0 3.041273 11.791807 5.602535 11 6 0 1.488472 12.192828 4.270738 12 6 0 -0.111224 10.433396 5.111894 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351088 8.339122 4.375556 15 6 0 -1.359642 7.114142 3.454090 16 6 0 -1.472872 7.892054 5.805473 17 6 0 -2.183147 7.278339 8.048180 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979140 4.695376 11.264641 20 6 0 0.124099 6.441116 8.680366 21 6 0 -0.114195 6.366083 10.060062 22 6 0 0.815950 5.792526 10.910347 23 6 0 2.015211 5.286095 10.390444 24 6 0 2.268743 5.363334 9.014991 25 6 0 1.329049 5.936223 8.173050 26 6 0 0.063082 9.648904 2.729764 27 6 0 1.179768 9.297353 1.971188 28 6 0 1.290964 9.730389 0.659121 29 6 0 0.322970 10.513902 0.051131 30 6 0 -0.795762 10.871925 0.795767 31 6 0 -0.904815 10.438427 2.106543 32 1 0 3.992242 11.844981 6.115390 33 1 0 0.847764 12.585372 3.493318 34 1 0 0.913497 7.994716 5.326202 35 1 0 -2.211901 8.970717 4.138449 36 1 0 -2.733203 7.070671 8.954773 37 1 0 -1.027607 6.774966 10.479587 38 1 0 0.624857 5.741233 11.976799 39 1 0 3.197457 4.972072 8.613625 40 1 0 1.520229 5.990350 7.107178 41 1 0 1.956269 8.687223 2.415415 42 1 0 0.444779 10.833870 -0.977528 43 1 0 -1.585664 11.482755 0.372736 44 1 0 -0.939442 11.086314 4.830997 45 1 0 -0.257530 10.108592 6.143624 46 1 0 -0.475120 6.499511 3.636288 47 1 0 -2.250849 6.507583 3.634410 48 1 0 -1.360423 7.421575 2.405473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907971 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436666 3.891315 5.597123 2.838415 0.000000 6 N 5.915078 5.190705 6.208128 3.085071 1.348369 7 N 7.622601 5.343389 5.635065 4.478671 2.190152 8 N 2.553890 5.260149 7.408844 2.765584 4.367283 9 N 9.343900 12.687024 13.156027 9.017598 10.155731 10 C 7.197946 5.855475 6.178422 4.053639 2.080111 11 C 6.593038 4.035207 5.229652 3.790684 1.345227 12 C 4.083237 3.012063 5.822690 2.419818 1.443817 13 C 4.030936 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875091 2.436718 3.842159 15 C 3.713291 3.808268 5.596803 2.953028 5.047943 16 C 1.735557 4.222138 7.159200 2.933438 4.256974 17 C 1.713547 6.327681 9.523568 4.980242 5.912159 18 C 2.541054 6.343760 8.777350 4.077289 5.328707 19 C 8.184604 11.570419 12.255073 7.983138 9.155793 20 C 3.980310 7.628430 9.477668 4.755232 6.038313 21 C 4.696554 8.719164 10.834370 6.079149 7.036166 22 C 6.070422 9.944966 11.632041 6.965872 7.945252 23 C 6.760363 10.211983 11.214443 6.769179 7.987793 24 C 6.292556 9.303416 9.909748 5.610708 7.123342 25 C 4.977692 7.983456 8.970624 4.472273 6.099588 26 C 5.258511 2.373359 3.623314 2.355569 3.015539 27 C 6.417900 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341879 4.030659 4.674994 29 C 7.831497 3.615303 2.349865 4.943025 5.150465 30 C 6.916898 2.342547 3.606890 4.793846 4.714925 31 C 5.596671 1.353438 4.065411 3.682803 3.684840 32 H 7.980652 6.930667 6.830561 4.780091 3.122100 33 H 6.782833 3.431384 5.015699 4.275461 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217359 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237666 10.603239 6.044148 6.836053 37 H 4.420603 8.729424 11.363492 6.582087 7.289981 38 H 6.768007 10.807972 12.681176 7.988271 8.796397 39 H 7.118213 9.743890 9.749170 5.797406 7.448640 40 H 4.920741 7.362480 7.959610 3.619891 5.597362 41 H 6.556613 4.511258 2.589683 2.246042 3.766727 42 H 8.865274 4.503374 2.593573 5.987103 6.119495 43 H 7.356770 2.554236 4.507039 5.763260 5.446319 44 H 4.151775 2.309872 6.139981 3.358440 2.072981 45 H 3.489197 3.837083 6.765939 2.724385 2.041279 46 H 4.206823 4.649766 5.473887 2.615519 5.169267 47 H 3.464300 4.389197 6.571545 3.936617 5.953735 48 H 4.608588 3.471783 4.877946 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426361 6.416292 0.000000 9 N 9.162925 11.241670 7.628251 0.000000 10 C 1.320702 1.357182 5.717592 9.927928 0.000000 11 C 2.201903 1.320524 5.654939 11.322644 2.084633 12 C 2.428929 3.599160 3.369685 10.039902 3.467600 13 C 3.296759 4.404940 2.968398 10.008630 4.285968 14 C 4.602919 5.889424 2.476519 10.046347 5.720083 15 C 5.731836 6.920457 3.169831 10.357018 6.772327 16 C 4.697793 6.419055 1.303868 8.888699 5.968817 17 C 6.008217 8.025158 2.305287 7.756522 7.324421 18 C 5.221104 7.349925 1.377438 6.859216 6.524973 19 C 8.228254 10.366241 6.483146 1.162239 9.078692 20 C 5.608514 7.846394 2.461030 5.390397 6.827360 21 C 6.522741 8.777601 3.730525 4.829849 7.698377 22 C 7.247491 9.497774 4.874886 3.508082 8.313621 23 C 7.172028 9.376967 5.086128 2.591339 8.142554 24 C 6.347781 8.507667 4.248050 3.509883 7.318943 25 C 5.513704 7.703409 2.867341 4.832066 6.620205 26 C 4.032523 4.368329 4.425231 11.345274 4.659879 27 C 4.408339 4.469458 5.183496 11.515521 4.782696 28 C 5.496022 5.049861 6.532815 12.830092 5.634746 29 C 6.187669 5.515368 7.205975 13.918375 6.311917 30 C 5.926708 5.429383 6.685877 13.787725 6.218845 31 C 4.917778 4.876475 5.360281 12.567063 5.442905 32 H 2.099795 2.149816 6.334938 9.624522 1.081753 33 H 3.230629 2.148021 6.151666 12.269040 3.144841 34 H 3.229005 5.002053 1.921693 8.162672 4.361387 35 H 5.082050 6.130178 3.320910 10.942715 6.139864 36 H 6.876780 8.915203 3.348994 7.712113 8.177482 37 H 6.891964 9.104690 4.071569 5.633662 8.093832 38 H 8.079691 10.312219 5.833897 3.489092 9.114810 39 H 6.607976 8.650357 4.888180 3.492866 7.456531 40 H 5.101085 7.181630 2.519352 5.646940 6.183399 41 H 4.195574 4.527642 4.927261 10.708768 4.579673 42 H 7.135907 6.242027 8.279488 14.920583 7.138392 43 H 6.722917 6.104814 7.446189 14.699343 6.989625 44 H 3.256576 3.959820 4.084380 10.971973 4.115712 45 H 2.511934 4.184314 2.758650 9.215208 3.742739 46 H 5.628508 6.944562 2.986746 9.629666 6.651282 47 H 6.629795 7.911758 3.467924 10.535655 7.733246 48 H 6.080015 6.931679 4.176796 11.319272 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879772 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965394 2.519490 1.503118 2.479308 17 C 7.204308 4.782157 4.813016 3.912256 4.670201 18 C 6.661861 4.379523 4.266507 3.668016 4.343729 19 C 10.360915 8.962785 8.925030 8.915562 9.256358 20 C 7.374858 5.359820 5.279502 4.930517 5.474341 21 C 8.368738 6.405264 6.525924 6.142996 6.763844 22 C 9.246651 7.484609 7.592212 7.340619 7.878809 23 C 9.242902 7.673299 7.625208 7.538689 7.927446 24 C 8.352170 6.826707 6.592807 6.594152 6.866886 25 C 7.375538 5.627577 5.337015 5.232401 5.557439 26 C 3.298164 2.514032 1.523566 2.534569 2.995632 27 C 3.710391 3.580683 2.532167 3.620003 3.662515 28 C 4.375659 4.720968 3.806714 4.767384 4.656427 29 C 4.688525 5.079993 4.350247 5.121795 5.096045 30 C 4.363247 4.392021 3.848214 4.420222 4.637410 31 C 3.672804 3.108368 2.562049 3.123245 3.615746 32 H 3.129314 4.453988 5.212209 6.623386 7.622730 33 H 1.081194 2.858399 3.576229 4.862503 5.899875 34 H 4.366778 2.653891 1.922022 2.480058 3.073658 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123990 5.740245 5.872317 4.948580 5.669750 37 H 8.615897 6.560182 6.818623 6.309550 7.041512 38 H 10.087234 8.347761 8.555195 8.272381 8.857747 39 H 8.597711 7.282551 6.933632 7.070185 7.209468 40 H 6.820347 5.136482 4.617544 4.606837 4.785563 41 H 3.993785 3.820294 2.723205 3.860303 3.814275 42 H 5.520902 6.127853 5.434079 6.172877 6.060656 43 H 5.014871 5.072943 4.697424 5.095098 5.350758 44 H 2.726359 1.091399 2.187958 2.814950 4.224996 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055748 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451888 2.423444 25 C 4.157097 3.761966 2.484976 3.717585 1.401496 26 C 3.860786 6.241048 5.752082 10.290042 6.760421 27 C 4.869611 7.232942 6.550392 10.525407 7.367876 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909426 9.544152 30 C 5.868157 8.211954 7.959616 12.727802 9.090936 31 C 4.526455 6.850061 6.606926 11.486449 7.762237 32 H 6.751974 7.919932 7.032495 8.868936 7.123439 33 H 5.723517 7.622191 7.212805 11.277777 8.073478 34 H 2.436185 4.184682 3.169493 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826333 2.738685 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777508 4.032293 2.684770 4.592372 2.151113 41 H 4.887105 7.130762 6.272195 9.761655 6.903004 42 H 7.638113 10.050433 9.625274 13.927483 10.614803 43 H 6.513102 8.771918 8.661001 13.621290 9.867023 44 H 3.381930 5.137873 5.005718 9.878823 6.125898 45 H 2.550381 3.917355 3.530033 8.124269 4.475610 46 H 2.764064 4.794655 4.184802 8.566130 5.079882 47 H 2.689893 4.481073 4.392493 9.426415 5.577318 48 H 3.434239 5.704168 5.400073 10.234688 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033779 9.075263 9.029448 7.920551 6.709399 27 C 8.700377 9.608576 9.363334 8.141101 7.055676 28 C 10.083190 10.991816 10.722636 9.478807 8.417616 29 C 10.843164 11.851455 11.708759 10.519751 9.377254 30 C 10.324452 11.432525 11.452550 10.358156 9.126898 31 C 8.970370 10.102098 10.183128 9.140826 7.877975 32 H 7.901999 8.349410 8.074883 7.306838 6.799998 33 H 9.095441 10.057638 10.110031 9.201407 8.145103 34 H 5.110580 6.003484 5.847816 4.729485 3.537600 35 H 6.800735 8.070153 8.398355 7.541223 6.166400 36 H 2.928705 4.249048 5.271936 5.285649 4.289517 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253190 9.046738 8.670193 7.395964 6.411846 42 H 11.920653 12.917990 12.746562 11.537072 10.416427 43 H 11.053951 12.214241 12.317442 11.269088 10.005222 44 H 7.092583 8.250096 8.560372 7.781437 6.545136 45 H 5.418985 6.519388 6.815960 6.094610 4.903515 46 H 6.435289 7.421498 7.300189 6.144114 4.914726 47 H 6.773058 7.928166 8.083025 7.119457 5.808732 48 H 7.826870 8.928790 8.928323 7.816197 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632363 5.619148 6.445096 7.211835 7.222894 33 H 3.133940 3.638430 4.047224 4.051548 3.593585 34 H 3.193906 3.608862 4.993664 5.875491 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295015 8.309026 9.596138 10.023516 9.207203 37 H 8.337199 9.144823 10.514364 11.160483 10.517375 38 H 10.054509 10.633257 12.018606 12.848776 12.383765 39 H 8.143518 8.179309 9.463109 10.596739 10.577002 40 H 5.888127 6.118053 7.457740 8.466625 8.308278 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921158 4.976792 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652278 4.735097 5.441105 5.223923 47 H 4.005067 4.724220 5.637664 5.959448 5.405798 48 H 2.663180 3.187431 3.925585 4.235472 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483087 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992598 4.943471 0.000000 35 H 2.826886 7.117659 4.779484 3.483022 0.000000 36 H 7.847486 8.722829 8.547675 5.226740 5.203740 37 H 9.140235 8.363621 9.278243 5.640306 6.814243 38 H 11.037458 9.107751 10.902356 7.027940 8.939603 39 H 9.436726 7.355933 9.471058 5.015975 8.079451 40 H 7.118467 6.432044 7.550265 2.749087 5.623587 41 H 3.368667 5.273181 4.193592 3.168536 4.519165 42 H 3.389583 7.994768 4.818570 6.929466 6.058259 43 H 2.135477 8.013883 4.107963 6.553552 4.569803 44 H 2.800644 5.152354 2.688990 3.638212 2.564083 45 H 4.101926 4.590905 3.792128 2.551069 3.022425 46 H 4.247330 7.394411 6.229620 2.649473 3.061933 47 H 4.426931 8.580167 6.823549 3.884174 2.514479 48 H 3.065670 7.872803 5.720515 3.745646 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306850 0.000000 38 H 4.709205 2.457821 0.000000 39 H 6.300257 4.958166 4.303582 0.000000 40 H 4.761553 4.298864 4.957516 2.473736 0.000000 41 H 8.207777 8.808582 10.093145 7.332170 5.429171 42 H 11.086561 12.243696 13.920559 11.572732 9.485712 43 H 9.717752 11.163474 13.134145 11.540343 9.228531 44 H 6.028971 7.106480 9.059768 8.294949 6.099166 45 H 4.822912 5.523283 7.340188 6.664959 4.587894 46 H 5.806156 6.871089 8.446838 6.371404 4.035807 47 H 5.371778 6.958755 8.857338 7.538861 5.152540 48 H 6.700821 8.106799 9.918426 8.081801 5.696717 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976518 4.522263 0.000000 45 H 4.562975 7.192362 6.079096 1.773114 0.000000 46 H 3.491170 6.396888 6.059439 4.762530 4.399948 47 H 4.892507 6.874092 5.986095 4.910844 4.820450 48 H 3.549987 5.132953 4.547080 4.414828 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918726410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000008 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2586 458. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2792 367. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000085 -0.000000315 -0.000000283 2 9 0.000000119 0.000000421 0.000000240 3 9 0.000000375 0.000001074 0.000000320 4 8 0.000000085 0.000000195 -0.000000065 5 7 -0.000000054 0.000000019 0.000000459 6 7 -0.000000112 -0.000000022 0.000000733 7 7 -0.000000150 0.000000201 0.000000950 8 7 -0.000000035 -0.000000220 -0.000000289 9 7 -0.000000418 -0.000001060 -0.000000559 10 6 -0.000000056 0.000000017 0.000000647 11 6 0.000000000 0.000000387 0.000000813 12 6 0.000000051 0.000000036 0.000000278 13 6 0.000000122 0.000000242 0.000000145 14 6 0.000000117 0.000000091 -0.000000175 15 6 0.000000170 0.000000317 -0.000000368 16 6 -0.000000031 -0.000000126 -0.000000277 17 6 -0.000000140 -0.000000518 -0.000000482 18 6 -0.000000177 -0.000000487 -0.000000225 19 6 -0.000000117 -0.000001128 -0.000000319 20 6 -0.000000194 -0.000000575 -0.000000396 21 6 -0.000000309 -0.000000815 -0.000000520 22 6 -0.000000451 -0.000000912 -0.000000438 23 6 -0.000000364 -0.000000806 -0.000000477 24 6 -0.000000214 -0.000000565 -0.000000624 25 6 -0.000000162 -0.000000470 -0.000000391 26 6 0.000000202 0.000000496 0.000000180 27 6 0.000000273 0.000000640 0.000000201 28 6 0.000000327 0.000000908 0.000000252 29 6 0.000000373 0.000000990 0.000000371 30 6 0.000000294 0.000000809 0.000000356 31 6 0.000000163 0.000000601 0.000000185 32 1 -0.000000145 -0.000000028 0.000000890 33 1 0.000000042 0.000000373 0.000000806 34 1 0.000000007 0.000000018 0.000000022 35 1 0.000000085 0.000000185 -0.000000115 36 1 -0.000000202 -0.000000735 -0.000000500 37 1 -0.000000314 -0.000000937 -0.000000414 38 1 -0.000000400 -0.000001174 -0.000000444 39 1 -0.000000109 -0.000000531 -0.000000421 40 1 -0.000000053 -0.000000288 -0.000000368 41 1 0.000000221 0.000000606 0.000000168 42 1 0.000000430 0.000001171 0.000000437 43 1 0.000000299 0.000000869 0.000000398 44 1 -0.000000022 0.000000075 0.000000352 45 1 -0.000000127 -0.000000119 0.000000279 46 1 0.000000211 0.000000317 -0.000000428 47 1 0.000000201 0.000000261 -0.000000569 48 1 0.000000270 0.000000512 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001174 RMS 0.000000452 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 0.000000040 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= 2.32D-11 DEPred=-4.93D-12 R=-4.70D+00 Trust test=-4.70D+00 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 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 --- 0.00215 0.00304 0.00330 0.00422 0.00771 Eigenvalues --- 0.00964 0.00990 0.01180 0.01436 0.01651 Eigenvalues --- 0.01805 0.01900 0.02042 0.02074 0.02078 Eigenvalues --- 0.02139 0.02152 0.02173 0.02185 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02262 0.02265 0.02281 0.02293 0.02423 Eigenvalues --- 0.02435 0.02501 0.03156 0.04625 0.04718 Eigenvalues --- 0.04897 0.05038 0.05469 0.05562 0.05593 Eigenvalues --- 0.05778 0.05950 0.06052 0.06694 0.07379 Eigenvalues --- 0.07440 0.08477 0.08838 0.09779 0.12710 Eigenvalues --- 0.15027 0.15275 0.15839 0.15896 0.15932 Eigenvalues --- 0.15969 0.16001 0.16002 0.16008 0.16018 Eigenvalues --- 0.16028 0.16049 0.16149 0.16948 0.18461 Eigenvalues --- 0.19030 0.19536 0.20821 0.21701 0.22114 Eigenvalues --- 0.22265 0.22838 0.22998 0.23466 0.23829 Eigenvalues --- 0.24098 0.24488 0.24726 0.24924 0.24979 Eigenvalues --- 0.25060 0.25290 0.25739 0.25869 0.26829 Eigenvalues --- 0.27247 0.28405 0.29458 0.30330 0.30676 Eigenvalues --- 0.32803 0.33617 0.34442 0.34475 0.34537 Eigenvalues --- 0.34596 0.34705 0.34811 0.34816 0.35342 Eigenvalues --- 0.35420 0.35461 0.35480 0.35497 0.35503 Eigenvalues --- 0.35712 0.35908 0.35999 0.36555 0.37125 Eigenvalues --- 0.39505 0.40940 0.41579 0.42092 0.42426 Eigenvalues --- 0.42893 0.43930 0.45477 0.45675 0.46672 Eigenvalues --- 0.46777 0.46953 0.47025 0.47574 0.47748 Eigenvalues --- 0.48079 0.48428 0.49406 0.51012 0.51727 Eigenvalues --- 0.52634 0.53937 0.54337 0.56471 0.59590 Eigenvalues --- 0.63785 0.67970 1.26653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.02797924D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15295607D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 -0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 0.00000 0.00000 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3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.101940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963370 7.974694 6.690761 2 9 0 -2.005712 10.809884 2.800685 3 9 0 2.376887 9.376352 -0.045203 4 8 0 1.082206 8.429155 4.468246 5 7 0 1.113721 11.197466 5.094416 6 7 0 2.110733 10.925702 5.960563 7 7 0 2.709658 12.600584 4.564307 8 7 0 -0.487483 7.381423 6.489830 9 7 0 3.762020 4.214157 11.976209 10 6 0 3.041268 11.791821 5.602518 11 6 0 1.488446 12.192849 4.270748 12 6 0 -0.111224 10.433391 5.111897 13 6 0 -0.056025 9.193826 4.178893 14 6 0 -1.351083 8.339115 4.375553 15 6 0 -1.359632 7.114135 3.454089 16 6 0 -1.472870 7.892049 5.805471 17 6 0 -2.183143 7.278346 8.048181 18 6 0 -0.863338 7.033939 7.768628 19 6 0 2.979133 4.695363 11.264642 20 6 0 0.124099 6.441113 8.680367 21 6 0 -0.114181 6.366112 10.060066 22 6 0 0.815961 5.792552 10.910351 23 6 0 2.015206 5.286086 10.390445 24 6 0 2.268724 5.363295 9.014987 25 6 0 1.329033 5.936188 8.173046 26 6 0 0.063087 9.648903 2.729765 27 6 0 1.179775 9.297358 1.971191 28 6 0 1.290972 9.730396 0.659125 29 6 0 0.322975 10.513907 0.051134 30 6 0 -0.795758 10.871925 0.795769 31 6 0 -0.904812 10.438424 2.106544 32 1 0 3.992242 11.844996 6.115362 33 1 0 0.847724 12.585399 3.493342 34 1 0 0.913502 7.994712 5.326201 35 1 0 -2.211897 8.970709 4.138444 36 1 0 -2.733199 7.070683 8.954777 37 1 0 -1.027580 6.775024 10.479593 38 1 0 0.624880 5.741284 11.976807 39 1 0 3.197426 4.972005 8.613619 40 1 0 1.520202 5.990291 7.107170 41 1 0 1.956277 8.687230 2.415418 42 1 0 0.444786 10.833877 -0.977524 43 1 0 -1.585662 11.482753 0.372738 44 1 0 -0.939448 11.086304 4.831002 45 1 0 -0.257527 10.108585 6.143626 46 1 0 -0.475109 6.499506 3.636290 47 1 0 -2.250838 6.507574 3.634406 48 1 0 -1.360410 7.421567 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907964 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436658 3.891309 5.597118 2.838420 0.000000 6 N 5.915079 5.190700 6.208103 3.085065 1.348369 7 N 7.622591 5.343377 5.635068 4.478688 2.190152 8 N 2.553891 5.260148 7.408847 2.765586 4.367290 9 N 9.343900 12.687025 13.156032 9.017601 10.155745 10 C 7.197944 5.855465 6.178402 4.053643 2.080111 11 C 6.593023 4.035197 5.229667 3.790704 1.345227 12 C 4.083226 3.012064 5.822689 2.419819 1.443817 13 C 4.030933 2.883121 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713298 3.808270 5.596807 2.953026 5.047944 16 C 1.735558 4.222135 7.159202 2.933439 4.256975 17 C 1.713547 6.327675 9.523570 4.980241 5.912152 18 C 2.541054 6.343756 8.777352 4.077290 5.328708 19 C 8.184603 11.570420 12.255078 7.983140 9.155806 20 C 3.980310 7.628428 9.477671 4.755233 6.038318 21 C 4.696555 8.719152 10.834363 6.079140 7.036150 22 C 6.070422 9.944956 11.632037 6.965866 7.945241 23 C 6.760362 10.211983 11.214447 6.769181 7.987804 24 C 6.292555 9.303424 9.909762 5.610721 7.123375 25 C 4.977690 7.983465 8.970637 4.472287 6.099620 26 C 5.258508 2.373359 3.623314 2.355569 3.015535 27 C 6.417899 3.622585 2.346308 2.645483 3.656407 28 C 7.586999 4.076726 1.341878 4.030659 4.674989 29 C 7.831495 3.615303 2.349865 4.943025 5.150459 30 C 6.916894 2.342547 3.606890 4.793846 4.714918 31 C 5.596666 1.353438 4.065411 3.682803 3.684834 32 H 7.980655 6.930656 6.830530 4.780092 3.122100 33 H 6.782811 3.431373 5.015738 4.275487 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217366 35 H 2.840964 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237659 10.603241 6.044147 6.836045 37 H 4.420604 8.729403 11.363478 6.582070 7.289945 38 H 6.768008 10.807958 12.681166 7.988260 8.796374 39 H 7.118211 9.743905 9.749192 5.797427 7.448689 40 H 4.920738 7.362497 7.959633 3.619920 5.597417 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865272 4.503374 2.593573 5.987103 6.119488 43 H 7.356764 2.554236 4.507039 5.763260 5.446311 44 H 4.151757 2.309873 6.139983 3.358440 2.072980 45 H 3.489188 3.837086 6.765938 2.724385 2.041280 46 H 4.206830 4.649768 5.473894 2.615516 5.169269 47 H 3.464311 4.389197 6.571548 3.936615 5.953736 48 H 4.608595 3.471787 4.877948 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426372 6.416306 0.000000 9 N 9.162946 11.241704 7.628251 0.000000 10 C 1.320702 1.357182 5.717606 9.927961 0.000000 11 C 2.201903 1.320524 5.654949 11.322668 2.084632 12 C 2.428930 3.599160 3.369685 10.039904 3.467600 13 C 3.296753 4.404945 2.968398 10.008631 4.285966 14 C 4.602918 5.889428 2.476519 10.046346 5.720084 15 C 5.731831 6.920464 3.169828 10.357013 6.772327 16 C 4.697799 6.419059 1.303868 8.888699 5.968823 17 C 6.008222 8.025154 2.305287 7.756521 7.324425 18 C 5.221113 7.349932 1.377438 6.859215 6.524984 19 C 8.228274 10.366273 6.483145 1.162239 9.078724 20 C 5.608527 7.846409 2.461030 5.390397 6.827378 21 C 6.522732 8.777589 3.730523 4.829850 7.698371 22 C 7.247487 9.497771 4.874883 3.508083 8.313622 23 C 7.172046 9.376994 5.086127 2.591339 8.142582 24 C 6.347822 8.507722 4.248052 3.509883 7.318997 25 C 5.513745 7.703460 2.867343 4.832066 6.620257 26 C 4.032508 4.368329 4.425232 11.345276 4.659868 27 C 4.408319 4.469462 5.183498 11.515524 4.782681 28 C 5.495999 5.049861 6.532817 12.830096 5.634727 29 C 6.187649 5.515361 7.205977 13.918379 6.311897 30 C 5.926692 5.429372 6.685878 13.787728 6.218827 31 C 4.917765 4.876467 5.360281 12.567065 5.442891 32 H 2.099795 2.149816 6.334954 9.624563 1.081753 33 H 3.230629 2.148021 6.151673 12.269061 3.144841 34 H 3.229006 5.002071 1.921696 8.162675 4.361396 35 H 5.082052 6.130176 3.320911 10.942716 6.139864 36 H 6.876784 8.915195 3.348994 7.712111 8.177484 37 H 6.891935 9.104653 4.071564 5.633663 8.093802 38 H 8.079675 10.312199 5.833895 3.489092 9.114795 39 H 6.608034 8.650436 4.888183 3.492866 7.456608 40 H 5.101148 7.181707 2.519356 5.646940 6.183475 41 H 4.195553 4.527653 4.927264 10.708773 4.579661 42 H 7.135885 6.242018 8.279489 14.920587 7.138370 43 H 6.722903 6.104799 7.446188 14.699345 6.989607 44 H 3.256579 3.959815 4.084376 10.971973 4.115712 45 H 2.511941 4.184314 2.758650 9.215208 3.742743 46 H 5.628502 6.944574 2.986741 9.629659 6.651283 47 H 6.629793 7.911763 3.467921 10.535649 7.733247 48 H 6.080006 6.931683 4.176793 11.319266 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374607 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879780 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965391 2.519490 1.503118 2.479308 17 C 7.204298 4.782147 4.813012 3.912257 4.670206 18 C 6.661862 4.379517 4.266505 3.668016 4.343730 19 C 10.360936 8.962787 8.925031 8.915562 9.256353 20 C 7.374866 5.359817 5.279501 4.930516 5.474340 21 C 8.368721 6.405244 6.525913 6.142992 6.763847 22 C 9.246641 7.484593 7.592203 7.340617 7.878809 23 C 9.242919 7.673300 7.625208 7.538688 7.927442 24 C 8.352213 6.826723 6.592817 6.594154 6.866877 25 C 7.375579 5.627594 5.337026 5.232402 5.557431 26 C 3.298172 2.514032 1.523567 2.534569 2.995634 27 C 3.710406 3.580682 2.532167 3.620004 3.662518 28 C 4.375670 4.720967 3.806715 4.767385 4.656431 29 C 4.688530 5.079993 4.350247 5.121796 5.096049 30 C 4.363245 4.392022 3.848214 4.420222 4.637413 31 C 3.672801 3.108368 2.562049 3.123245 3.615748 32 H 3.129313 4.453988 5.212205 6.623387 7.622727 33 H 1.081194 2.858398 3.576243 4.862507 5.899889 34 H 4.366795 2.653892 1.922023 2.480058 3.073655 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123977 5.740234 5.872313 4.948580 5.669756 37 H 8.615856 6.560147 6.818603 6.309543 7.041517 38 H 10.087209 8.347737 8.555182 8.272377 8.857750 39 H 8.597775 7.282579 6.933650 7.070189 7.209456 40 H 6.820413 5.136517 4.617568 4.606841 4.785548 41 H 3.993806 3.820293 2.723204 3.860304 3.814278 42 H 5.520905 6.127853 5.434079 6.172878 6.060660 43 H 5.014864 5.072943 4.697425 5.095098 5.350761 44 H 2.726351 1.091399 2.187957 2.814946 4.224993 45 H 3.301553 1.091499 2.176595 2.730013 4.173126 46 H 6.055761 4.217260 2.780182 2.167488 1.092404 47 H 6.834437 4.708818 3.511356 2.171037 1.093014 48 H 5.861772 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752082 10.290044 6.760421 27 C 4.869612 7.232941 6.550393 10.525411 7.367878 28 C 6.123987 8.525267 7.902972 11.860794 8.747645 29 C 6.573552 8.983443 8.548522 12.909429 9.544152 30 C 5.868156 8.211950 7.959615 12.727805 9.090935 31 C 4.526453 6.850057 6.606924 11.486450 7.762236 32 H 6.751982 7.919941 7.032511 8.868975 7.123462 33 H 5.723516 7.622174 7.212802 11.277796 8.073482 34 H 2.436187 4.184682 3.169494 7.100536 3.779848 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738690 2.728249 4.582034 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592373 2.151113 41 H 4.887107 7.130763 6.272197 9.761660 6.903006 42 H 7.638113 10.050431 9.625274 13.927487 10.614804 43 H 6.513100 8.771913 8.660999 13.621292 9.867022 44 H 3.381922 5.137857 5.005708 9.878822 6.125891 45 H 2.550381 3.917344 3.530027 8.124269 4.475605 46 H 2.764064 4.794660 4.184801 8.566124 5.079879 47 H 2.689894 4.481081 4.392495 9.426410 5.577317 48 H 3.434239 5.704173 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788677 2.410461 1.385673 0.000000 26 C 8.033770 9.075255 9.029450 7.920562 6.709410 27 C 8.700369 9.608570 9.363337 8.141114 7.055689 28 C 10.083182 10.991810 10.722639 9.478819 8.417629 29 C 10.843156 11.851448 11.708762 10.519763 9.377266 30 C 10.324442 11.432517 11.452551 10.358166 9.126908 31 C 8.970359 10.102090 10.183129 9.140835 7.877985 32 H 7.901998 8.349416 8.074918 7.306900 6.800055 33 H 9.095420 10.057624 10.110045 9.201446 8.145140 34 H 5.110572 6.003479 5.847818 4.729496 3.537614 35 H 6.800731 8.070151 8.398355 7.541225 6.166402 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253183 9.046733 8.670197 7.395978 6.411860 42 H 11.920644 12.917984 12.746565 11.537084 10.416438 43 H 11.053941 12.214233 12.317443 11.269097 10.005231 44 H 7.092559 8.250076 8.560369 7.781449 6.545148 45 H 5.418963 6.519370 6.815958 6.094624 4.903531 46 H 6.435291 7.421497 7.300183 6.144102 4.914714 47 H 6.773066 7.928171 8.083021 7.119444 5.808719 48 H 7.826870 8.928789 8.928319 7.816189 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632349 5.619127 6.445069 7.211808 7.222872 33 H 3.133961 3.638464 4.047258 4.051572 3.593595 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995286 5.051053 4.097993 36 H 7.295012 8.309026 9.596138 10.023514 9.207199 37 H 8.337180 9.144807 10.514348 11.160466 10.517356 38 H 10.054496 10.633246 12.018595 12.848764 12.383751 39 H 8.143537 8.179330 9.463130 10.596758 10.577020 40 H 5.888149 6.118077 7.457762 8.466646 8.308297 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976794 4.043477 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321166 3.652283 4.735103 5.441111 5.223928 47 H 4.005068 4.724223 5.637667 5.959450 5.405800 48 H 2.663182 3.187433 3.925588 4.235475 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483071 0.000000 33 H 3.099047 4.160671 0.000000 34 H 4.432177 4.992605 4.943491 0.000000 35 H 2.826885 7.117660 4.779480 3.483024 0.000000 36 H 7.847482 8.722837 8.547653 5.226740 5.203740 37 H 9.140215 8.363596 9.278197 5.640291 6.814236 38 H 11.037445 9.107742 10.902328 7.027930 8.939599 39 H 9.436744 7.356019 9.471120 5.015993 8.079455 40 H 7.118486 6.432125 7.550326 2.749116 5.623592 41 H 3.368667 5.273161 4.193630 3.168536 4.519165 42 H 3.389583 7.994739 4.818592 6.929466 6.058258 43 H 2.135477 8.013861 4.107964 6.553552 4.569801 44 H 2.800646 5.152355 2.688978 3.638212 2.564081 45 H 4.101927 4.590910 3.792122 2.551069 3.022430 46 H 4.247334 7.394409 6.229640 2.649468 3.061933 47 H 4.426932 8.580167 6.823558 3.884173 2.514478 48 H 3.065674 7.872795 5.720531 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306863 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761545 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808567 10.093135 7.332192 5.429197 42 H 11.086560 12.243679 13.920547 11.572752 9.485733 43 H 9.717747 11.163454 13.134131 11.540360 9.228549 44 H 6.028953 7.106440 9.059741 8.294973 6.099194 45 H 4.822901 5.523244 7.340161 6.664985 4.587928 46 H 5.806161 6.871094 8.446840 6.371388 4.035787 47 H 5.371788 6.958770 8.857348 7.538841 5.152516 48 H 6.700826 8.106802 9.918427 8.081790 5.696705 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976520 4.522265 0.000000 45 H 4.562972 7.192362 6.079098 1.773114 0.000000 46 H 3.491175 6.396894 6.059443 4.762527 4.399947 47 H 4.892509 6.874095 5.986096 4.910841 4.820452 48 H 3.549988 5.132956 4.547084 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916354275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2393 2215. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2208 1157. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 -0.000000318 -0.000000345 2 9 0.000000178 0.000000408 0.000000222 3 9 0.000000416 0.000001053 0.000000288 4 8 0.000000157 0.000000265 -0.000000096 5 7 -0.000000025 0.000000147 0.000000582 6 7 -0.000000172 0.000000051 0.000000576 7 7 0.000000040 0.000000264 0.000000897 8 7 -0.000000077 -0.000000179 -0.000000287 9 7 -0.000000389 -0.000001084 -0.000000537 10 6 -0.000000088 -0.000000014 0.000000838 11 6 -0.000000099 0.000000118 0.000000760 12 6 -0.000000007 0.000000025 0.000000266 13 6 0.000000032 0.000000312 0.000000021 14 6 0.000000095 0.000000060 -0.000000193 15 6 0.000000205 0.000000338 -0.000000363 16 6 -0.000000047 -0.000000108 -0.000000203 17 6 -0.000000166 -0.000000537 -0.000000439 18 6 -0.000000069 -0.000000470 -0.000000364 19 6 -0.000000367 -0.000000953 -0.000000520 20 6 -0.000000155 -0.000000597 -0.000000444 21 6 -0.000000276 -0.000000865 -0.000000445 22 6 -0.000000255 -0.000001029 -0.000000488 23 6 -0.000000295 -0.000000847 -0.000000474 24 6 -0.000000186 -0.000000591 -0.000000331 25 6 -0.000000186 -0.000000431 -0.000000368 26 6 0.000000172 0.000000448 0.000000183 27 6 0.000000238 0.000000662 0.000000218 28 6 0.000000289 0.000000910 0.000000326 29 6 0.000000401 0.000000972 0.000000341 30 6 0.000000267 0.000000824 0.000000366 31 6 0.000000150 0.000000589 0.000000282 32 1 -0.000000126 -0.000000002 0.000000885 33 1 0.000000036 0.000000388 0.000000776 34 1 -0.000000024 -0.000000048 0.000000126 35 1 0.000000099 0.000000186 -0.000000107 36 1 -0.000000254 -0.000000727 -0.000000490 37 1 -0.000000352 -0.000000967 -0.000000417 38 1 -0.000000418 -0.000001189 -0.000000505 39 1 -0.000000156 -0.000000473 -0.000000420 40 1 -0.000000042 -0.000000264 -0.000000371 41 1 0.000000219 0.000000601 0.000000147 42 1 0.000000421 0.000001178 0.000000427 43 1 0.000000307 0.000000875 0.000000382 44 1 -0.000000030 0.000000092 0.000000391 45 1 -0.000000061 -0.000000155 0.000000229 46 1 0.000000191 0.000000315 -0.000000437 47 1 0.000000188 0.000000251 -0.000000569 48 1 0.000000263 0.000000519 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001189 RMS 0.000000451 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 0.000000031 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= 5.00D-12 DEPred=-1.10D-11 R=-4.54D-01 Trust test=-4.54D-01 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 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 --- 0.00211 0.00312 0.00328 0.00399 0.00762 Eigenvalues --- 0.00958 0.00986 0.01186 0.01441 0.01651 Eigenvalues --- 0.01805 0.01900 0.02042 0.02075 0.02078 Eigenvalues --- 0.02139 0.02152 0.02174 0.02185 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02262 0.02265 0.02282 0.02294 0.02423 Eigenvalues --- 0.02431 0.02501 0.03155 0.04622 0.04726 Eigenvalues --- 0.04905 0.05036 0.05475 0.05555 0.05595 Eigenvalues --- 0.05724 0.05896 0.06057 0.06688 0.07365 Eigenvalues --- 0.07469 0.08481 0.08849 0.09777 0.12720 Eigenvalues --- 0.15046 0.15299 0.15793 0.15908 0.15943 Eigenvalues --- 0.15970 0.16001 0.16002 0.16008 0.16019 Eigenvalues --- 0.16028 0.16050 0.16154 0.16965 0.18433 Eigenvalues --- 0.19150 0.19554 0.20891 0.21698 0.22119 Eigenvalues --- 0.22222 0.22811 0.22997 0.23463 0.23832 Eigenvalues --- 0.24101 0.24497 0.24735 0.24925 0.24984 Eigenvalues --- 0.25058 0.25297 0.25742 0.25892 0.26834 Eigenvalues --- 0.27264 0.28402 0.29460 0.30349 0.30705 Eigenvalues --- 0.32797 0.33621 0.34446 0.34472 0.34537 Eigenvalues --- 0.34609 0.34705 0.34810 0.34835 0.35343 Eigenvalues --- 0.35420 0.35460 0.35480 0.35498 0.35503 Eigenvalues --- 0.35714 0.35906 0.35999 0.36569 0.37106 Eigenvalues --- 0.39490 0.40895 0.41599 0.42056 0.42424 Eigenvalues --- 0.42932 0.43957 0.45502 0.45800 0.46647 Eigenvalues --- 0.46808 0.46954 0.47053 0.47581 0.47775 Eigenvalues --- 0.48079 0.48433 0.49540 0.51169 0.51780 Eigenvalues --- 0.52651 0.53931 0.54324 0.56474 0.59605 Eigenvalues --- 0.63784 0.67962 1.26635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.75786407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10930773D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 -0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 -0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 -0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 -0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11770 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 0.00000 0.00000 -0.00000 -0.00000 -3.11195 D5 1.26012 0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 -0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00001 -0.00001 -1.57247 D15 2.56493 -0.00000 0.00000 -0.00002 -0.00002 2.56492 D16 0.52386 -0.00000 0.00000 -0.00002 -0.00002 0.52384 D17 1.52624 -0.00000 0.00000 -0.00002 -0.00002 1.52623 D18 -0.61955 -0.00000 0.00000 -0.00002 -0.00002 -0.61957 D19 -2.66063 -0.00000 0.00000 -0.00002 -0.00002 -2.66065 D20 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D30 0.91530 -0.00000 0.00000 -0.00001 -0.00001 0.91530 D31 3.03275 -0.00000 0.00000 -0.00001 -0.00001 3.03274 D32 -1.13711 -0.00000 0.00000 -0.00001 -0.00001 -1.13711 D33 3.04567 -0.00000 0.00000 -0.00000 -0.00000 3.04566 D34 -1.12008 -0.00000 0.00000 -0.00000 -0.00000 -1.12008 D35 0.99326 -0.00000 0.00000 -0.00000 -0.00000 0.99325 D36 -1.14883 0.00000 0.00000 -0.00000 -0.00000 -1.14883 D37 0.96862 -0.00000 0.00000 -0.00000 -0.00000 0.96861 D38 3.08195 -0.00000 0.00000 -0.00000 -0.00000 3.08195 D39 -1.04907 -0.00000 0.00000 -0.00000 -0.00000 -1.04907 D40 1.07927 -0.00000 0.00000 -0.00000 -0.00000 1.07927 D41 -3.13973 -0.00000 0.00000 -0.00000 -0.00000 -3.13973 D42 3.12177 -0.00000 0.00000 -0.00000 -0.00000 3.12177 D43 -1.03307 -0.00000 0.00000 -0.00000 -0.00000 -1.03307 D44 1.03112 0.00000 0.00000 -0.00000 -0.00000 1.03111 D45 1.01597 -0.00000 0.00000 -0.00000 -0.00000 1.01597 D46 -3.13887 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D47 -1.07469 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0.00001 0.00001 -1.77325 D66 1.34150 0.00000 0.00000 0.00000 0.00000 1.34151 D67 0.30084 0.00000 0.00000 0.00001 0.00001 0.30085 D68 -2.86758 0.00000 0.00000 0.00000 0.00000 -2.86757 D69 -0.01272 -0.00000 0.00000 0.00000 0.00000 -0.01272 D70 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D71 3.10374 -0.00000 0.00000 0.00000 0.00000 3.10374 D72 -0.02226 0.00000 0.00000 0.00000 0.00000 -0.02226 D73 2.87516 0.00000 0.00000 0.00002 0.00002 2.87518 D74 -0.26815 0.00000 0.00000 0.00002 0.00002 -0.26813 D75 -0.28282 0.00000 0.00000 0.00002 0.00002 -0.28280 D76 2.85705 0.00000 0.00000 0.00002 0.00002 2.85707 D77 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D78 -0.03126 0.00000 0.00000 0.00000 0.00000 -0.03126 D79 -0.01059 -0.00000 0.00000 0.00000 0.00000 -0.01059 D80 3.11203 0.00000 0.00000 0.00000 0.00000 3.11204 D81 -3.13240 -0.00000 0.00000 -0.00000 -0.00000 -3.13241 D82 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D83 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D84 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.418877D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974690 6.690761 2 9 0 -2.005713 10.809890 2.800685 3 9 0 2.376879 9.376342 -0.045207 4 8 0 1.082202 8.429157 4.468246 5 7 0 1.113726 11.197463 5.094418 6 7 0 2.110727 10.925703 5.960579 7 7 0 2.709680 12.600560 4.564306 8 7 0 -0.487485 7.381429 6.489831 9 7 0 3.762028 4.214170 11.976208 10 6 0 3.041272 11.791810 5.602533 11 6 0 1.488468 12.192831 4.270739 12 6 0 -0.111224 10.433395 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351087 8.339121 4.375555 15 6 0 -1.359640 7.114141 3.454090 16 6 0 -1.472872 7.892053 5.805473 17 6 0 -2.183146 7.278341 8.048180 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979139 4.695373 11.264641 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114193 6.366088 10.060063 22 6 0 0.815952 5.792531 10.910347 23 6 0 2.015210 5.286093 10.390444 24 6 0 2.268739 5.363327 9.014990 25 6 0 1.329047 5.936217 8.173049 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179769 9.297354 1.971189 28 6 0 1.290966 9.730390 0.659122 29 6 0 0.322971 10.513903 0.051132 30 6 0 -0.795761 10.871925 0.795768 31 6 0 -0.904815 10.438426 2.106543 32 1 0 3.992241 11.844984 6.115387 33 1 0 0.847758 12.585375 3.493320 34 1 0 0.913497 7.994715 5.326202 35 1 0 -2.211900 8.970716 4.138448 36 1 0 -2.733202 7.070674 8.954774 37 1 0 -1.027602 6.774976 10.479588 38 1 0 0.624861 5.741242 11.976800 39 1 0 3.197452 4.972060 8.613624 40 1 0 1.520224 5.990340 7.107176 41 1 0 1.956270 8.687225 2.415415 42 1 0 0.444781 10.833871 -0.977527 43 1 0 -1.585664 11.482755 0.372736 44 1 0 -0.939444 11.086312 4.830998 45 1 0 -0.257529 10.108591 6.143624 46 1 0 -0.475118 6.499510 3.636288 47 1 0 -2.250847 6.507581 3.634409 48 1 0 -1.360421 7.421574 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436664 3.891314 5.597122 2.838415 0.000000 6 N 5.915077 5.190705 6.208125 3.085071 1.348369 7 N 7.622599 5.343387 5.635064 4.478673 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367284 9 N 9.343900 12.687024 13.156028 9.017598 10.155733 10 C 7.197945 5.855474 6.178419 4.053640 2.080111 11 C 6.593035 4.035206 5.229653 3.790686 1.345227 12 C 4.083235 3.012064 5.822690 2.419818 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875091 2.436718 3.842159 15 C 3.713293 3.808268 5.596804 2.953028 5.047943 16 C 1.735557 4.222137 7.159200 2.933438 4.256974 17 C 1.713547 6.327680 9.523568 4.980242 5.912157 18 C 2.541054 6.343759 8.777350 4.077289 5.328707 19 C 8.184604 11.570420 12.255074 7.983138 9.155795 20 C 3.980310 7.628430 9.477668 4.755232 6.038313 21 C 4.696554 8.719162 10.834368 6.079147 7.036163 22 C 6.070422 9.944964 11.632040 6.965871 7.945250 23 C 6.760363 10.211983 11.214444 6.769179 7.987795 24 C 6.292556 9.303418 9.909750 5.610710 7.123348 25 C 4.977692 7.983458 8.970626 4.472275 6.099593 26 C 5.258510 2.373359 3.623314 2.355569 3.015539 27 C 6.417900 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341879 4.030659 4.674993 29 C 7.831497 3.615303 2.349865 4.943025 5.150464 30 C 6.916897 2.342547 3.606890 4.793846 4.714924 31 C 5.596670 1.353438 4.065411 3.682803 3.684839 32 H 7.980652 6.930665 6.830556 4.780092 3.122100 33 H 6.782829 3.431383 5.015703 4.275464 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217360 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237665 10.603240 6.044148 6.836051 37 H 4.420603 8.729421 11.363490 6.582084 7.289975 38 H 6.768008 10.807970 12.681174 7.988269 8.796393 39 H 7.118213 9.743893 9.749174 5.797410 7.448649 40 H 4.920741 7.362483 7.959614 3.619896 5.597371 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865274 4.503374 2.593573 5.987103 6.119493 43 H 7.356769 2.554236 4.507039 5.763260 5.446318 44 H 4.151771 2.309873 6.139981 3.358440 2.072981 45 H 3.489195 3.837084 6.765939 2.724385 2.041279 46 H 4.206825 4.649766 5.473888 2.615518 5.169267 47 H 3.464302 4.389197 6.571545 3.936617 5.953736 48 H 4.608589 3.471784 4.877946 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426363 6.416294 0.000000 9 N 9.162929 11.241675 7.628251 0.000000 10 C 1.320702 1.357182 5.717594 9.927933 0.000000 11 C 2.201903 1.320524 5.654940 11.322648 2.084633 12 C 2.428929 3.599160 3.369685 10.039902 3.467600 13 C 3.296759 4.404940 2.968398 10.008630 4.285968 14 C 4.602919 5.889425 2.476519 10.046347 5.720083 15 C 5.731835 6.920458 3.169830 10.357017 6.772327 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008217 8.025157 2.305287 7.756522 7.324421 18 C 5.221105 7.349926 1.377438 6.859216 6.524974 19 C 8.228257 10.366246 6.483146 1.162239 9.078697 20 C 5.608516 7.846396 2.461030 5.390397 6.827363 21 C 6.522739 8.777598 3.730525 4.829850 7.698375 22 C 7.247489 9.497773 4.874885 3.508083 8.313621 23 C 7.172031 9.376971 5.086128 2.591339 8.142558 24 C 6.347789 8.507676 4.248051 3.509883 7.318952 25 C 5.513712 7.703417 2.867341 4.832066 6.620214 26 C 4.032521 4.368329 4.425232 11.345274 4.659877 27 C 4.408337 4.469458 5.183497 11.515521 4.782694 28 C 5.496019 5.049860 6.532815 12.830092 5.634743 29 C 6.187666 5.515366 7.205976 13.918376 6.311914 30 C 5.926705 5.429381 6.685878 13.787726 6.218842 31 C 4.917776 4.876474 5.360281 12.567063 5.442903 32 H 2.099795 2.149816 6.334941 9.624529 1.081753 33 H 3.230629 2.148021 6.151667 12.269043 3.144841 34 H 3.229006 5.002056 1.921693 8.162673 4.361388 35 H 5.082051 6.130178 3.320910 10.942716 6.139864 36 H 6.876779 8.915201 3.348994 7.712113 8.177481 37 H 6.891958 9.104683 4.071568 5.633662 8.093826 38 H 8.079688 10.312215 5.833897 3.489092 9.114807 39 H 6.607986 8.650370 4.888181 3.492866 7.456544 40 H 5.101097 7.181643 2.519353 5.646940 6.183413 41 H 4.195572 4.527643 4.927261 10.708769 4.579672 42 H 7.135904 6.242025 8.279488 14.920584 7.138389 43 H 6.722916 6.104812 7.446189 14.699343 6.989622 44 H 3.256576 3.959820 4.084379 10.971973 4.115712 45 H 2.511934 4.184314 2.758650 9.215209 3.742739 46 H 5.628508 6.944564 2.986745 9.629665 6.651282 47 H 6.629795 7.911759 3.467923 10.535654 7.733247 48 H 6.080014 6.931680 4.176795 11.319271 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204306 4.782155 4.813015 3.912256 4.670202 18 C 6.661861 4.379522 4.266506 3.668016 4.343729 19 C 10.360919 8.962785 8.925030 8.915562 9.256357 20 C 7.374859 5.359819 5.279502 4.930517 5.474341 21 C 8.368735 6.405260 6.525922 6.142995 6.763845 22 C 9.246649 7.484606 7.592210 7.340619 7.878809 23 C 9.242904 7.673300 7.625208 7.538689 7.927445 24 C 8.352177 6.826710 6.592809 6.594153 6.866884 25 C 7.375544 5.627580 5.337017 5.232401 5.557438 26 C 3.298165 2.514032 1.523566 2.534569 2.995632 27 C 3.710392 3.580683 2.532167 3.620003 3.662515 28 C 4.375660 4.720968 3.806714 4.767384 4.656428 29 C 4.688525 5.079993 4.350247 5.121795 5.096046 30 C 4.363247 4.392022 3.848214 4.420222 4.637411 31 C 3.672803 3.108368 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212208 6.623387 7.622730 33 H 1.081194 2.858399 3.576230 4.862503 5.899877 34 H 4.366780 2.653892 1.922023 2.480058 3.073657 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123988 5.740242 5.872316 4.948580 5.669752 37 H 8.615890 6.560176 6.818619 6.309549 7.041513 38 H 10.087230 8.347757 8.555193 8.272380 8.857747 39 H 8.597721 7.282556 6.933636 7.070186 7.209465 40 H 6.820358 5.136488 4.617549 4.606837 4.785560 41 H 3.993788 3.820294 2.723205 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060657 43 H 5.014870 5.072943 4.697424 5.095098 5.350758 44 H 2.726358 1.091399 2.187958 2.814950 4.224995 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550392 10.525408 7.367876 28 C 6.123986 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959616 12.727803 9.090936 31 C 4.526454 6.850060 6.606926 11.486449 7.762236 32 H 6.751975 7.919932 7.032497 8.868942 7.123443 33 H 5.723517 7.622188 7.212805 11.277780 8.073478 34 H 2.436185 4.184681 3.169493 7.100534 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032293 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272195 9.761656 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513101 8.771917 8.661001 13.621291 9.867023 44 H 3.381928 5.137870 5.005716 9.878823 6.125897 45 H 2.550381 3.917352 3.530032 8.124269 4.475609 46 H 2.764064 4.794656 4.184802 8.566129 5.079882 47 H 2.689893 4.481075 4.392493 9.426414 5.577317 48 H 3.434239 5.704169 5.400073 10.234687 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033778 9.075261 9.029449 7.920553 6.709401 27 C 8.700376 9.608575 9.363335 8.141103 7.055678 28 C 10.083188 10.991815 10.722637 9.478809 8.417618 29 C 10.843163 11.851453 11.708760 10.519753 9.377256 30 C 10.324450 11.432523 11.452550 10.358158 9.126900 31 C 8.970368 10.102097 10.183129 9.140827 7.877977 32 H 7.901998 8.349410 8.074888 7.306849 6.800008 33 H 9.095437 10.057635 10.110034 9.201413 8.145109 34 H 5.110578 6.003483 5.847816 4.729487 3.537603 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928705 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253189 9.046737 8.670193 7.395966 6.411848 42 H 11.920651 12.917989 12.746563 11.537074 10.416429 43 H 11.053950 12.214240 12.317442 11.269090 10.005224 44 H 7.092579 8.250092 8.560372 7.781439 6.545138 45 H 5.418981 6.519385 6.815960 6.094613 4.903518 46 H 6.435290 7.421497 7.300188 6.144112 4.914724 47 H 6.773060 7.928167 8.083025 7.119454 5.808730 48 H 7.826870 8.928789 8.928322 7.816196 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632361 5.619145 6.445093 7.211832 7.222891 33 H 3.133943 3.638433 4.047227 4.051551 3.593586 34 H 3.193906 3.608862 4.993664 5.875491 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023515 9.207202 37 H 8.337195 9.144820 10.514361 11.160480 10.517372 38 H 10.054506 10.633255 12.018604 12.848774 12.383762 39 H 8.143522 8.179313 9.463113 10.596742 10.577005 40 H 5.888131 6.118057 7.457744 8.466629 8.308281 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921158 4.976793 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652278 4.735098 5.441106 5.223924 47 H 4.005067 4.724221 5.637665 5.959448 5.405799 48 H 2.663180 3.187432 3.925586 4.235472 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483085 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992599 4.943474 0.000000 35 H 2.826886 7.117659 4.779483 3.483022 0.000000 36 H 7.847485 8.722829 8.547671 5.226739 5.203740 37 H 9.140231 8.363615 9.278235 5.640303 6.814242 38 H 11.037456 9.107749 10.902352 7.027938 8.939602 39 H 9.436729 7.355948 9.471068 5.015978 8.079452 40 H 7.118470 6.432058 7.550275 2.749092 5.623588 41 H 3.368667 5.273178 4.193597 3.168536 4.519165 42 H 3.389583 7.994764 4.818572 6.929466 6.058259 43 H 2.135477 8.013880 4.107963 6.553552 4.569803 44 H 2.800645 5.152354 2.688989 3.638212 2.564083 45 H 4.101926 4.590905 3.792128 2.551069 3.022426 46 H 4.247331 7.394411 6.229622 2.649472 3.061933 47 H 4.426932 8.580167 6.823550 3.884174 2.514479 48 H 3.065671 7.872802 5.720517 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306852 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761552 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808579 10.093143 7.332174 5.429175 42 H 11.086561 12.243693 13.920557 11.572736 9.485716 43 H 9.717751 11.163470 13.134143 11.540346 9.228534 44 H 6.028967 7.106473 9.059764 8.294953 6.099171 45 H 4.822909 5.523276 7.340183 6.664964 4.587900 46 H 5.806158 6.871090 8.446838 6.371401 4.035804 47 H 5.371780 6.958757 8.857340 7.538857 5.152536 48 H 6.700822 8.106800 9.918426 8.081799 5.696715 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976518 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491171 6.396889 6.059440 4.762529 4.399948 47 H 4.892507 6.874093 5.986095 4.910844 4.820451 48 H 3.549988 5.132954 4.547081 4.414828 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918554920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000013 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 3010 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3636 725. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000029 -0.000000333 -0.000000268 2 9 0.000000115 0.000000420 0.000000249 3 9 0.000000358 0.000001077 0.000000333 4 8 0.000000096 0.000000194 -0.000000065 5 7 -0.000000168 0.000000023 0.000000382 6 7 -0.000000013 -0.000000053 0.000000832 7 7 -0.000000234 0.000000132 0.000000977 8 7 0.000000048 -0.000000223 -0.000000334 9 7 -0.000000365 -0.000001093 -0.000000510 10 6 -0.000000043 0.000000077 0.000000588 11 6 0.000000156 0.000000476 0.000000813 12 6 0.000000014 -0.000000015 0.000000265 13 6 0.000000139 0.000000226 0.000000170 14 6 0.000000126 0.000000092 -0.000000165 15 6 0.000000171 0.000000317 -0.000000366 16 6 -0.000000134 -0.000000089 -0.000000322 17 6 -0.000000184 -0.000000506 -0.000000498 18 6 -0.000000259 -0.000000487 -0.000000154 19 6 -0.000000424 -0.000000939 -0.000000598 20 6 -0.000000185 -0.000000574 -0.000000388 21 6 -0.000000293 -0.000000835 -0.000000424 22 6 -0.000000260 -0.000000997 -0.000000504 23 6 -0.000000264 -0.000000865 -0.000000382 24 6 -0.000000226 -0.000000591 -0.000000403 25 6 -0.000000069 -0.000000518 -0.000000386 26 6 0.000000189 0.000000502 0.000000188 27 6 0.000000303 0.000000632 0.000000176 28 6 0.000000330 0.000000915 0.000000230 29 6 0.000000366 0.000000984 0.000000386 30 6 0.000000316 0.000000802 0.000000342 31 6 0.000000142 0.000000629 0.000000166 32 1 -0.000000172 -0.000000037 0.000000883 33 1 0.000000031 0.000000361 0.000000808 34 1 0.000000005 0.000000021 0.000000019 35 1 0.000000083 0.000000187 -0.000000117 36 1 -0.000000188 -0.000000736 -0.000000509 37 1 -0.000000327 -0.000000927 -0.000000426 38 1 -0.000000418 -0.000001159 -0.000000492 39 1 -0.000000152 -0.000000507 -0.000000432 40 1 -0.000000063 -0.000000276 -0.000000401 41 1 0.000000222 0.000000603 0.000000176 42 1 0.000000430 0.000001168 0.000000445 43 1 0.000000302 0.000000867 0.000000403 44 1 -0.000000029 0.000000089 0.000000345 45 1 -0.000000127 -0.000000126 0.000000305 46 1 0.000000215 0.000000316 -0.000000426 47 1 0.000000201 0.000000263 -0.000000567 48 1 0.000000270 0.000000515 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001168 RMS 0.000000453 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 0.000000041 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= 1.00D-11 DEPred=-7.42D-12 R=-1.35D+00 Trust test=-1.35D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 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 --- 0.00214 0.00302 0.00330 0.00422 0.00775 Eigenvalues --- 0.00963 0.00993 0.01168 0.01437 0.01650 Eigenvalues --- 0.01805 0.01900 0.02042 0.02074 0.02078 Eigenvalues --- 0.02139 0.02153 0.02174 0.02185 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02262 0.02266 0.02280 0.02293 0.02422 Eigenvalues --- 0.02439 0.02500 0.03158 0.04624 0.04718 Eigenvalues --- 0.04898 0.05036 0.05476 0.05563 0.05594 Eigenvalues --- 0.05762 0.05982 0.06055 0.06692 0.07380 Eigenvalues --- 0.07440 0.08478 0.08827 0.09780 0.12704 Eigenvalues --- 0.15047 0.15296 0.15815 0.15903 0.15931 Eigenvalues --- 0.15969 0.16002 0.16002 0.16008 0.16020 Eigenvalues --- 0.16029 0.16049 0.16151 0.16954 0.18525 Eigenvalues --- 0.19035 0.19522 0.20812 0.21735 0.22114 Eigenvalues --- 0.22300 0.22837 0.22997 0.23464 0.23830 Eigenvalues --- 0.24099 0.24506 0.24725 0.24922 0.24986 Eigenvalues --- 0.25060 0.25291 0.25733 0.25877 0.26832 Eigenvalues --- 0.27244 0.28432 0.29462 0.30348 0.30667 Eigenvalues --- 0.32791 0.33641 0.34448 0.34478 0.34537 Eigenvalues --- 0.34605 0.34709 0.34812 0.34831 0.35344 Eigenvalues --- 0.35420 0.35460 0.35479 0.35500 0.35503 Eigenvalues --- 0.35715 0.35905 0.36000 0.36580 0.37098 Eigenvalues --- 0.39498 0.40869 0.41575 0.42014 0.42434 Eigenvalues --- 0.42869 0.43958 0.45473 0.45779 0.46664 Eigenvalues --- 0.46818 0.46973 0.47016 0.47587 0.47758 Eigenvalues --- 0.48079 0.48437 0.49398 0.51119 0.51712 Eigenvalues --- 0.52708 0.53939 0.54332 0.56498 0.59588 Eigenvalues --- 0.63648 0.67949 1.26613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.90275191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14279401D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 -0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11770 D3 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11195 -0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 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3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.045542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963369 7.974695 6.690761 2 9 0 -2.005712 10.809884 2.800685 3 9 0 2.376888 9.376353 -0.045202 4 8 0 1.082206 8.429154 4.468246 5 7 0 1.113720 11.197467 5.094416 6 7 0 2.110734 10.925703 5.960560 7 7 0 2.709654 12.600588 4.564307 8 7 0 -0.487483 7.381422 6.489830 9 7 0 3.762018 4.214155 11.976209 10 6 0 3.041266 11.791824 5.602516 11 6 0 1.488442 12.192852 4.270748 12 6 0 -0.111224 10.433390 5.111897 13 6 0 -0.056024 9.193825 4.178893 14 6 0 -1.351083 8.339115 4.375553 15 6 0 -1.359631 7.114134 3.454089 16 6 0 -1.472869 7.892048 5.805471 17 6 0 -2.183143 7.278347 8.048182 18 6 0 -0.863337 7.033938 7.768628 19 6 0 2.979131 4.695361 11.264642 20 6 0 0.124099 6.441113 8.680367 21 6 0 -0.114180 6.366116 10.060067 22 6 0 0.815963 5.792556 10.910352 23 6 0 2.015205 5.286084 10.390445 24 6 0 2.268722 5.363289 9.014987 25 6 0 1.329031 5.936182 8.173045 26 6 0 0.063087 9.648903 2.729765 27 6 0 1.179776 9.297358 1.971191 28 6 0 1.290973 9.730397 0.659125 29 6 0 0.322976 10.513907 0.051135 30 6 0 -0.795758 10.871925 0.795770 31 6 0 -0.904812 10.438424 2.106544 32 1 0 3.992242 11.844999 6.115359 33 1 0 0.847719 12.585402 3.493344 34 1 0 0.913502 7.994712 5.326201 35 1 0 -2.211897 8.970707 4.138443 36 1 0 -2.733198 7.070684 8.954777 37 1 0 -1.027576 6.775031 10.479594 38 1 0 0.624883 5.741291 11.976808 39 1 0 3.197422 4.971996 8.613618 40 1 0 1.520198 5.990283 7.107169 41 1 0 1.956278 8.687230 2.415418 42 1 0 0.444787 10.833878 -0.977523 43 1 0 -1.585661 11.482754 0.372738 44 1 0 -0.939449 11.086302 4.831003 45 1 0 -0.257526 10.108584 6.143627 46 1 0 -0.475108 6.499505 3.636290 47 1 0 -2.250837 6.507573 3.634405 48 1 0 -1.360408 7.421566 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907962 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436657 3.891308 5.597117 2.838421 0.000000 6 N 5.915079 5.190698 6.208100 3.085065 1.348369 7 N 7.622590 5.343375 5.635069 4.478691 2.190152 8 N 2.553891 5.260148 7.408847 2.765587 4.367291 9 N 9.343899 12.687024 13.156033 9.017601 10.155747 10 C 7.197944 5.855463 6.178400 4.053645 2.080111 11 C 6.593022 4.035195 5.229669 3.790706 1.345227 12 C 4.083225 3.012064 5.822689 2.419819 1.443817 13 C 4.030932 2.883121 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713299 3.808270 5.596807 2.953025 5.047944 16 C 1.735558 4.222135 7.159202 2.933439 4.256975 17 C 1.713547 6.327674 9.523570 4.980241 5.912152 18 C 2.541053 6.343756 8.777352 4.077290 5.328709 19 C 8.184603 11.570419 12.255079 7.983140 9.155808 20 C 3.980310 7.628428 9.477671 4.755233 6.038319 21 C 4.696555 8.719151 10.834363 6.079139 7.036148 22 C 6.070423 9.944955 11.632036 6.965865 7.945240 23 C 6.760362 10.211983 11.214448 6.769181 7.987806 24 C 6.292554 9.303426 9.909764 5.610722 7.123380 25 C 4.977690 7.983466 8.970639 4.472289 6.099625 26 C 5.258507 2.373360 3.623314 2.355569 3.015535 27 C 6.417899 3.622586 2.346308 2.645483 3.656406 28 C 7.586998 4.076726 1.341878 4.030659 4.674988 29 C 7.831494 3.615303 2.349865 4.943025 5.150457 30 C 6.916893 2.342547 3.606890 4.793846 4.714917 31 C 5.596666 1.353438 4.065411 3.682803 3.684833 32 H 7.980656 6.930654 6.830527 4.780093 3.122100 33 H 6.782808 3.431371 5.015741 4.275489 2.135545 34 H 4.110055 4.777577 5.736062 0.976365 3.217367 35 H 2.840964 2.283567 6.222892 3.354573 4.114859 36 H 2.448669 7.237658 10.603241 6.044147 6.836045 37 H 4.420604 8.729400 11.363476 6.582068 7.289940 38 H 6.768009 10.807955 12.681165 7.988258 8.796371 39 H 7.118211 9.743907 9.749195 5.797430 7.448697 40 H 4.920738 7.362500 7.959636 3.619924 5.597425 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865271 4.503374 2.593573 5.987103 6.119486 43 H 7.356763 2.554236 4.507039 5.763260 5.446310 44 H 4.151753 2.309873 6.139983 3.358440 2.072980 45 H 3.489187 3.837087 6.765937 2.724384 2.041280 46 H 4.206830 4.649769 5.473895 2.615516 5.169270 47 H 3.464312 4.389198 6.571548 3.936615 5.953736 48 H 4.608595 3.471788 4.877948 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426374 6.416308 0.000000 9 N 9.162949 11.241709 7.628250 0.000000 10 C 1.320702 1.357182 5.717609 9.927966 0.000000 11 C 2.201904 1.320524 5.654950 11.322671 2.084632 12 C 2.428930 3.599160 3.369685 10.039904 3.467600 13 C 3.296753 4.404946 2.968398 10.008631 4.285967 14 C 4.602919 5.889428 2.476519 10.046346 5.720085 15 C 5.731831 6.920464 3.169827 10.357012 6.772327 16 C 4.697800 6.419060 1.303868 8.888698 5.968824 17 C 6.008223 8.025154 2.305287 7.756521 7.324426 18 C 5.221115 7.349934 1.377438 6.859215 6.524987 19 C 8.228277 10.366277 6.483145 1.162239 9.078729 20 C 5.608530 7.846411 2.461030 5.390396 6.827382 21 C 6.522731 8.777588 3.730522 4.829850 7.698371 22 C 7.247487 9.497771 4.874883 3.508082 8.313623 23 C 7.172050 9.376998 5.086127 2.591339 8.142586 24 C 6.347829 8.507730 4.248052 3.509883 7.319006 25 C 5.513752 7.703467 2.867343 4.832066 6.620265 26 C 4.032507 4.368329 4.425232 11.345276 4.659867 27 C 4.408317 4.469463 5.183499 11.515525 4.782680 28 C 5.495997 5.049861 6.532817 12.830096 5.634724 29 C 6.187646 5.515359 7.205977 13.918379 6.311894 30 C 5.926689 5.429369 6.685878 13.787728 6.218824 31 C 4.917763 4.876465 5.360282 12.567065 5.442889 32 H 2.099795 2.149816 6.334957 9.624570 1.081753 33 H 3.230629 2.148021 6.151674 12.269063 3.144841 34 H 3.229007 5.002073 1.921696 8.162674 4.361398 35 H 5.082052 6.130175 3.320911 10.942715 6.139864 36 H 6.876786 8.915195 3.348994 7.712110 8.177485 37 H 6.891932 9.104648 4.071564 5.633663 8.093799 38 H 8.079673 10.312197 5.833894 3.489092 9.114794 39 H 6.608043 8.650448 4.888183 3.492865 7.456620 40 H 5.101158 7.181719 2.519357 5.646940 6.183487 41 H 4.195551 4.527655 4.927264 10.708773 4.579661 42 H 7.135882 6.242016 8.279489 14.920588 7.138367 43 H 6.722901 6.104796 7.446188 14.699345 6.989604 44 H 3.256579 3.959815 4.084375 10.971972 4.115712 45 H 2.511941 4.184314 2.758650 9.215207 3.742743 46 H 5.628502 6.944576 2.986740 9.629658 6.651284 47 H 6.629794 7.911764 3.467921 10.535648 7.733248 48 H 6.080005 6.931684 4.176793 11.319265 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374607 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879781 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965390 2.519489 1.503118 2.479308 17 C 7.204297 4.782145 4.813012 3.912257 4.670206 18 C 6.661863 4.379517 4.266505 3.668016 4.343730 19 C 10.360939 8.962786 8.925031 8.915561 9.256352 20 C 7.374867 5.359816 5.279501 4.930516 5.474339 21 C 8.368719 6.405241 6.525912 6.142992 6.763847 22 C 9.246640 7.484591 7.592202 7.340616 7.878809 23 C 9.242922 7.673300 7.625208 7.538688 7.927441 24 C 8.352219 6.826725 6.592818 6.594154 6.866876 25 C 7.375585 5.627597 5.337028 5.232403 5.557429 26 C 3.298172 2.514032 1.523567 2.534569 2.995634 27 C 3.710407 3.580682 2.532167 3.620004 3.662518 28 C 4.375671 4.720967 3.806715 4.767385 4.656431 29 C 4.688529 5.079993 4.350247 5.121796 5.096049 30 C 4.363243 4.392022 3.848214 4.420222 4.637414 31 C 3.672800 3.108368 2.562050 3.123245 3.615749 32 H 3.129313 4.453988 5.212205 6.623388 7.622728 33 H 1.081194 2.858398 3.576244 4.862507 5.899890 34 H 4.366797 2.653892 1.922023 2.480058 3.073655 35 H 4.908383 2.738590 2.167765 1.093678 2.154428 36 H 8.123975 5.740232 5.872312 4.948581 5.669757 37 H 8.615851 6.560142 6.818600 6.309543 7.041518 38 H 10.087207 8.347734 8.555180 8.272376 8.857750 39 H 8.597784 7.282583 6.933653 7.070189 7.209454 40 H 6.820422 5.136521 4.617571 4.606842 4.785546 41 H 3.993808 3.820293 2.723204 3.860304 3.814278 42 H 5.520904 6.127853 5.434079 6.172878 6.060660 43 H 5.014861 5.072943 4.697425 5.095098 5.350761 44 H 2.726351 1.091399 2.187957 2.814946 4.224993 45 H 3.301553 1.091499 2.176595 2.730014 4.173126 46 H 6.055763 4.217260 2.780182 2.167488 1.092404 47 H 6.834437 4.708818 3.511356 2.171037 1.093014 48 H 5.861772 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026625 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752081 10.290044 6.760421 27 C 4.869612 7.232941 6.550393 10.525411 7.367878 28 C 6.123987 8.525267 7.902972 11.860794 8.747645 29 C 6.573552 8.983443 8.548522 12.909430 9.544153 30 C 5.868156 8.211950 7.959614 12.727804 9.090935 31 C 4.526453 6.850057 6.606924 11.486450 7.762235 32 H 6.751984 7.919943 7.032514 8.868981 7.123467 33 H 5.723515 7.622172 7.212802 11.277798 8.073482 34 H 2.436187 4.184683 3.169494 7.100536 3.779848 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603661 2.938675 37 H 4.826328 2.738691 2.728249 4.582033 2.162193 38 H 6.863798 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032288 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761660 6.903007 42 H 7.638113 10.050431 9.625274 13.927487 10.614804 43 H 6.513100 8.771913 8.660998 13.621292 9.867021 44 H 3.381920 5.137854 5.005706 9.878821 6.125889 45 H 2.550381 3.917343 3.530026 8.124267 4.475604 46 H 2.764064 4.794660 4.184801 8.566122 5.079879 47 H 2.689894 4.481082 4.392495 9.426409 5.577317 48 H 3.434239 5.704173 5.400073 10.234681 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033769 9.075254 9.029450 7.920563 6.709412 27 C 8.700369 9.608569 9.363338 8.141116 7.055691 28 C 10.083181 10.991809 10.722640 9.478821 8.417631 29 C 10.843155 11.851447 11.708762 10.519764 9.377267 30 C 10.324440 11.432516 11.452551 10.358168 9.126910 31 C 8.970358 10.102089 10.183129 9.140837 7.877987 32 H 7.901998 8.349418 8.074924 7.306910 6.800065 33 H 9.095417 10.057623 10.110048 9.201451 8.145145 34 H 5.110571 6.003478 5.847818 4.729497 3.537616 35 H 6.800731 8.070151 8.398355 7.541226 6.166403 36 H 2.928710 4.249051 5.271933 5.285643 4.289511 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253182 9.046732 8.670197 7.395980 6.411862 42 H 11.920643 12.917983 12.746565 11.537086 10.416440 43 H 11.053939 12.214232 12.317443 11.269098 10.005232 44 H 7.092555 8.250073 8.560368 7.781450 6.545150 45 H 5.418959 6.519367 6.815957 6.094626 4.903533 46 H 6.435291 7.421497 7.300182 6.144100 4.914712 47 H 6.773068 7.928172 8.083021 7.119442 5.808717 48 H 7.826871 8.928789 8.928318 7.816188 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632347 5.619125 6.445066 7.211805 7.222869 33 H 3.133962 3.638467 4.047261 4.051573 3.593594 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295012 8.309026 9.596138 10.023514 9.207199 37 H 8.337178 9.144805 10.514345 11.160464 10.517354 38 H 10.054494 10.633245 12.018593 12.848763 12.383749 39 H 8.143540 8.179333 9.463133 10.596761 10.577022 40 H 5.888153 6.118080 7.457766 8.466649 8.308300 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921161 4.976795 4.043478 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321167 3.652284 4.735104 5.441112 5.223928 47 H 4.005068 4.724223 5.637668 5.959451 5.405800 48 H 2.663182 3.187433 3.925588 4.235476 3.849019 31 32 33 34 35 31 C 0.000000 32 H 6.483069 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432177 4.992607 4.943494 0.000000 35 H 2.826885 7.117660 4.779478 3.483024 0.000000 36 H 7.847481 8.722839 8.547650 5.226740 5.203740 37 H 9.140213 8.363593 9.278191 5.640289 6.814235 38 H 11.037443 9.107741 10.902325 7.027929 8.939598 39 H 9.436746 7.356033 9.471128 5.015995 8.079456 40 H 7.118489 6.432138 7.550335 2.749120 5.623593 41 H 3.368667 5.273160 4.193634 3.168536 4.519165 42 H 3.389583 7.994735 4.818593 6.929466 6.058257 43 H 2.135477 8.013858 4.107962 6.553552 4.569801 44 H 2.800647 5.152355 2.688977 3.638211 2.564080 45 H 4.101928 4.590910 3.792122 2.551068 3.022431 46 H 4.247335 7.394410 6.229642 2.649468 3.061933 47 H 4.426933 8.580168 6.823558 3.884172 2.514478 48 H 3.065674 7.872794 5.720532 3.745641 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306865 0.000000 38 H 4.709211 2.457822 0.000000 39 H 6.300249 4.958166 4.303582 0.000000 40 H 4.761544 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808565 10.093134 7.332195 5.429201 42 H 11.086559 12.243677 13.920545 11.572755 9.485736 43 H 9.717746 11.163451 13.134129 11.540362 9.228551 44 H 6.028950 7.106434 9.059736 8.294976 6.099198 45 H 4.822899 5.523239 7.340157 6.664988 4.587932 46 H 5.806162 6.871095 8.446840 6.371386 4.035785 47 H 5.371789 6.958772 8.857349 7.538838 5.152512 48 H 6.700827 8.106803 9.918428 8.081788 5.696704 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976521 4.522266 0.000000 45 H 4.562972 7.192362 6.079099 1.773114 0.000000 46 H 3.491176 6.396895 6.059444 4.762527 4.399947 47 H 4.892509 6.874095 5.986096 4.910840 4.820453 48 H 3.549987 5.132957 4.547085 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307194 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916149815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1110 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1110 585. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000060 -0.000000313 -0.000000335 2 9 0.000000182 0.000000409 0.000000219 3 9 0.000000423 0.000001053 0.000000279 4 8 0.000000162 0.000000270 -0.000000121 5 7 -0.000000019 0.000000115 0.000000607 6 7 -0.000000195 0.000000108 0.000000553 7 7 0.000000097 0.000000293 0.000000895 8 7 -0.000000106 -0.000000163 -0.000000308 9 7 -0.000000404 -0.000001074 -0.000000550 10 6 -0.000000100 -0.000000067 0.000000852 11 6 -0.000000159 0.000000077 0.000000785 12 6 0.000000037 0.000000032 0.000000262 13 6 0.000000026 0.000000354 0.000000013 14 6 0.000000099 0.000000043 -0.000000193 15 6 0.000000202 0.000000335 -0.000000359 16 6 -0.000000011 -0.000000140 -0.000000160 17 6 -0.000000166 -0.000000530 -0.000000453 18 6 -0.000000046 -0.000000475 -0.000000376 19 6 -0.000000290 -0.000001001 -0.000000456 20 6 -0.000000157 -0.000000592 -0.000000449 21 6 -0.000000301 -0.000000854 -0.000000461 22 6 -0.000000298 -0.000001009 -0.000000479 23 6 -0.000000293 -0.000000850 -0.000000455 24 6 -0.000000196 -0.000000577 -0.000000399 25 6 -0.000000190 -0.000000423 -0.000000394 26 6 0.000000185 0.000000440 0.000000165 27 6 0.000000219 0.000000665 0.000000236 28 6 0.000000282 0.000000906 0.000000338 29 6 0.000000412 0.000000973 0.000000331 30 6 0.000000256 0.000000825 0.000000379 31 6 0.000000159 0.000000574 0.000000288 32 1 -0.000000120 0.000000003 0.000000885 33 1 0.000000027 0.000000402 0.000000756 34 1 -0.000000032 -0.000000061 0.000000156 35 1 0.000000105 0.000000187 -0.000000108 36 1 -0.000000257 -0.000000732 -0.000000477 37 1 -0.000000352 -0.000000970 -0.000000420 38 1 -0.000000424 -0.000001192 -0.000000490 39 1 -0.000000144 -0.000000474 -0.000000424 40 1 -0.000000046 -0.000000263 -0.000000357 41 1 0.000000214 0.000000607 0.000000146 42 1 0.000000422 0.000001179 0.000000422 43 1 0.000000302 0.000000879 0.000000379 44 1 -0.000000027 0.000000090 0.000000393 45 1 -0.000000058 -0.000000145 0.000000214 46 1 0.000000187 0.000000321 -0.000000438 47 1 0.000000189 0.000000248 -0.000000573 48 1 0.000000263 0.000000517 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001192 RMS 0.000000452 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 0.000000036 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 72 DE= -7.69D-11 DEPred=-1.05D-11 R= 7.35D+00 Trust test= 7.35D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 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 --- 0.00210 0.00313 0.00330 0.00398 0.00765 Eigenvalues --- 0.00958 0.00988 0.01176 0.01444 0.01651 Eigenvalues --- 0.01805 0.01900 0.02042 0.02075 0.02078 Eigenvalues --- 0.02139 0.02152 0.02174 0.02185 0.02194 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02262 0.02266 0.02282 0.02293 0.02423 Eigenvalues --- 0.02435 0.02501 0.03156 0.04620 0.04728 Eigenvalues --- 0.04907 0.05034 0.05480 0.05555 0.05596 Eigenvalues --- 0.05708 0.05904 0.06060 0.06685 0.07361 Eigenvalues --- 0.07468 0.08484 0.08844 0.09779 0.12718 Eigenvalues --- 0.15062 0.15322 0.15769 0.15914 0.15938 Eigenvalues --- 0.15969 0.16002 0.16002 0.16009 0.16021 Eigenvalues --- 0.16029 0.16051 0.16156 0.16972 0.18486 Eigenvalues --- 0.19177 0.19538 0.20893 0.21729 0.22121 Eigenvalues --- 0.22230 0.22812 0.22999 0.23464 0.23835 Eigenvalues --- 0.24103 0.24511 0.24736 0.24925 0.24995 Eigenvalues --- 0.25059 0.25307 0.25739 0.25897 0.26849 Eigenvalues --- 0.27263 0.28423 0.29464 0.30355 0.30701 Eigenvalues --- 0.32773 0.33635 0.34449 0.34474 0.34538 Eigenvalues --- 0.34618 0.34706 0.34811 0.34856 0.35344 Eigenvalues --- 0.35420 0.35460 0.35477 0.35499 0.35503 Eigenvalues --- 0.35715 0.35906 0.36000 0.36602 0.37073 Eigenvalues --- 0.39481 0.40811 0.41591 0.42023 0.42437 Eigenvalues --- 0.42925 0.43973 0.45498 0.45884 0.46642 Eigenvalues --- 0.46833 0.46955 0.47030 0.47592 0.47781 Eigenvalues --- 0.48081 0.48449 0.49530 0.51257 0.51787 Eigenvalues --- 0.52682 0.53928 0.54321 0.56498 0.59620 Eigenvalues --- 0.63704 0.67968 1.26597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.33321995D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09839094D-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 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.468471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974691 6.690762 2 9 0 -2.005713 10.809889 2.800684 3 9 0 2.376880 9.376342 -0.045206 4 8 0 1.082202 8.429157 4.468246 5 7 0 1.113726 11.197463 5.094418 6 7 0 2.110726 10.925704 5.960579 7 7 0 2.709679 12.600561 4.564307 8 7 0 -0.487485 7.381429 6.489831 9 7 0 3.762027 4.214169 11.976207 10 6 0 3.041271 11.791811 5.602533 11 6 0 1.488467 12.192831 4.270739 12 6 0 -0.111225 10.433395 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351087 8.339120 4.375555 15 6 0 -1.359640 7.114141 3.454090 16 6 0 -1.472872 7.892053 5.805473 17 6 0 -2.183146 7.278342 8.048181 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979138 4.695373 11.264640 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114192 6.366089 10.060063 22 6 0 0.815953 5.792532 10.910347 23 6 0 2.015210 5.286092 10.390444 24 6 0 2.268739 5.363325 9.014990 25 6 0 1.329046 5.936215 8.173048 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297354 1.971189 28 6 0 1.290966 9.730391 0.659122 29 6 0 0.322971 10.513903 0.051132 30 6 0 -0.795761 10.871925 0.795767 31 6 0 -0.904815 10.438426 2.106543 32 1 0 3.992240 11.844986 6.115388 33 1 0 0.847758 12.585375 3.493320 34 1 0 0.913497 7.994715 5.326202 35 1 0 -2.211900 8.970715 4.138448 36 1 0 -2.733202 7.070676 8.954775 37 1 0 -1.027601 6.774978 10.479588 38 1 0 0.624863 5.741244 11.976800 39 1 0 3.197450 4.972057 8.613623 40 1 0 1.520223 5.990337 7.107176 41 1 0 1.956271 8.687225 2.415416 42 1 0 0.444781 10.833871 -0.977527 43 1 0 -1.585664 11.482755 0.372736 44 1 0 -0.939444 11.086312 4.830998 45 1 0 -0.257529 10.108590 6.143624 46 1 0 -0.475118 6.499510 3.636288 47 1 0 -2.250846 6.507581 3.634409 48 1 0 -1.360420 7.421573 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436663 3.891314 5.597122 2.838415 0.000000 6 N 5.915075 5.190705 6.208125 3.085071 1.348369 7 N 7.622598 5.343387 5.635064 4.478673 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367284 9 N 9.343900 12.687024 13.156027 9.017598 10.155734 10 C 7.197943 5.855474 6.178419 4.053640 2.080111 11 C 6.593034 4.035205 5.229653 3.790686 1.345227 12 C 4.083233 3.012064 5.822690 2.419818 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875091 2.436718 3.842159 15 C 3.713293 3.808268 5.596804 2.953028 5.047943 16 C 1.735557 4.222137 7.159200 2.933438 4.256973 17 C 1.713547 6.327679 9.523568 4.980241 5.912156 18 C 2.541054 6.343759 8.777350 4.077289 5.328707 19 C 8.184604 11.570420 12.255073 7.983138 9.155796 20 C 3.980310 7.628430 9.477668 4.755232 6.038314 21 C 4.696554 8.719162 10.834368 6.079147 7.036163 22 C 6.070422 9.944964 11.632040 6.965871 7.945249 23 C 6.760363 10.211983 11.214444 6.769179 7.987795 24 C 6.292556 9.303418 9.909751 5.610711 7.123349 25 C 4.977692 7.983458 8.970627 4.472276 6.099595 26 C 5.258510 2.373359 3.623314 2.355569 3.015539 27 C 6.417899 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341879 4.030659 4.674993 29 C 7.831496 3.615303 2.349865 4.943025 5.150464 30 C 6.916897 2.342547 3.606890 4.793846 4.714924 31 C 5.596670 1.353438 4.065411 3.682803 3.684839 32 H 7.980650 6.930665 6.830557 4.780092 3.122100 33 H 6.782828 3.431382 5.015702 4.275464 2.135545 34 H 4.110054 4.777576 5.736062 0.976365 3.217360 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237664 10.603239 6.044147 6.836050 37 H 4.420603 8.729420 11.363489 6.582083 7.289973 38 H 6.768008 10.807969 12.681173 7.988268 8.796392 39 H 7.118213 9.743893 9.749174 5.797411 7.448651 40 H 4.920741 7.362484 7.959614 3.619897 5.597374 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865273 4.503374 2.593573 5.987103 6.119493 43 H 7.356768 2.554236 4.507039 5.763260 5.446317 44 H 4.151769 2.309873 6.139982 3.358440 2.072981 45 H 3.489194 3.837084 6.765939 2.724384 2.041279 46 H 4.206826 4.649766 5.473888 2.615518 5.169268 47 H 3.464304 4.389197 6.571546 3.936617 5.953736 48 H 4.608590 3.471784 4.877946 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426363 6.416295 0.000000 9 N 9.162930 11.241676 7.628251 0.000000 10 C 1.320702 1.357182 5.717594 9.927934 0.000000 11 C 2.201903 1.320524 5.654941 11.322649 2.084633 12 C 2.428929 3.599160 3.369686 10.039903 3.467600 13 C 3.296759 4.404940 2.968398 10.008630 4.285968 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731835 6.920458 3.169830 10.357017 6.772328 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008216 8.025156 2.305287 7.756522 7.324420 18 C 5.221104 7.349926 1.377438 6.859216 6.524974 19 C 8.228258 10.366247 6.483145 1.162239 9.078698 20 C 5.608517 7.846396 2.461030 5.390397 6.827363 21 C 6.522738 8.777597 3.730525 4.829849 7.698375 22 C 7.247489 9.497773 4.874885 3.508082 8.313620 23 C 7.172032 9.376972 5.086128 2.591339 8.142559 24 C 6.347791 8.507678 4.248051 3.509883 7.318955 25 C 5.513714 7.703419 2.867341 4.832066 6.620216 26 C 4.032521 4.368329 4.425232 11.345274 4.659877 27 C 4.408337 4.469458 5.183497 11.515521 4.782694 28 C 5.496019 5.049860 6.532815 12.830092 5.634743 29 C 6.187666 5.515366 7.205976 13.918376 6.311914 30 C 5.926705 5.429381 6.685878 13.787726 6.218842 31 C 4.917776 4.876474 5.360281 12.567063 5.442903 32 H 2.099795 2.149816 6.334941 9.624530 1.081753 33 H 3.230629 2.148021 6.151667 12.269044 3.144841 34 H 3.229006 5.002056 1.921693 8.162673 4.361389 35 H 5.082051 6.130178 3.320910 10.942715 6.139864 36 H 6.876778 8.915199 3.348994 7.712113 8.177479 37 H 6.891956 9.104681 4.071568 5.633662 8.093824 38 H 8.079686 10.312214 5.833897 3.489092 9.114805 39 H 6.607990 8.650373 4.888181 3.492866 7.456548 40 H 5.101100 7.181646 2.519353 5.646940 6.183416 41 H 4.195572 4.527643 4.927261 10.708769 4.579672 42 H 7.135904 6.242025 8.279488 14.920584 7.138389 43 H 6.722916 6.104812 7.446189 14.699343 6.989622 44 H 3.256576 3.959820 4.084380 10.971973 4.115712 45 H 2.511934 4.184314 2.758650 9.215209 3.742739 46 H 5.628508 6.944564 2.986744 9.629664 6.651282 47 H 6.629796 7.911759 3.467923 10.535653 7.733247 48 H 6.080014 6.931680 4.176795 11.319270 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204305 4.782154 4.813015 3.912256 4.670202 18 C 6.661861 4.379521 4.266506 3.668016 4.343729 19 C 10.360919 8.962786 8.925030 8.915562 9.256356 20 C 7.374859 5.359819 5.279502 4.930517 5.474341 21 C 8.368734 6.405260 6.525922 6.142995 6.763845 22 C 9.246649 7.484606 7.592210 7.340619 7.878809 23 C 9.242905 7.673300 7.625208 7.538688 7.927444 24 C 8.352179 6.826711 6.592809 6.594153 6.866884 25 C 7.375546 5.627581 5.337017 5.232401 5.557437 26 C 3.298165 2.514032 1.523566 2.534569 2.995632 27 C 3.710392 3.580683 2.532167 3.620003 3.662515 28 C 4.375659 4.720968 3.806714 4.767384 4.656428 29 C 4.688525 5.079993 4.350247 5.121795 5.096046 30 C 4.363246 4.392022 3.848213 4.420222 4.637411 31 C 3.672803 3.108368 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212209 6.623387 7.622730 33 H 1.081194 2.858399 3.576230 4.862503 5.899877 34 H 4.366780 2.653892 1.922023 2.480058 3.073657 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123986 5.740241 5.872315 4.948580 5.669752 37 H 8.615889 6.560175 6.818618 6.309549 7.041513 38 H 10.087228 8.347756 8.555193 8.272380 8.857747 39 H 8.597724 7.282558 6.933637 7.070186 7.209464 40 H 6.820360 5.136490 4.617550 4.606838 4.785559 41 H 3.993787 3.820294 2.723205 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060657 43 H 5.014869 5.072943 4.697424 5.095098 5.350759 44 H 2.726358 1.091399 2.187958 2.814950 4.224995 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716314 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550392 10.525408 7.367876 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959616 12.727803 9.090936 31 C 4.526454 6.850060 6.606925 11.486449 7.762236 32 H 6.751975 7.919931 7.032497 8.868943 7.123443 33 H 5.723516 7.622187 7.212804 11.277781 8.073478 34 H 2.436185 4.184681 3.169492 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032293 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761656 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513101 8.771917 8.661001 13.621291 9.867023 44 H 3.381928 5.137868 5.005715 9.878823 6.125897 45 H 2.550381 3.917351 3.530031 8.124269 4.475609 46 H 2.764064 4.794657 4.184802 8.566128 5.079881 47 H 2.689893 4.481075 4.392493 9.426413 5.577317 48 H 3.434239 5.704170 5.400073 10.234686 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033777 9.075261 9.029449 7.920553 6.709401 27 C 8.700375 9.608574 9.363335 8.141104 7.055679 28 C 10.083188 10.991814 10.722637 9.478809 8.417619 29 C 10.843162 11.851453 11.708760 10.519753 9.377256 30 C 10.324450 11.432523 11.452550 10.358158 9.126900 31 C 8.970368 10.102096 10.183129 9.140828 7.877977 32 H 7.901997 8.349409 8.074889 7.306851 6.800010 33 H 9.095437 10.057635 10.110034 9.201414 8.145110 34 H 5.110578 6.003483 5.847816 4.729487 3.537603 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285649 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253188 9.046736 8.670193 7.395967 6.411848 42 H 11.920651 12.917989 12.746563 11.537075 10.416429 43 H 11.053949 12.214240 12.317443 11.269090 10.005224 44 H 7.092578 8.250092 8.560372 7.781440 6.545139 45 H 5.418981 6.519385 6.815960 6.094613 4.903519 46 H 6.435289 7.421497 7.300187 6.144111 4.914723 47 H 6.773060 7.928167 8.083024 7.119453 5.808729 48 H 7.826870 8.928789 8.928322 7.816195 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632362 5.619146 6.445093 7.211832 7.222891 33 H 3.133942 3.638433 4.047227 4.051550 3.593585 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596137 10.023515 9.207202 37 H 8.337195 9.144820 10.514360 11.160480 10.517372 38 H 10.054506 10.633255 12.018603 12.848774 12.383762 39 H 8.143522 8.179313 9.463113 10.596742 10.577006 40 H 5.888132 6.118058 7.457744 8.466629 8.308282 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976793 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652279 4.735098 5.441106 5.223924 47 H 4.005067 4.724221 5.637665 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235472 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483085 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992600 4.943474 0.000000 35 H 2.826886 7.117660 4.779483 3.483022 0.000000 36 H 7.847485 8.722827 8.547670 5.226739 5.203740 37 H 9.140231 8.363613 9.278234 5.640302 6.814242 38 H 11.037455 9.107747 10.902351 7.027937 8.939602 39 H 9.436730 7.355952 9.471070 5.015979 8.079452 40 H 7.118471 6.432062 7.550277 2.749094 5.623588 41 H 3.368667 5.273179 4.193596 3.168536 4.519165 42 H 3.389583 7.994764 4.818571 6.929466 6.058259 43 H 2.135477 8.013880 4.107962 6.553552 4.569803 44 H 2.800645 5.152354 2.688989 3.638212 2.564083 45 H 4.101926 4.590905 3.792128 2.551069 3.022426 46 H 4.247331 7.394412 6.229622 2.649471 3.061933 47 H 4.426932 8.580167 6.823550 3.884173 2.514479 48 H 3.065671 7.872803 5.720516 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306852 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761552 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808578 10.093143 7.332174 5.429176 42 H 11.086561 12.243693 13.920556 11.572736 9.485716 43 H 9.717750 11.163470 13.134142 11.540346 9.228535 44 H 6.028966 7.106472 9.059762 8.294954 6.099172 45 H 4.822908 5.523275 7.340182 6.664965 4.587902 46 H 5.806158 6.871090 8.446838 6.371400 4.035802 47 H 5.371781 6.958758 8.857340 7.538855 5.152534 48 H 6.700822 8.106800 9.918426 8.081798 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491171 6.396889 6.059440 4.762529 4.399948 47 H 4.892507 6.874093 5.986095 4.910844 4.820451 48 H 3.549987 5.132954 4.547081 4.414828 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918716945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000015 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 3.98D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2792 367. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000105 -0.000000309 -0.000000307 2 9 0.000000131 0.000000415 0.000000237 3 9 0.000000369 0.000001072 0.000000319 4 8 0.000000062 0.000000186 -0.000000041 5 7 -0.000000037 0.000000062 0.000000391 6 7 -0.000000087 0.000000009 0.000000763 7 7 -0.000000239 0.000000249 0.000000839 8 7 -0.000000065 -0.000000206 -0.000000278 9 7 -0.000000392 -0.000001076 -0.000000536 10 6 -0.000000063 -0.000000095 0.000000741 11 6 0.000000017 0.000000380 0.000000845 12 6 0.000000048 0.000000010 0.000000280 13 6 0.000000155 0.000000242 0.000000165 14 6 0.000000112 0.000000101 -0.000000164 15 6 0.000000180 0.000000313 -0.000000366 16 6 -0.000000012 -0.000000127 -0.000000286 17 6 -0.000000136 -0.000000525 -0.000000472 18 6 -0.000000156 -0.000000488 -0.000000245 19 6 -0.000000290 -0.000001025 -0.000000474 20 6 -0.000000208 -0.000000569 -0.000000398 21 6 -0.000000290 -0.000000831 -0.000000475 22 6 -0.000000328 -0.000000972 -0.000000483 23 6 -0.000000317 -0.000000829 -0.000000432 24 6 -0.000000240 -0.000000564 -0.000000501 25 6 -0.000000100 -0.000000507 -0.000000373 26 6 0.000000199 0.000000502 0.000000172 27 6 0.000000270 0.000000635 0.000000211 28 6 0.000000347 0.000000896 0.000000251 29 6 0.000000364 0.000000997 0.000000358 30 6 0.000000285 0.000000810 0.000000369 31 6 0.000000155 0.000000611 0.000000192 32 1 -0.000000127 -0.000000013 0.000000891 33 1 0.000000068 0.000000358 0.000000818 34 1 0.000000020 0.000000030 -0.000000007 35 1 0.000000081 0.000000183 -0.000000119 36 1 -0.000000206 -0.000000746 -0.000000483 37 1 -0.000000333 -0.000000936 -0.000000420 38 1 -0.000000415 -0.000001177 -0.000000473 39 1 -0.000000130 -0.000000504 -0.000000420 40 1 -0.000000057 -0.000000268 -0.000000378 41 1 0.000000217 0.000000609 0.000000166 42 1 0.000000432 0.000001169 0.000000434 43 1 0.000000301 0.000000869 0.000000400 44 1 -0.000000024 0.000000080 0.000000345 45 1 -0.000000133 -0.000000112 0.000000280 46 1 0.000000206 0.000000322 -0.000000429 47 1 0.000000197 0.000000260 -0.000000567 48 1 0.000000270 0.000000512 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001177 RMS 0.000000451 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 0.000000027 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= 8.59D-11 DEPred=-9.47D-12 R=-9.08D+00 Trust test=-9.08D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00216 0.00303 0.00329 0.00410 0.00772 Eigenvalues --- 0.00960 0.00988 0.01165 0.01440 0.01650 Eigenvalues --- 0.01805 0.01900 0.02041 0.02075 0.02078 Eigenvalues --- 0.02139 0.02152 0.02174 0.02185 0.02194 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02262 0.02266 0.02282 0.02293 0.02423 Eigenvalues --- 0.02437 0.02501 0.03158 0.04625 0.04725 Eigenvalues --- 0.04902 0.05034 0.05481 0.05562 0.05596 Eigenvalues --- 0.05795 0.05930 0.06057 0.06688 0.07396 Eigenvalues --- 0.07452 0.08480 0.08832 0.09784 0.12710 Eigenvalues --- 0.15068 0.15314 0.15810 0.15909 0.15931 Eigenvalues --- 0.15969 0.16002 0.16002 0.16009 0.16022 Eigenvalues --- 0.16030 0.16050 0.16155 0.16961 0.18522 Eigenvalues --- 0.19083 0.19527 0.20879 0.21735 0.22125 Eigenvalues --- 0.22269 0.22844 0.23002 0.23467 0.23833 Eigenvalues --- 0.24098 0.24500 0.24733 0.24926 0.24998 Eigenvalues --- 0.25060 0.25303 0.25734 0.25889 0.26846 Eigenvalues --- 0.27262 0.28438 0.29465 0.30344 0.30693 Eigenvalues --- 0.32767 0.33625 0.34452 0.34484 0.34536 Eigenvalues --- 0.34619 0.34706 0.34813 0.34853 0.35345 Eigenvalues --- 0.35420 0.35460 0.35475 0.35499 0.35503 Eigenvalues --- 0.35716 0.35905 0.36001 0.36615 0.37097 Eigenvalues --- 0.39474 0.40817 0.41591 0.42050 0.42432 Eigenvalues --- 0.42896 0.43962 0.45488 0.45848 0.46646 Eigenvalues --- 0.46813 0.46946 0.47038 0.47586 0.47810 Eigenvalues --- 0.48080 0.48451 0.49416 0.51140 0.51710 Eigenvalues --- 0.52715 0.53922 0.54346 0.56513 0.59640 Eigenvalues --- 0.63692 0.67984 1.26617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.18783123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15726141D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 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-0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 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 0.000013 0.000004 NO Predicted change in Energy=-4.162309D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963370 7.974695 6.690762 2 9 0 -2.005712 10.809886 2.800685 3 9 0 2.376886 9.376349 -0.045204 4 8 0 1.082205 8.429156 4.468246 5 7 0 1.113722 11.197466 5.094416 6 7 0 2.110731 10.925705 5.960567 7 7 0 2.709662 12.600579 4.564305 8 7 0 -0.487484 7.381425 6.489831 9 7 0 3.762021 4.214158 11.976208 10 6 0 3.041268 11.791821 5.602520 11 6 0 1.488450 12.192846 4.270744 12 6 0 -0.111224 10.433392 5.111896 13 6 0 -0.056025 9.193827 4.178893 14 6 0 -1.351084 8.339117 4.375554 15 6 0 -1.359633 7.114137 3.454090 16 6 0 -1.472870 7.892050 5.805472 17 6 0 -2.183144 7.278346 8.048182 18 6 0 -0.863338 7.033939 7.768628 19 6 0 2.979133 4.695364 11.264641 20 6 0 0.124099 6.441114 8.680367 21 6 0 -0.114184 6.366106 10.060066 22 6 0 0.815959 5.792546 10.910350 23 6 0 2.015207 5.286086 10.390444 24 6 0 2.268727 5.363302 9.014988 25 6 0 1.329036 5.936194 8.173046 26 6 0 0.063086 9.648903 2.729765 27 6 0 1.179774 9.297357 1.971191 28 6 0 1.290970 9.730394 0.659124 29 6 0 0.322974 10.513905 0.051134 30 6 0 -0.795759 10.871924 0.795769 31 6 0 -0.904813 10.438425 2.106544 32 1 0 3.992241 11.844996 6.115367 33 1 0 0.847731 12.585393 3.493335 34 1 0 0.913501 7.994713 5.326202 35 1 0 -2.211898 8.970710 4.138445 36 1 0 -2.733199 7.070682 8.954777 37 1 0 -1.027585 6.775012 10.479592 38 1 0 0.624875 5.741272 11.976805 39 1 0 3.197432 4.972017 8.613620 40 1 0 1.520207 5.990303 7.107172 41 1 0 1.956276 8.687229 2.415418 42 1 0 0.444785 10.833875 -0.977525 43 1 0 -1.585662 11.482753 0.372737 44 1 0 -0.939447 11.086306 4.831001 45 1 0 -0.257527 10.108587 6.143626 46 1 0 -0.475110 6.499507 3.636290 47 1 0 -2.250839 6.507575 3.634407 48 1 0 -1.360411 7.421568 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907965 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436659 3.891310 5.597119 2.838420 0.000000 6 N 5.915078 5.190701 6.208109 3.085068 1.348369 7 N 7.622592 5.343378 5.635067 4.478685 2.190152 8 N 2.553890 5.260148 7.408846 2.765586 4.367289 9 N 9.343900 12.687025 13.156031 9.017600 10.155744 10 C 7.197944 5.855467 6.178406 4.053643 2.080111 11 C 6.593025 4.035198 5.229664 3.790700 1.345227 12 C 4.083228 3.012064 5.822689 2.419819 1.443817 13 C 4.030933 2.883121 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713297 3.808270 5.596805 2.953026 5.047944 16 C 1.735557 4.222135 7.159201 2.933439 4.256975 17 C 1.713547 6.327676 9.523569 4.980241 5.912154 18 C 2.541054 6.343757 8.777352 4.077289 5.328709 19 C 8.184603 11.570420 12.255077 7.983140 9.155805 20 C 3.980310 7.628429 9.477670 4.755232 6.038318 21 C 4.696555 8.719155 10.834365 6.079142 7.036155 22 C 6.070422 9.944958 11.632037 6.965867 7.945245 23 C 6.760362 10.211983 11.214446 6.769181 7.987803 24 C 6.292555 9.303423 9.909759 5.610718 7.123370 25 C 4.977691 7.983463 8.970634 4.472284 6.099615 26 C 5.258508 2.373359 3.623314 2.355569 3.015536 27 C 6.417899 3.622585 2.346308 2.645483 3.656408 28 C 7.586999 4.076726 1.341878 4.030659 4.674990 29 C 7.831495 3.615303 2.349865 4.943025 5.150460 30 C 6.916894 2.342547 3.606890 4.793846 4.714919 31 C 5.596667 1.353438 4.065411 3.682804 3.684835 32 H 7.980654 6.930658 6.830536 4.780092 3.122100 33 H 6.782814 3.431374 5.015729 4.275481 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217365 35 H 2.840965 2.283568 6.222892 3.354573 4.114860 36 H 2.448669 7.237660 10.603240 6.044147 6.836047 37 H 4.420604 8.729408 11.363481 6.582073 7.289954 38 H 6.768008 10.807961 12.681168 7.988262 8.796380 39 H 7.118211 9.743902 9.749187 5.797423 7.448681 40 H 4.920739 7.362494 7.959628 3.619914 5.597407 41 H 6.556614 4.511258 2.589683 2.246042 3.766726 42 H 8.865272 4.503374 2.593573 5.987103 6.119489 43 H 7.356765 2.554236 4.507039 5.763260 5.446312 44 H 4.151759 2.309873 6.139983 3.358440 2.072980 45 H 3.489189 3.837086 6.765938 2.724384 2.041280 46 H 4.206829 4.649768 5.473892 2.615516 5.169269 47 H 3.464310 4.389197 6.571547 3.936615 5.953736 48 H 4.608594 3.471786 4.877947 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426371 6.416304 0.000000 9 N 9.162945 11.241700 7.628250 0.000000 10 C 1.320702 1.357182 5.717604 9.927958 0.000000 11 C 2.201904 1.320524 5.654947 11.322665 2.084632 12 C 2.428930 3.599160 3.369686 10.039904 3.467600 13 C 3.296755 4.404944 2.968398 10.008631 4.285967 14 C 4.602919 5.889427 2.476519 10.046346 5.720084 15 C 5.731833 6.920462 3.169828 10.357012 6.772327 16 C 4.697798 6.419058 1.303868 8.888698 5.968822 17 C 6.008221 8.025155 2.305287 7.756521 7.324424 18 C 5.221112 7.349932 1.377438 6.859215 6.524983 19 C 8.228273 10.366269 6.483145 1.162239 9.078721 20 C 5.608527 7.846407 2.461030 5.390396 6.827377 21 C 6.522736 8.777593 3.730523 4.829850 7.698374 22 C 7.247490 9.497774 4.874884 3.508082 8.313624 23 C 7.172045 9.376991 5.086127 2.591339 8.142579 24 C 6.347817 8.507713 4.248051 3.509883 7.318990 25 C 5.513740 7.703451 2.867342 4.832066 6.620249 26 C 4.032512 4.368328 4.425232 11.345276 4.659870 27 C 4.408324 4.469461 5.183498 11.515523 4.782684 28 C 5.496004 5.049860 6.532817 12.830095 5.634730 29 C 6.187653 5.515361 7.205976 13.918378 6.311900 30 C 5.926695 5.429373 6.685878 13.787727 6.218830 31 C 4.917768 4.876467 5.360282 12.567064 5.442893 32 H 2.099795 2.149816 6.334953 9.624560 1.081753 33 H 3.230629 2.148021 6.151672 12.269058 3.144841 34 H 3.229007 5.002068 1.921695 8.162674 4.361395 35 H 5.082052 6.130176 3.320910 10.942715 6.139864 36 H 6.876784 8.915197 3.348994 7.712111 8.177484 37 H 6.891943 9.104662 4.071565 5.633663 8.093810 38 H 8.079680 10.312205 5.833895 3.489092 9.114801 39 H 6.608025 8.650423 4.888182 3.492866 7.456596 40 H 5.101138 7.181694 2.519355 5.646940 6.183463 41 H 4.195559 4.527651 4.927263 10.708771 4.579664 42 H 7.135890 6.242018 8.279489 14.920586 7.138374 43 H 6.722906 6.104800 7.446189 14.699344 6.989610 44 H 3.256578 3.959816 4.084377 10.971973 4.115712 45 H 2.511939 4.184314 2.758651 9.215209 3.742742 46 H 5.628504 6.944571 2.986741 9.629659 6.651282 47 H 6.629795 7.911762 3.467921 10.535648 7.733247 48 H 6.080008 6.931682 4.176793 11.319266 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879778 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965391 2.519490 1.503118 2.479308 17 C 7.204300 4.782148 4.813013 3.912257 4.670205 18 C 6.661863 4.379519 4.266505 3.668016 4.343729 19 C 10.360934 8.962787 8.925031 8.915561 9.256352 20 C 7.374865 5.359818 5.279501 4.930516 5.474339 21 C 8.368726 6.405248 6.525916 6.142993 6.763845 22 C 9.246645 7.484597 7.592205 7.340617 7.878808 23 C 9.242917 7.673300 7.625208 7.538688 7.927441 24 C 8.352206 6.826721 6.592815 6.594153 6.866878 25 C 7.375572 5.627591 5.337024 5.232402 5.557431 26 C 3.298169 2.514032 1.523567 2.534569 2.995633 27 C 3.710402 3.580682 2.532167 3.620004 3.662517 28 C 4.375667 4.720967 3.806714 4.767384 4.656430 29 C 4.688528 5.079993 4.350247 5.121795 5.096048 30 C 4.363244 4.392022 3.848214 4.420222 4.637413 31 C 3.672801 3.108368 2.562050 3.123245 3.615748 32 H 3.129313 4.453988 5.212206 6.623388 7.622728 33 H 1.081193 2.858398 3.576239 4.862505 5.899885 34 H 4.366792 2.653892 1.922023 2.480058 3.073655 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123979 5.740235 5.872313 4.948580 5.669755 37 H 8.615866 6.560154 6.818607 6.309545 7.041516 38 H 10.087216 8.347743 8.555185 8.272377 8.857748 39 H 8.597764 7.282574 6.933647 7.070188 7.209456 40 H 6.820400 5.136510 4.617563 4.606840 4.785550 41 H 3.993801 3.820293 2.723204 3.860303 3.814277 42 H 5.520903 6.127853 5.434079 6.172877 6.060659 43 H 5.014864 5.072943 4.697425 5.095098 5.350760 44 H 2.726353 1.091399 2.187957 2.814947 4.224994 45 H 3.301553 1.091499 2.176595 2.730013 4.173126 46 H 6.055758 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752082 10.290043 6.760421 27 C 4.869612 7.232941 6.550393 10.525410 7.367877 28 C 6.123987 8.525267 7.902972 11.860793 8.747644 29 C 6.573552 8.983443 8.548522 12.909429 9.544152 30 C 5.868156 8.211951 7.959615 12.727804 9.090935 31 C 4.526453 6.850058 6.606924 11.486450 7.762236 32 H 6.751982 7.919940 7.032510 8.868971 7.123460 33 H 5.723515 7.622177 7.212803 11.277794 8.073481 34 H 2.436186 4.184682 3.169494 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738689 2.728249 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777509 4.032290 2.684769 4.592372 2.151113 41 H 4.887107 7.130762 6.272197 9.761658 6.903005 42 H 7.638113 10.050431 9.625274 13.927486 10.614803 43 H 6.513100 8.771914 8.660999 13.621291 9.867022 44 H 3.381923 5.137859 5.005709 9.878823 6.125892 45 H 2.550381 3.917346 3.530028 8.124269 4.475606 46 H 2.764064 4.794659 4.184801 8.566123 5.079879 47 H 2.689894 4.481080 4.392494 9.426409 5.577316 48 H 3.434239 5.704172 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033772 9.075257 9.029449 7.920560 6.709408 27 C 8.700371 9.608571 9.363336 8.141111 7.055686 28 C 10.083184 10.991811 10.722639 9.478816 8.417626 29 C 10.843157 11.851449 11.708761 10.519760 9.377263 30 C 10.324444 11.432518 11.452550 10.358164 9.126906 31 C 8.970362 10.102092 10.183129 9.140833 7.877983 32 H 7.902001 8.349418 8.074915 7.306891 6.800047 33 H 9.095425 10.057628 10.110044 9.201439 8.145133 34 H 5.110574 6.003480 5.847817 4.729493 3.537611 35 H 6.800732 8.070152 8.398355 7.541225 6.166402 36 H 2.928708 4.249050 5.271934 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253184 9.046733 8.670195 7.395975 6.411857 42 H 11.920646 12.917985 12.746564 11.537081 10.416435 43 H 11.053943 12.214235 12.317443 11.269095 10.005229 44 H 7.092564 8.250081 8.560370 7.781446 6.545146 45 H 5.418968 6.519374 6.815959 6.094622 4.903528 46 H 6.435290 7.421496 7.300183 6.144103 4.914715 47 H 6.773064 7.928169 8.083020 7.119445 5.808720 48 H 7.826870 8.928788 8.928318 7.816189 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632352 5.619131 6.445075 7.211813 7.222876 33 H 3.133956 3.638456 4.047250 4.051566 3.593591 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295012 8.309026 9.596138 10.023514 9.207200 37 H 8.337184 9.144810 10.514351 11.160470 10.517361 38 H 10.054499 10.633248 12.018597 12.848767 12.383754 39 H 8.143533 8.179326 9.463125 10.596754 10.577016 40 H 5.888145 6.118072 7.457758 8.466641 8.308293 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976795 4.043477 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321165 3.652281 4.735102 5.441110 5.223927 47 H 4.005068 4.724222 5.637667 5.959450 5.405800 48 H 2.663181 3.187432 3.925587 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483074 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432177 4.992605 4.943487 0.000000 35 H 2.826885 7.117660 4.779480 3.483023 0.000000 36 H 7.847483 8.722836 8.547657 5.226740 5.203740 37 H 9.140219 8.363603 9.278207 5.640294 6.814238 38 H 11.037448 9.107747 10.902335 7.027932 8.939600 39 H 9.436740 7.356006 9.471108 5.015989 8.079454 40 H 7.118482 6.432112 7.550315 2.749110 5.623590 41 H 3.368667 5.273166 4.193622 3.168536 4.519165 42 H 3.389583 7.994744 4.818586 6.929466 6.058258 43 H 2.135477 8.013865 4.107962 6.553553 4.569801 44 H 2.800646 5.152355 2.688981 3.638212 2.564081 45 H 4.101927 4.590909 3.792124 2.551068 3.022430 46 H 4.247333 7.394410 6.229635 2.649468 3.061933 47 H 4.426932 8.580167 6.823555 3.884172 2.514479 48 H 3.065673 7.872797 5.720527 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306860 0.000000 38 H 4.709209 2.457822 0.000000 39 H 6.300251 4.958166 4.303582 0.000000 40 H 4.761547 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808570 10.093137 7.332187 5.429191 42 H 11.086560 12.243683 13.920549 11.572748 9.485728 43 H 9.717747 11.163458 13.134134 11.540356 9.228545 44 H 6.028956 7.106448 9.059746 8.294968 6.099188 45 H 4.822903 5.523252 7.340167 6.664980 4.587921 46 H 5.806161 6.871092 8.446838 6.371389 4.035790 47 H 5.371787 6.958766 8.857345 7.538843 5.152519 48 H 6.700825 8.106801 9.918426 8.081790 5.696706 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976520 4.522265 0.000000 45 H 4.562972 7.192362 6.079098 1.773114 0.000000 46 H 3.491173 6.396893 6.059443 4.762527 4.399947 47 H 4.892508 6.874094 5.986096 4.910841 4.820452 48 H 3.549987 5.132956 4.547084 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916872720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000008 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2858 2397. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000088 -0.000000322 -0.000000347 2 9 0.000000158 0.000000416 0.000000232 3 9 0.000000410 0.000001055 0.000000297 4 8 0.000000112 0.000000223 -0.000000004 5 7 -0.000000074 0.000000114 0.000000580 6 7 -0.000000116 0.000000020 0.000000537 7 7 0.000000029 0.000000261 0.000000889 8 7 -0.000000085 -0.000000189 -0.000000267 9 7 -0.000000412 -0.000001068 -0.000000559 10 6 -0.000000118 0.000000008 0.000000870 11 6 -0.000000041 0.000000145 0.000000766 12 6 -0.000000016 0.000000032 0.000000300 13 6 0.000000050 0.000000284 0.000000057 14 6 0.000000089 0.000000127 -0.000000176 15 6 0.000000201 0.000000324 -0.000000377 16 6 0.000000027 -0.000000133 -0.000000216 17 6 -0.000000155 -0.000000547 -0.000000416 18 6 -0.000000089 -0.000000459 -0.000000395 19 6 -0.000000161 -0.000001084 -0.000000335 20 6 -0.000000184 -0.000000594 -0.000000409 21 6 -0.000000301 -0.000000851 -0.000000481 22 6 -0.000000428 -0.000000953 -0.000000431 23 6 -0.000000342 -0.000000817 -0.000000510 24 6 -0.000000163 -0.000000574 -0.000000525 25 6 -0.000000196 -0.000000422 -0.000000396 26 6 0.000000175 0.000000469 0.000000179 27 6 0.000000232 0.000000664 0.000000214 28 6 0.000000307 0.000000904 0.000000318 29 6 0.000000377 0.000000977 0.000000347 30 6 0.000000280 0.000000820 0.000000351 31 6 0.000000188 0.000000573 0.000000281 32 1 -0.000000139 -0.000000002 0.000000879 33 1 0.000000029 0.000000383 0.000000756 34 1 0.000000007 0.000000007 0.000000016 35 1 0.000000093 0.000000176 -0.000000112 36 1 -0.000000238 -0.000000722 -0.000000498 37 1 -0.000000334 -0.000000975 -0.000000418 38 1 -0.000000413 -0.000001201 -0.000000467 39 1 -0.000000114 -0.000000487 -0.000000417 40 1 -0.000000041 -0.000000259 -0.000000356 41 1 0.000000224 0.000000602 0.000000148 42 1 0.000000423 0.000001177 0.000000426 43 1 0.000000304 0.000000876 0.000000387 44 1 -0.000000028 0.000000088 0.000000377 45 1 -0.000000081 -0.000000146 0.000000228 46 1 0.000000190 0.000000313 -0.000000433 47 1 0.000000190 0.000000255 -0.000000566 48 1 0.000000262 0.000000512 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001201 RMS 0.000000451 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 0.000000031 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 74 DE= -2.23D-11 DEPred=-4.16D-12 R= 5.35D+00 Trust test= 5.35D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00214 0.00315 0.00327 0.00391 0.00763 Eigenvalues --- 0.00955 0.00982 0.01181 0.01448 0.01651 Eigenvalues --- 0.01805 0.01900 0.02041 0.02075 0.02078 Eigenvalues --- 0.02139 0.02151 0.02174 0.02185 0.02194 Eigenvalues --- 0.02206 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02261 0.02266 0.02284 0.02294 0.02422 Eigenvalues --- 0.02431 0.02502 0.03156 0.04625 0.04732 Eigenvalues --- 0.04904 0.05034 0.05474 0.05551 0.05596 Eigenvalues --- 0.05712 0.05909 0.06058 0.06684 0.07376 Eigenvalues --- 0.07492 0.08484 0.08850 0.09782 0.12729 Eigenvalues --- 0.15076 0.15323 0.15801 0.15912 0.15941 Eigenvalues --- 0.15970 0.16002 0.16002 0.16009 0.16022 Eigenvalues --- 0.16028 0.16051 0.16158 0.16975 0.18453 Eigenvalues --- 0.19180 0.19571 0.20977 0.21698 0.22130 Eigenvalues --- 0.22199 0.22815 0.23002 0.23468 0.23837 Eigenvalues --- 0.24099 0.24519 0.24746 0.24927 0.25003 Eigenvalues --- 0.25058 0.25316 0.25742 0.25907 0.26846 Eigenvalues --- 0.27293 0.28415 0.29466 0.30339 0.30744 Eigenvalues --- 0.32767 0.33608 0.34453 0.34482 0.34536 Eigenvalues --- 0.34624 0.34708 0.34812 0.34852 0.35345 Eigenvalues --- 0.35420 0.35460 0.35477 0.35498 0.35503 Eigenvalues --- 0.35716 0.35908 0.36001 0.36605 0.37107 Eigenvalues --- 0.39454 0.40864 0.41608 0.42110 0.42424 Eigenvalues --- 0.42943 0.43992 0.45506 0.45839 0.46637 Eigenvalues --- 0.46782 0.46947 0.47068 0.47584 0.47812 Eigenvalues --- 0.48082 0.48467 0.49486 0.51219 0.51784 Eigenvalues --- 0.52699 0.53914 0.54359 0.56507 0.59664 Eigenvalues --- 0.63754 0.67984 1.26648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.99006016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13757755D-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 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10934 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 -0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 -0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 -0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 -0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11769 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11194 0.00000 0.00000 -0.00000 -0.00000 -3.11195 D5 1.26012 0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 -0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00001 -0.00001 -1.57248 D15 2.56493 -0.00000 0.00000 -0.00002 -0.00002 2.56491 D16 0.52385 -0.00000 0.00000 -0.00002 -0.00002 0.52383 D17 1.52624 -0.00000 0.00000 -0.00002 -0.00002 1.52622 D18 -0.61956 -0.00000 0.00000 -0.00002 -0.00002 -0.61958 D19 -2.66063 -0.00000 0.00000 -0.00002 -0.00002 -2.66065 D20 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 3.14047 -0.00000 0.00000 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0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12552 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.535268D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.974690 6.690762 2 9 0 -2.005712 10.809892 2.800685 3 9 0 2.376876 9.376337 -0.045208 4 8 0 1.082202 8.429158 4.468246 5 7 0 1.113728 11.197463 5.094417 6 7 0 2.110725 10.925706 5.960582 7 7 0 2.709685 12.600555 4.564304 8 7 0 -0.487484 7.381431 6.489833 9 7 0 3.762028 4.214170 11.976208 10 6 0 3.041273 11.791810 5.602535 11 6 0 1.488474 12.192827 4.270734 12 6 0 -0.111223 10.433397 5.111894 13 6 0 -0.056028 9.193830 4.178893 14 6 0 -1.351088 8.339123 4.375556 15 6 0 -1.359642 7.114143 3.454091 16 6 0 -1.472872 7.892055 5.805474 17 6 0 -2.183146 7.278340 8.048180 18 6 0 -0.863339 7.033939 7.768629 19 6 0 2.979139 4.695373 11.264641 20 6 0 0.124100 6.441116 8.680367 21 6 0 -0.114197 6.366079 10.060062 22 6 0 0.815948 5.792522 10.910346 23 6 0 2.015211 5.286093 10.390444 24 6 0 2.268744 5.363337 9.014992 25 6 0 1.329051 5.936226 8.173050 26 6 0 0.063082 9.648904 2.729764 27 6 0 1.179768 9.297352 1.971188 28 6 0 1.290963 9.730388 0.659121 29 6 0 0.322969 10.513900 0.051131 30 6 0 -0.795762 10.871924 0.795767 31 6 0 -0.904815 10.438427 2.106543 32 1 0 3.992241 11.844986 6.115392 33 1 0 0.847767 12.585367 3.493311 34 1 0 0.913497 7.994717 5.326202 35 1 0 -2.211901 8.970718 4.138450 36 1 0 -2.733203 7.070673 8.954774 37 1 0 -1.027610 6.774959 10.479587 38 1 0 0.624854 5.741225 11.976798 39 1 0 3.197460 4.972077 8.613626 40 1 0 1.520232 5.990356 7.107179 41 1 0 1.956268 8.687223 2.415415 42 1 0 0.444778 10.833868 -0.977529 43 1 0 -1.585664 11.482755 0.372736 44 1 0 -0.939442 11.086315 4.830998 45 1 0 -0.257528 10.108593 6.143624 46 1 0 -0.475120 6.499512 3.636289 47 1 0 -2.250849 6.507583 3.634411 48 1 0 -1.360423 7.421575 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907971 0.000000 3 F 8.709545 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436667 3.891314 5.597123 2.838414 0.000000 6 N 5.915077 5.190705 6.208132 3.085073 1.348369 7 N 7.622602 5.343389 5.635064 4.478670 2.190152 8 N 2.553890 5.260149 7.408844 2.765585 4.367284 9 N 9.343901 12.687025 13.156028 9.017599 10.155734 10 C 7.197946 5.855475 6.178425 4.053640 2.080111 11 C 6.593039 4.035206 5.229649 3.790682 1.345227 12 C 4.083237 3.012063 5.822690 2.419818 1.443817 13 C 4.030936 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875091 2.436718 3.842159 15 C 3.713291 3.808268 5.596802 2.953029 5.047943 16 C 1.735557 4.222138 7.159199 2.933438 4.256974 17 C 1.713547 6.327681 9.523568 4.980242 5.912160 18 C 2.541054 6.343761 8.777350 4.077289 5.328708 19 C 8.184604 11.570421 12.255074 7.983139 9.155796 20 C 3.980310 7.628431 9.477668 4.755232 6.038315 21 C 4.696554 8.719166 10.834371 6.079150 7.036171 22 C 6.070422 9.944967 11.632042 6.965874 7.945257 23 C 6.760363 10.211984 11.214444 6.769180 7.987795 24 C 6.292556 9.303416 9.909747 5.610708 7.123342 25 C 4.977692 7.983456 8.970623 4.472272 6.099587 26 C 5.258511 2.373359 3.623314 2.355569 3.015539 27 C 6.417899 3.622585 2.346308 2.645483 3.656411 28 C 7.586999 4.076726 1.341878 4.030659 4.674994 29 C 7.831497 3.615303 2.349865 4.943025 5.150465 30 C 6.916898 2.342547 3.606890 4.793846 4.714925 31 C 5.596671 1.353438 4.065411 3.682803 3.684840 32 H 7.980652 6.930667 6.830566 4.780093 3.122100 33 H 6.782834 3.431383 5.015693 4.275457 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217359 35 H 2.840965 2.283569 6.222893 3.354574 4.114860 36 H 2.448668 7.237666 10.603239 6.044148 6.836054 37 H 4.420603 8.729427 11.363494 6.582089 7.289988 38 H 6.768007 10.807975 12.681178 7.988273 8.796403 39 H 7.118213 9.743889 9.749168 5.797405 7.448638 40 H 4.920742 7.362479 7.959607 3.619888 5.597358 41 H 6.556613 4.511258 2.589683 2.246042 3.766727 42 H 8.865274 4.503374 2.593573 5.987103 6.119495 43 H 7.356770 2.554236 4.507039 5.763260 5.446318 44 H 4.151774 2.309872 6.139982 3.358440 2.072982 45 H 3.489198 3.837083 6.765939 2.724384 2.041279 46 H 4.206823 4.649766 5.473886 2.615519 5.169267 47 H 3.464299 4.389197 6.571544 3.936617 5.953735 48 H 4.608588 3.471783 4.877945 3.352115 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426362 6.416293 0.000000 9 N 9.162929 11.241673 7.628251 0.000000 10 C 1.320702 1.357182 5.717593 9.927932 0.000000 11 C 2.201903 1.320524 5.654939 11.322647 2.084633 12 C 2.428929 3.599161 3.369686 10.039904 3.467600 13 C 3.296761 4.404939 2.968398 10.008631 4.285969 14 C 4.602920 5.889424 2.476519 10.046347 5.720084 15 C 5.731837 6.920457 3.169831 10.357018 6.772329 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008218 8.025159 2.305286 7.756522 7.324422 18 C 5.221105 7.349926 1.377438 6.859216 6.524974 19 C 8.228258 10.366245 6.483146 1.162239 9.078696 20 C 5.608517 7.846396 2.461030 5.390397 6.827363 21 C 6.522746 8.777606 3.730526 4.829850 7.698382 22 C 7.247496 9.497780 4.874886 3.508083 8.313627 23 C 7.172031 9.376970 5.086128 2.591339 8.142557 24 C 6.347782 8.507666 4.248050 3.509884 7.318943 25 C 5.513704 7.703407 2.867340 4.832066 6.620205 26 C 4.032524 4.368328 4.425232 11.345275 4.659880 27 C 4.408342 4.469457 5.183496 11.515522 4.782698 28 C 5.496025 5.049860 6.532815 12.830093 5.634748 29 C 6.187671 5.515367 7.205975 13.918376 6.311919 30 C 5.926709 5.429383 6.685878 13.787727 6.218846 31 C 4.917779 4.876474 5.360282 12.567064 5.442905 32 H 2.099795 2.149816 6.334940 9.624527 1.081753 33 H 3.230629 2.148021 6.151665 12.269042 3.144841 34 H 3.229008 5.002053 1.921693 8.162674 4.361388 35 H 5.082051 6.130178 3.320910 10.942716 6.139865 36 H 6.876780 8.915204 3.348994 7.712114 8.177482 37 H 6.891970 9.104698 4.071570 5.633662 8.093839 38 H 8.079697 10.312226 5.833898 3.489092 9.114817 39 H 6.607975 8.650354 4.888180 3.492866 7.456529 40 H 5.101082 7.181626 2.519351 5.646940 6.183396 41 H 4.195578 4.527641 4.927261 10.708769 4.579676 42 H 7.135909 6.242026 8.279488 14.920584 7.138395 43 H 6.722918 6.104814 7.446189 14.699344 6.989626 44 H 3.256575 3.959821 4.084380 10.971975 4.115712 45 H 2.511932 4.184314 2.758650 9.215210 3.742738 46 H 5.628511 6.944561 2.986746 9.629666 6.651283 47 H 6.629797 7.911757 3.467924 10.535654 7.733247 48 H 6.080017 6.931679 4.176796 11.319272 6.978186 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374596 1.552438 0.000000 14 C 4.788020 2.542723 1.564091 0.000000 15 C 5.879770 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965394 2.519490 1.503118 2.479308 17 C 7.204310 4.782157 4.813016 3.912256 4.670200 18 C 6.661862 4.379524 4.266507 3.668016 4.343729 19 C 10.360918 8.962787 8.925031 8.915563 9.256357 20 C 7.374860 5.359821 5.279503 4.930517 5.474341 21 C 8.368743 6.405267 6.525926 6.142996 6.763844 22 C 9.246656 7.484612 7.592214 7.340620 7.878808 23 C 9.242904 7.673301 7.625209 7.538689 7.927445 24 C 8.352169 6.826707 6.592807 6.594152 6.866886 25 C 7.375536 5.627576 5.337014 5.232400 5.557439 26 C 3.298162 2.514032 1.523566 2.534568 2.995632 27 C 3.710388 3.580683 2.532167 3.620003 3.662514 28 C 4.375656 4.720968 3.806714 4.767383 4.656426 29 C 4.688523 5.079993 4.350247 5.121795 5.096045 30 C 4.363246 4.392022 3.848213 4.420222 4.637410 31 C 3.672802 3.108368 2.562049 3.123245 3.615746 32 H 3.129314 4.453988 5.212210 6.623387 7.622732 33 H 1.081193 2.858400 3.576226 4.862501 5.899872 34 H 4.366776 2.653892 1.922022 2.480058 3.073658 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123992 5.740245 5.872317 4.948580 5.669750 37 H 8.615905 6.560187 6.818625 6.309551 7.041511 38 H 10.087241 8.347766 8.555198 8.272381 8.857746 39 H 8.597707 7.282550 6.933631 7.070185 7.209468 40 H 6.820342 5.136479 4.617542 4.606836 4.785563 41 H 3.993783 3.820294 2.723205 3.860302 3.814275 42 H 5.520899 6.127853 5.434079 6.172877 6.060655 43 H 5.014870 5.072943 4.697424 5.095098 5.350758 44 H 2.726360 1.091399 2.187958 2.814950 4.224996 45 H 3.301556 1.091499 2.176594 2.730011 4.173125 46 H 6.055746 4.217261 2.780182 2.167488 1.092404 47 H 6.834430 4.708818 3.511356 2.171037 1.093014 48 H 5.861762 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735741 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228161 0.000000 21 C 4.719759 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423250 23 C 6.322951 5.203984 4.267896 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451889 2.423444 25 C 4.157097 3.761966 2.484976 3.717585 1.401496 26 C 3.860786 6.241048 5.752083 10.290043 6.760422 27 C 4.869610 7.232941 6.550392 10.525408 7.367876 28 C 6.123986 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211954 7.959617 12.727804 9.090936 31 C 4.526455 6.850061 6.606926 11.486450 7.762237 32 H 6.751975 7.919933 7.032497 8.868940 7.123442 33 H 5.723517 7.622192 7.212806 11.277780 8.073479 34 H 2.436185 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214652 6.603665 2.938676 37 H 4.826333 2.738685 2.728250 4.582033 2.162193 38 H 6.863801 5.067704 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777507 4.032294 2.684770 4.592372 2.151113 41 H 4.887105 7.130761 6.272195 9.761656 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513102 8.771918 8.661002 13.621291 9.867023 44 H 3.381930 5.137873 5.005718 9.878825 6.125899 45 H 2.550382 3.917356 3.530034 8.124271 4.475611 46 H 2.764064 4.794655 4.184801 8.566130 5.079882 47 H 2.689892 4.481072 4.392492 9.426414 5.577317 48 H 3.434239 5.704168 5.400073 10.234687 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033781 9.075264 9.029449 7.920551 6.709398 27 C 8.700379 9.608577 9.363335 8.141101 7.055675 28 C 10.083191 10.991817 10.722637 9.478806 8.417615 29 C 10.843166 11.851456 11.708760 10.519751 9.377253 30 C 10.324453 11.432526 11.452550 10.358156 9.126897 31 C 8.970371 10.102100 10.183129 9.140825 7.877975 32 H 7.902004 8.349416 8.074886 7.306839 6.799998 33 H 9.095446 10.057642 10.110033 9.201405 8.145101 34 H 5.110581 6.003486 5.847817 4.729485 3.537600 35 H 6.800735 8.070154 8.398355 7.541223 6.166399 36 H 2.928704 4.249048 5.271936 5.285650 4.289518 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253191 9.046739 8.670193 7.395963 6.411845 42 H 11.920654 12.917992 12.746563 11.537072 10.416426 43 H 11.053953 12.214243 12.317443 11.269088 10.005221 44 H 7.092586 8.250098 8.560374 7.781436 6.545135 45 H 5.418989 6.519392 6.815962 6.094609 4.903514 46 H 6.435288 7.421496 7.300188 6.144114 4.914726 47 H 6.773056 7.928164 8.083024 7.119457 5.808733 48 H 7.826869 8.928789 8.928323 7.816197 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632365 5.619152 6.445100 7.211838 7.222896 33 H 3.133936 3.638424 4.047217 4.051543 3.593581 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760413 4.038208 4.995286 5.051054 4.097995 36 H 7.295015 8.309026 9.596138 10.023516 9.207203 37 H 8.337201 9.144825 10.514366 11.160486 10.517378 38 H 10.054511 10.633260 12.018608 12.848779 12.383767 39 H 8.143517 8.179308 9.463108 10.596737 10.577001 40 H 5.888125 6.118050 7.457737 8.466623 8.308276 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976793 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652277 4.735096 5.441105 5.223923 47 H 4.005067 4.724220 5.637664 5.959447 5.405798 48 H 2.663180 3.187431 3.925585 4.235471 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483088 0.000000 33 H 3.099036 4.160671 0.000000 34 H 4.432176 4.992600 4.943468 0.000000 35 H 2.826887 7.117660 4.779483 3.483022 0.000000 36 H 7.847486 8.722829 8.547677 5.226740 5.203740 37 H 9.140238 8.363627 9.278250 5.640308 6.814244 38 H 11.037461 9.107759 10.902363 7.027942 8.939603 39 H 9.436725 7.355932 9.471054 5.015974 8.079450 40 H 7.118465 6.432041 7.550259 2.749085 5.623586 41 H 3.368667 5.273185 4.193587 3.168536 4.519165 42 H 3.389583 7.994771 4.818564 6.929466 6.058259 43 H 2.135477 8.013884 4.107960 6.553552 4.569803 44 H 2.800645 5.152353 2.688993 3.638213 2.564083 45 H 4.101926 4.590903 3.792129 2.551068 3.022425 46 H 4.247330 7.394414 6.229616 2.649472 3.061933 47 H 4.426931 8.580169 6.823547 3.884174 2.514479 48 H 3.065670 7.872806 5.720511 3.745646 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306848 0.000000 38 H 4.709205 2.457821 0.000000 39 H 6.300258 4.958166 4.303582 0.000000 40 H 4.761554 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808584 10.093147 7.332168 5.429168 42 H 11.086561 12.243699 13.920561 11.572731 9.485710 43 H 9.717752 11.163476 13.134147 11.540342 9.228529 44 H 6.028971 7.106484 9.059772 8.294947 6.099163 45 H 4.822913 5.523288 7.340192 6.664957 4.587891 46 H 5.806156 6.871088 8.446836 6.371404 4.035808 47 H 5.371777 6.958752 8.857335 7.538861 5.152542 48 H 6.700820 8.106798 9.918425 8.081801 5.696718 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469433 5.976519 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491169 6.396887 6.059439 4.762530 4.399948 47 H 4.892506 6.874091 5.986095 4.910844 4.820451 48 H 3.549987 5.132952 4.547080 4.414829 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918088425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000014 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2745 2610. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2776 383. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000104 -0.000000326 -0.000000241 2 9 0.000000111 0.000000419 0.000000247 3 9 0.000000372 0.000001075 0.000000315 4 8 0.000000090 0.000000183 -0.000000116 5 7 -0.000000126 -0.000000085 0.000000447 6 7 -0.000000084 0.000000088 0.000000782 7 7 -0.000000115 0.000000206 0.000000966 8 7 -0.000000074 -0.000000165 -0.000000395 9 7 -0.000000414 -0.000001058 -0.000000554 10 6 -0.000000054 -0.000000056 0.000000609 11 6 0.000000003 0.000000415 0.000000875 12 6 0.000000114 0.000000006 0.000000256 13 6 0.000000124 0.000000296 0.000000162 14 6 0.000000131 0.000000070 -0.000000169 15 6 0.000000168 0.000000315 -0.000000354 16 6 0.000000052 -0.000000170 -0.000000259 17 6 -0.000000208 -0.000000494 -0.000000502 18 6 -0.000000202 -0.000000490 -0.000000203 19 6 -0.000000330 -0.000001003 -0.000000522 20 6 -0.000000187 -0.000000574 -0.000000372 21 6 -0.000000293 -0.000000840 -0.000000463 22 6 -0.000000246 -0.000001008 -0.000000512 23 6 -0.000000328 -0.000000829 -0.000000388 24 6 -0.000000251 -0.000000568 -0.000000443 25 6 -0.000000066 -0.000000516 -0.000000383 26 6 0.000000219 0.000000496 0.000000160 27 6 0.000000269 0.000000635 0.000000207 28 6 0.000000310 0.000000912 0.000000254 29 6 0.000000393 0.000000988 0.000000363 30 6 0.000000297 0.000000804 0.000000366 31 6 0.000000164 0.000000604 0.000000171 32 1 -0.000000163 -0.000000022 0.000000877 33 1 0.000000019 0.000000389 0.000000769 34 1 0.000000005 -0.000000003 0.000000073 35 1 0.000000085 0.000000194 -0.000000121 36 1 -0.000000193 -0.000000750 -0.000000483 37 1 -0.000000335 -0.000000928 -0.000000418 38 1 -0.000000414 -0.000001170 -0.000000484 39 1 -0.000000138 -0.000000506 -0.000000418 40 1 -0.000000061 -0.000000272 -0.000000389 41 1 0.000000215 0.000000612 0.000000170 42 1 0.000000433 0.000001168 0.000000438 43 1 0.000000293 0.000000871 0.000000400 44 1 -0.000000025 0.000000083 0.000000333 45 1 -0.000000142 -0.000000096 0.000000289 46 1 0.000000211 0.000000325 -0.000000429 47 1 0.000000201 0.000000260 -0.000000571 48 1 0.000000273 0.000000513 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001170 RMS 0.000000453 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 0.000000034 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= -3.91D-11 DEPred=-8.54D-12 R= 4.58D+00 Trust test= 4.58D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00218 0.00304 0.00328 0.00408 0.00769 Eigenvalues --- 0.00960 0.00981 0.01173 0.01443 0.01651 Eigenvalues --- 0.01805 0.01900 0.02040 0.02074 0.02078 Eigenvalues --- 0.02139 0.02152 0.02174 0.02185 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02262 0.02266 0.02284 0.02294 0.02423 Eigenvalues --- 0.02436 0.02501 0.03158 0.04628 0.04725 Eigenvalues --- 0.04902 0.05036 0.05476 0.05561 0.05595 Eigenvalues --- 0.05817 0.05915 0.06057 0.06688 0.07399 Eigenvalues --- 0.07471 0.08479 0.08841 0.09789 0.12719 Eigenvalues --- 0.15058 0.15309 0.15840 0.15908 0.15931 Eigenvalues --- 0.15969 0.16001 0.16002 0.16009 0.16022 Eigenvalues --- 0.16028 0.16050 0.16153 0.16965 0.18484 Eigenvalues --- 0.19081 0.19551 0.20918 0.21710 0.22125 Eigenvalues --- 0.22244 0.22823 0.23001 0.23468 0.23835 Eigenvalues --- 0.24094 0.24512 0.24739 0.24925 0.25000 Eigenvalues --- 0.25058 0.25309 0.25739 0.25893 0.26848 Eigenvalues --- 0.27279 0.28443 0.29465 0.30338 0.30728 Eigenvalues --- 0.32787 0.33606 0.34450 0.34491 0.34535 Eigenvalues --- 0.34614 0.34707 0.34812 0.34835 0.35345 Eigenvalues --- 0.35420 0.35461 0.35478 0.35499 0.35504 Eigenvalues --- 0.35715 0.35911 0.36001 0.36592 0.37117 Eigenvalues --- 0.39474 0.40907 0.41588 0.42093 0.42430 Eigenvalues --- 0.42901 0.43969 0.45491 0.45808 0.46657 Eigenvalues --- 0.46794 0.46948 0.47034 0.47580 0.47789 Eigenvalues --- 0.48082 0.48472 0.49387 0.51078 0.51697 Eigenvalues --- 0.52712 0.53922 0.54368 0.56508 0.59646 Eigenvalues --- 0.63763 0.67983 1.26676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.17422836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17941729D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 -0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10934 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.347428D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974694 6.690762 2 9 0 -2.005712 10.809886 2.800684 3 9 0 2.376885 9.376347 -0.045204 4 8 0 1.082205 8.429156 4.468246 5 7 0 1.113723 11.197466 5.094416 6 7 0 2.110731 10.925704 5.960568 7 7 0 2.709665 12.600576 4.564306 8 7 0 -0.487484 7.381425 6.489831 9 7 0 3.762022 4.214160 11.976207 10 6 0 3.041269 11.791818 5.602522 11 6 0 1.488453 12.192844 4.270744 12 6 0 -0.111224 10.433393 5.111896 13 6 0 -0.056026 9.193827 4.178893 14 6 0 -1.351085 8.339117 4.375554 15 6 0 -1.359634 7.114137 3.454090 16 6 0 -1.472871 7.892051 5.805472 17 6 0 -2.183144 7.278345 8.048182 18 6 0 -0.863338 7.033939 7.768629 19 6 0 2.979134 4.695365 11.264640 20 6 0 0.124099 6.441114 8.680367 21 6 0 -0.114186 6.366102 10.060065 22 6 0 0.815958 5.792543 10.910350 23 6 0 2.015207 5.286087 10.390444 24 6 0 2.268730 5.363307 9.014988 25 6 0 1.329038 5.936199 8.173047 26 6 0 0.063086 9.648903 2.729765 27 6 0 1.179773 9.297356 1.971191 28 6 0 1.290970 9.730393 0.659124 29 6 0 0.322974 10.513904 0.051133 30 6 0 -0.795759 10.871924 0.795768 31 6 0 -0.904813 10.438425 2.106543 32 1 0 3.992242 11.844993 6.115369 33 1 0 0.847735 12.585391 3.493334 34 1 0 0.913500 7.994714 5.326202 35 1 0 -2.211898 8.970711 4.138445 36 1 0 -2.733200 7.070681 8.954776 37 1 0 -1.027589 6.775005 10.479591 38 1 0 0.624872 5.741266 11.976804 39 1 0 3.197436 4.972026 8.613620 40 1 0 1.520210 5.990311 7.107173 41 1 0 1.956275 8.687228 2.415418 42 1 0 0.444784 10.833874 -0.977525 43 1 0 -1.585662 11.482753 0.372737 44 1 0 -0.939446 11.086307 4.831000 45 1 0 -0.257528 10.108588 6.143626 46 1 0 -0.475112 6.499508 3.636290 47 1 0 -2.250840 6.507576 3.634408 48 1 0 -1.360413 7.421569 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436660 3.891311 5.597120 2.838419 0.000000 6 N 5.915078 5.190702 6.208111 3.085068 1.348369 7 N 7.622594 5.343380 5.635066 4.478683 2.190152 8 N 2.553890 5.260148 7.408846 2.765586 4.367288 9 N 9.343900 12.687025 13.156030 9.017599 10.155742 10 C 7.197944 5.855468 6.178407 4.053642 2.080111 11 C 6.593027 4.035200 5.229662 3.790698 1.345227 12 C 4.083229 3.012064 5.822689 2.419819 1.443817 13 C 4.030934 2.883121 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713297 3.808269 5.596805 2.953026 5.047944 16 C 1.735557 4.222136 7.159201 2.933439 4.256975 17 C 1.713547 6.327677 9.523569 4.980241 5.912154 18 C 2.541054 6.343758 8.777351 4.077289 5.328708 19 C 8.184603 11.570420 12.255076 7.983139 9.155803 20 C 3.980310 7.628429 9.477669 4.755232 6.038317 21 C 4.696555 8.719157 10.834365 6.079143 7.036156 22 C 6.070422 9.944960 11.632038 6.965867 7.945246 23 C 6.760362 10.211983 11.214445 6.769180 7.987802 24 C 6.292555 9.303422 9.909756 5.610716 7.123365 25 C 4.977691 7.983462 8.970632 4.472282 6.099611 26 C 5.258509 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645483 3.656408 28 C 7.586999 4.076726 1.341878 4.030659 4.674990 29 C 7.831495 3.615303 2.349865 4.943025 5.150461 30 C 6.916895 2.342547 3.606890 4.793846 4.714920 31 C 5.596668 1.353438 4.065411 3.682804 3.684836 32 H 7.980654 6.930659 6.830538 4.780092 3.122100 33 H 6.782817 3.431376 5.015726 4.275479 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217365 35 H 2.840965 2.283568 6.222892 3.354573 4.114860 36 H 2.448669 7.237661 10.603240 6.044147 6.836047 37 H 4.420604 8.729411 11.363483 6.582075 7.289958 38 H 6.768008 10.807963 12.681169 7.988263 8.796383 39 H 7.118212 9.743900 9.749184 5.797420 7.448675 40 H 4.920739 7.362491 7.959625 3.619910 5.597400 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865273 4.503374 2.593572 5.987103 6.119490 43 H 7.356766 2.554236 4.507039 5.763260 5.446313 44 H 4.151761 2.309873 6.139982 3.358440 2.072980 45 H 3.489190 3.837086 6.765938 2.724385 2.041280 46 H 4.206829 4.649767 5.473891 2.615516 5.169268 47 H 3.464309 4.389197 6.571547 3.936616 5.953736 48 H 4.608593 3.471786 4.877947 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426370 6.416303 0.000000 9 N 9.162942 11.241696 7.628250 0.000000 10 C 1.320702 1.357182 5.717603 9.927953 0.000000 11 C 2.201903 1.320524 5.654946 11.322662 2.084632 12 C 2.428930 3.599160 3.369686 10.039904 3.467600 13 C 3.296755 4.404943 2.968398 10.008631 4.285967 14 C 4.602919 5.889426 2.476519 10.046346 5.720084 15 C 5.731833 6.920461 3.169828 10.357013 6.772327 16 C 4.697798 6.419058 1.303868 8.888698 5.968822 17 C 6.008221 8.025155 2.305287 7.756521 7.324424 18 C 5.221111 7.349931 1.377438 6.859215 6.524982 19 C 8.228270 10.366265 6.483145 1.162239 9.078716 20 C 5.608525 7.846405 2.461030 5.390397 6.827374 21 C 6.522737 8.777595 3.730523 4.829850 7.698375 22 C 7.247490 9.497774 4.874884 3.508083 8.313624 23 C 7.172043 9.376988 5.086127 2.591339 8.142575 24 C 6.347811 8.507706 4.248051 3.509883 7.318982 25 C 5.513734 7.703445 2.867342 4.832066 6.620242 26 C 4.032513 4.368328 4.425232 11.345275 4.659871 27 C 4.408325 4.469460 5.183498 11.515522 4.782685 28 C 5.496006 5.049860 6.532816 12.830094 5.634732 29 C 6.187655 5.515362 7.205976 13.918377 6.311902 30 C 5.926697 5.429374 6.685878 13.787727 6.218832 31 C 4.917769 4.876468 5.360281 12.567064 5.442895 32 H 2.099795 2.149816 6.334951 9.624554 1.081753 33 H 3.230629 2.148021 6.151671 12.269056 3.144841 34 H 3.229007 5.002066 1.921695 8.162673 4.361394 35 H 5.082052 6.130176 3.320910 10.942715 6.139864 36 H 6.876783 8.915198 3.348994 7.712112 8.177483 37 H 6.891946 9.104667 4.071566 5.633663 8.093814 38 H 8.079682 10.312208 5.833896 3.489092 9.114803 39 H 6.608017 8.650413 4.888182 3.492866 7.456585 40 H 5.101130 7.181684 2.519355 5.646940 6.183452 41 H 4.195560 4.527649 4.927263 10.708770 4.579664 42 H 7.135892 6.242020 8.279488 14.920585 7.138376 43 H 6.722908 6.104803 7.446189 14.699344 6.989612 44 H 3.256578 3.959817 4.084377 10.971974 4.115712 45 H 2.511939 4.184314 2.758651 9.215209 3.742742 46 H 5.628504 6.944569 2.986742 9.629659 6.651282 47 H 6.629795 7.911761 3.467921 10.535649 7.733247 48 H 6.080009 6.931681 4.176793 11.319266 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204301 4.782149 4.813013 3.912257 4.670204 18 C 6.661862 4.379519 4.266505 3.668016 4.343729 19 C 10.360931 8.962787 8.925031 8.915561 9.256353 20 C 7.374864 5.359818 5.279501 4.930516 5.474339 21 C 8.368728 6.405251 6.525917 6.142993 6.763845 22 C 9.246646 7.484599 7.592206 7.340617 7.878808 23 C 9.242915 7.673300 7.625208 7.538688 7.927441 24 C 8.352201 6.826718 6.592813 6.594153 6.866878 25 C 7.375566 5.627589 5.337022 5.232401 5.557432 26 C 3.298169 2.514032 1.523567 2.534569 2.995633 27 C 3.710401 3.580682 2.532167 3.620004 3.662517 28 C 4.375667 4.720968 3.806715 4.767384 4.656429 29 C 4.688528 5.079993 4.350247 5.121795 5.096048 30 C 4.363245 4.392022 3.848214 4.420222 4.637412 31 C 3.672802 3.108368 2.562050 3.123245 3.615748 32 H 3.129313 4.453988 5.212206 6.623387 7.622728 33 H 1.081194 2.858398 3.576238 4.862505 5.899884 34 H 4.366790 2.653892 1.922023 2.480058 3.073655 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123981 5.740237 5.872314 4.948580 5.669755 37 H 8.615871 6.560159 6.818609 6.309546 7.041515 38 H 10.087219 8.347746 8.555187 8.272378 8.857748 39 H 8.597756 7.282571 6.933644 7.070187 7.209458 40 H 6.820392 5.136505 4.617560 4.606839 4.785551 41 H 3.993799 3.820293 2.723204 3.860303 3.814277 42 H 5.520903 6.127853 5.434079 6.172877 6.060658 43 H 5.014865 5.072944 4.697425 5.095098 5.350760 44 H 2.726354 1.091399 2.187957 2.814947 4.224994 45 H 3.301553 1.091499 2.176595 2.730013 4.173126 46 H 6.055757 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760421 27 C 4.869612 7.232941 6.550393 10.525409 7.367877 28 C 6.123987 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983443 8.548522 12.909428 9.544152 30 C 5.868156 8.211951 7.959615 12.727804 9.090935 31 C 4.526454 6.850058 6.606925 11.486450 7.762236 32 H 6.751981 7.919939 7.032507 8.868966 7.123457 33 H 5.723516 7.622178 7.212803 11.277791 8.073481 34 H 2.436186 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826330 2.738688 2.728249 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881281 4.631995 2.674342 3.407062 40 H 3.777509 4.032290 2.684769 4.592372 2.151113 41 H 4.887107 7.130762 6.272196 9.761657 6.903005 42 H 7.638113 10.050432 9.625274 13.927485 10.614803 43 H 6.513100 8.771915 8.661000 13.621291 9.867022 44 H 3.381924 5.137861 5.005711 9.878823 6.125893 45 H 2.550381 3.917347 3.530029 8.124270 4.475607 46 H 2.764064 4.794659 4.184801 8.566124 5.079879 47 H 2.689894 4.481079 4.392494 9.426410 5.577316 48 H 3.434239 5.704171 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033773 9.075258 9.029449 7.920558 6.709406 27 C 8.700372 9.608571 9.363336 8.141109 7.055684 28 C 10.083184 10.991812 10.722638 9.478814 8.417624 29 C 10.843158 11.851450 11.708760 10.519758 9.377261 30 C 10.324445 11.432519 11.452550 10.358162 9.126904 31 C 8.970363 10.102093 10.183129 9.140832 7.877982 32 H 7.902001 8.349417 8.074910 7.306883 6.800039 33 H 9.095428 10.057630 10.110042 9.201434 8.145129 34 H 5.110574 6.003480 5.847817 4.729492 3.537609 35 H 6.800733 8.070152 8.398355 7.541224 6.166401 36 H 2.928707 4.249049 5.271934 5.285646 4.289514 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253185 9.046734 8.670195 7.395972 6.411854 42 H 11.920647 12.917986 12.746564 11.537079 10.416434 43 H 11.053944 12.214236 12.317442 11.269094 10.005228 44 H 7.092567 8.250083 8.560371 7.781445 6.545144 45 H 5.418971 6.519377 6.815960 6.094620 4.903527 46 H 6.435289 7.421496 7.300183 6.144104 4.914716 47 H 6.773063 7.928168 8.083021 7.119446 5.808722 48 H 7.826869 8.928788 8.928319 7.816190 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632353 5.619133 6.445077 7.211816 7.222878 33 H 3.133954 3.638453 4.047247 4.051564 3.593591 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207200 37 H 8.337186 9.144812 10.514353 11.160472 10.517363 38 H 10.054500 10.633250 12.018598 12.848768 12.383756 39 H 8.143531 8.179323 9.463122 10.596751 10.577013 40 H 5.888142 6.118068 7.457754 8.466638 8.308290 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043477 45 H 3.459559 4.486998 5.711448 6.133492 5.428808 46 H 3.321165 3.652281 4.735101 5.441109 5.223926 47 H 4.005068 4.724222 5.637666 5.959449 5.405799 48 H 2.663181 3.187432 3.925587 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483076 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432177 4.992603 4.943485 0.000000 35 H 2.826885 7.117660 4.779480 3.483023 0.000000 36 H 7.847483 8.722835 8.547659 5.226740 5.203741 37 H 9.140222 8.363607 9.278212 5.640296 6.814239 38 H 11.037449 9.107748 10.902339 7.027933 8.939600 39 H 9.436737 7.355994 9.471101 5.015987 8.079453 40 H 7.118479 6.432101 7.550307 2.749106 5.623590 41 H 3.368667 5.273166 4.193618 3.168536 4.519165 42 H 3.389583 7.994747 4.818585 6.929466 6.058258 43 H 2.135477 8.013867 4.107963 6.553553 4.569802 44 H 2.800646 5.152355 2.688981 3.638212 2.564081 45 H 4.101927 4.590909 3.792124 2.551069 3.022429 46 H 4.247333 7.394410 6.229633 2.649469 3.061933 47 H 4.426932 8.580167 6.823555 3.884172 2.514479 48 H 3.065672 7.872797 5.720526 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306858 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300252 4.958166 4.303582 0.000000 40 H 4.761548 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808572 10.093138 7.332184 5.429188 42 H 11.086560 12.243685 13.920551 11.572745 9.485725 43 H 9.717748 11.163461 13.134136 11.540353 9.228542 44 H 6.028958 7.106454 9.059750 8.294965 6.099185 45 H 4.822904 5.523257 7.340171 6.664977 4.587917 46 H 5.806160 6.871092 8.446838 6.371391 4.035792 47 H 5.371786 6.958765 8.857343 7.538845 5.152522 48 H 6.700825 8.106801 9.918426 8.081791 5.696708 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491173 6.396892 6.059442 4.762527 4.399947 47 H 4.892508 6.874094 5.986096 4.910842 4.820452 48 H 3.549987 5.132955 4.547083 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917080174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000012 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2032 959. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3354 933. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000122 -0.000000304 -0.000000389 2 9 0.000000169 0.000000413 0.000000225 3 9 0.000000431 0.000001048 0.000000281 4 8 0.000000093 0.000000214 0.000000038 5 7 0.000000055 0.000000128 0.000000671 6 7 -0.000000204 0.000000043 0.000000408 7 7 0.000000116 0.000000330 0.000000867 8 7 -0.000000163 -0.000000161 -0.000000270 9 7 -0.000000364 -0.000001099 -0.000000516 10 6 -0.000000138 -0.000000048 0.000000958 11 6 -0.000000206 0.000000045 0.000000744 12 6 -0.000000003 0.000000083 0.000000321 13 6 0.000000031 0.000000276 0.000000021 14 6 0.000000067 0.000000138 -0.000000167 15 6 0.000000207 0.000000326 -0.000000383 16 6 0.000000124 -0.000000156 -0.000000174 17 6 -0.000000161 -0.000000552 -0.000000390 18 6 -0.000000019 -0.000000452 -0.000000481 19 6 -0.000000416 -0.000000925 -0.000000562 20 6 -0.000000178 -0.000000603 -0.000000411 21 6 -0.000000288 -0.000000864 -0.000000420 22 6 -0.000000277 -0.000001022 -0.000000475 23 6 -0.000000246 -0.000000874 -0.000000443 24 6 -0.000000178 -0.000000590 -0.000000348 25 6 -0.000000155 -0.000000441 -0.000000399 26 6 0.000000179 0.000000470 0.000000164 27 6 0.000000193 0.000000677 0.000000245 28 6 0.000000311 0.000000892 0.000000352 29 6 0.000000374 0.000000984 0.000000326 30 6 0.000000253 0.000000830 0.000000368 31 6 0.000000228 0.000000540 0.000000315 32 1 -0.000000113 0.000000009 0.000000885 33 1 0.000000042 0.000000393 0.000000755 34 1 0.000000020 0.000000022 -0.000000017 35 1 0.000000097 0.000000167 -0.000000110 36 1 -0.000000256 -0.000000728 -0.000000474 37 1 -0.000000351 -0.000000970 -0.000000423 38 1 -0.000000430 -0.000001190 -0.000000503 39 1 -0.000000154 -0.000000467 -0.000000428 40 1 -0.000000051 -0.000000254 -0.000000354 41 1 0.000000222 0.000000605 0.000000135 42 1 0.000000423 0.000001181 0.000000416 43 1 0.000000303 0.000000879 0.000000381 44 1 -0.000000020 0.000000074 0.000000385 45 1 -0.000000077 -0.000000142 0.000000199 46 1 0.000000181 0.000000314 -0.000000437 47 1 0.000000191 0.000000253 -0.000000567 48 1 0.000000261 0.000000506 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001190 RMS 0.000000453 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 0.000000037 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= 1.23D-11 DEPred=-7.35D-12 R=-1.67D+00 Trust test=-1.67D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00215 0.00316 0.00325 0.00389 0.00757 Eigenvalues --- 0.00952 0.00975 0.01192 0.01449 0.01653 Eigenvalues --- 0.01805 0.01900 0.02040 0.02074 0.02078 Eigenvalues --- 0.02139 0.02151 0.02174 0.02185 0.02194 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02261 0.02266 0.02285 0.02295 0.02421 Eigenvalues --- 0.02430 0.02502 0.03156 0.04625 0.04732 Eigenvalues --- 0.04899 0.05036 0.05471 0.05546 0.05594 Eigenvalues --- 0.05701 0.05922 0.06060 0.06683 0.07382 Eigenvalues --- 0.07516 0.08482 0.08863 0.09786 0.12738 Eigenvalues --- 0.15058 0.15312 0.15815 0.15911 0.15941 Eigenvalues --- 0.15970 0.16001 0.16003 0.16009 0.16023 Eigenvalues --- 0.16029 0.16051 0.16153 0.16980 0.18400 Eigenvalues --- 0.19175 0.19590 0.21006 0.21665 0.22126 Eigenvalues --- 0.22189 0.22818 0.23002 0.23470 0.23837 Eigenvalues --- 0.24097 0.24498 0.24750 0.24928 0.25001 Eigenvalues --- 0.25058 0.25318 0.25749 0.25912 0.26852 Eigenvalues --- 0.27300 0.28430 0.29465 0.30347 0.30788 Eigenvalues --- 0.32804 0.33588 0.34450 0.34486 0.34535 Eigenvalues --- 0.34622 0.34705 0.34805 0.34834 0.35345 Eigenvalues --- 0.35420 0.35461 0.35479 0.35499 0.35505 Eigenvalues --- 0.35715 0.35912 0.36001 0.36573 0.37117 Eigenvalues --- 0.39465 0.40881 0.41590 0.42058 0.42440 Eigenvalues --- 0.42950 0.43941 0.45505 0.46009 0.46638 Eigenvalues --- 0.46827 0.46950 0.47053 0.47577 0.47826 Eigenvalues --- 0.48083 0.48480 0.49529 0.51126 0.51711 Eigenvalues --- 0.52693 0.53911 0.54352 0.56493 0.59682 Eigenvalues --- 0.63955 0.67986 1.26657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.45174952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14976003D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 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0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.033895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963375 7.974687 6.690761 2 9 0 -2.005712 10.809894 2.800686 3 9 0 2.376873 9.376334 -0.045210 4 8 0 1.082201 8.429159 4.468246 5 7 0 1.113730 11.197462 5.094417 6 7 0 2.110725 10.925704 5.960585 7 7 0 2.709691 12.600550 4.564305 8 7 0 -0.487484 7.381433 6.489833 9 7 0 3.762030 4.214174 11.976209 10 6 0 3.041275 11.791806 5.602539 11 6 0 1.488480 12.192822 4.270733 12 6 0 -0.111223 10.433398 5.111894 13 6 0 -0.056029 9.193831 4.178892 14 6 0 -1.351089 8.339124 4.375557 15 6 0 -1.359645 7.114145 3.454091 16 6 0 -1.472872 7.892056 5.805474 17 6 0 -2.183147 7.278337 8.048179 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979141 4.695377 11.264641 20 6 0 0.124100 6.441116 8.680366 21 6 0 -0.114200 6.366073 10.060061 22 6 0 0.815945 5.792516 10.910346 23 6 0 2.015212 5.286096 10.390445 24 6 0 2.268749 5.363346 9.014993 25 6 0 1.329055 5.936235 8.173052 26 6 0 0.063081 9.648904 2.729763 27 6 0 1.179766 9.297351 1.971187 28 6 0 1.290961 9.730386 0.659120 29 6 0 0.322967 10.513899 0.051130 30 6 0 -0.795763 10.871925 0.795767 31 6 0 -0.904816 10.438428 2.106543 32 1 0 3.992241 11.844981 6.115398 33 1 0 0.847776 12.585363 3.493308 34 1 0 0.913496 7.994718 5.326202 35 1 0 -2.211901 8.970720 4.138451 36 1 0 -2.733204 7.070668 8.954772 37 1 0 -1.027616 6.774946 10.479585 38 1 0 0.624848 5.741215 11.976797 39 1 0 3.197467 4.972092 8.613629 40 1 0 1.520238 5.990370 7.107181 41 1 0 1.956266 8.687221 2.415413 42 1 0 0.444776 10.833866 -0.977530 43 1 0 -1.585665 11.482756 0.372736 44 1 0 -0.939441 11.086317 4.830997 45 1 0 -0.257529 10.108594 6.143623 46 1 0 -0.475123 6.499513 3.636288 47 1 0 -2.250852 6.507586 3.634412 48 1 0 -1.360427 7.421577 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907974 0.000000 3 F 8.709545 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436670 3.891315 5.597125 2.838413 0.000000 6 N 5.915078 5.190706 6.208137 3.085074 1.348369 7 N 7.622605 5.343391 5.635066 4.478667 2.190152 8 N 2.553890 5.260149 7.408844 2.765584 4.367282 9 N 9.343901 12.687024 13.156028 9.017599 10.155730 10 C 7.197947 5.855477 6.178431 4.053639 2.080111 11 C 6.593043 4.035209 5.229648 3.790678 1.345227 12 C 4.083241 3.012063 5.822691 2.419818 1.443817 13 C 4.030937 2.883120 4.878049 1.401433 2.494205 14 C 2.844723 3.002242 5.875090 2.436718 3.842159 15 C 3.713288 3.808268 5.596801 2.953029 5.047943 16 C 1.735557 4.222138 7.159199 2.933438 4.256974 17 C 1.713547 6.327683 9.523567 4.980243 5.912162 18 C 2.541054 6.343761 8.777349 4.077289 5.328708 19 C 8.184604 11.570420 12.255073 7.983138 9.155792 20 C 3.980310 7.628432 9.477667 4.755232 6.038313 21 C 4.696554 8.719168 10.834372 6.079153 7.036175 22 C 6.070422 9.944969 11.632044 6.965876 7.945259 23 C 6.760363 10.211984 11.214443 6.769180 7.987792 24 C 6.292557 9.303414 9.909745 5.610705 7.123334 25 C 4.977693 7.983454 8.970621 4.472270 6.099579 26 C 5.258511 2.373359 3.623314 2.355569 3.015540 27 C 6.417899 3.622585 2.346308 2.645483 3.656412 28 C 7.586999 4.076726 1.341879 4.030659 4.674996 29 C 7.831497 3.615303 2.349865 4.943025 5.150467 30 C 6.916899 2.342547 3.606890 4.793846 4.714927 31 C 5.596672 1.353438 4.065411 3.682803 3.684841 32 H 7.980653 6.930669 6.830573 4.780093 3.122100 33 H 6.782839 3.431386 5.015687 4.275452 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217357 35 H 2.840965 2.283570 6.222893 3.354574 4.114860 36 H 2.448668 7.237668 10.603239 6.044149 6.836057 37 H 4.420602 8.729431 11.363498 6.582093 7.289996 38 H 6.768007 10.807977 12.681180 7.988276 8.796408 39 H 7.118214 9.743886 9.749165 5.797401 7.448626 40 H 4.920742 7.362475 7.959603 3.619882 5.597345 41 H 6.556613 4.511258 2.589682 2.246043 3.766728 42 H 8.865274 4.503374 2.593573 5.987103 6.119497 43 H 7.356771 2.554236 4.507039 5.763260 5.446320 44 H 4.151780 2.309872 6.139982 3.358439 2.072982 45 H 3.489201 3.837082 6.765940 2.724384 2.041278 46 H 4.206821 4.649766 5.473885 2.615520 5.169267 47 H 3.464295 4.389197 6.571543 3.936618 5.953735 48 H 4.608585 3.471783 4.877944 3.352116 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426359 6.416289 0.000000 9 N 9.162924 11.241665 7.628251 0.000000 10 C 1.320702 1.357182 5.717589 9.927923 0.000000 11 C 2.201903 1.320524 5.654936 11.322642 2.084633 12 C 2.428929 3.599161 3.369685 10.039903 3.467600 13 C 3.296762 4.404939 2.968398 10.008631 4.285970 14 C 4.602919 5.889424 2.476519 10.046348 5.720084 15 C 5.731838 6.920456 3.169832 10.357020 6.772329 16 C 4.697792 6.419054 1.303868 8.888699 5.968816 17 C 6.008218 8.025161 2.305286 7.756522 7.324422 18 C 5.221103 7.349924 1.377438 6.859216 6.524971 19 C 8.228252 10.366237 6.483146 1.162239 9.078688 20 C 5.608513 7.846392 2.461030 5.390397 6.827358 21 C 6.522747 8.777608 3.730526 4.829849 7.698383 22 C 7.247496 9.497780 4.874886 3.508082 8.313626 23 C 7.172026 9.376964 5.086128 2.591339 8.142550 24 C 6.347772 8.507654 4.248050 3.509883 7.318930 25 C 5.513694 7.703396 2.867340 4.832066 6.620193 26 C 4.032527 4.368329 4.425231 11.345275 4.659883 27 C 4.408346 4.469458 5.183496 11.515521 4.782702 28 C 5.496029 5.049862 6.532814 12.830092 5.634754 29 C 6.187675 5.515371 7.205975 13.918376 6.311924 30 C 5.926712 5.429386 6.685878 13.787726 6.218850 31 C 4.917781 4.876477 5.360281 12.567064 5.442909 32 H 2.099795 2.149816 6.334935 9.624516 1.081753 33 H 3.230629 2.148021 6.151664 12.269037 3.144841 34 H 3.229006 5.002049 1.921692 8.162674 4.361386 35 H 5.082050 6.130179 3.320910 10.942716 6.139865 36 H 6.876780 8.915207 3.348994 7.712114 8.177483 37 H 6.891976 9.104705 4.071571 5.633662 8.093845 38 H 8.079701 10.312230 5.833899 3.489091 9.114820 39 H 6.607961 8.650336 4.888180 3.492866 7.456511 40 H 5.101067 7.181608 2.519350 5.646940 6.183378 41 H 4.195582 4.527641 4.927260 10.708769 4.579680 42 H 7.135913 6.242030 8.279487 14.920584 7.138400 43 H 6.722921 6.104818 7.446189 14.699344 6.989630 44 H 3.256574 3.959822 4.084381 10.971975 4.115712 45 H 2.511931 4.184314 2.758650 9.215210 3.742737 46 H 5.628512 6.944560 2.986747 9.629669 6.651284 47 H 6.629797 7.911757 3.467925 10.535656 7.733247 48 H 6.080018 6.931679 4.176797 11.319274 6.978188 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374595 1.552438 0.000000 14 C 4.788019 2.542723 1.564091 0.000000 15 C 5.879769 3.914628 2.559267 1.532888 0.000000 16 C 5.442576 2.965394 2.519490 1.503118 2.479308 17 C 7.204313 4.782160 4.813017 3.912256 4.670199 18 C 6.661862 4.379525 4.266507 3.668016 4.343729 19 C 10.360913 8.962786 8.925031 8.915563 9.256359 20 C 7.374858 5.359822 5.279503 4.930517 5.474342 21 C 8.368746 6.405272 6.525928 6.142997 6.763843 22 C 9.246657 7.484615 7.592216 7.340621 7.878808 23 C 9.242900 7.673301 7.625209 7.538689 7.927447 24 C 8.352160 6.826703 6.592805 6.594153 6.866889 25 C 7.375527 5.627572 5.337012 5.232400 5.557442 26 C 3.298162 2.514032 1.523566 2.534568 2.995631 27 C 3.710387 3.580683 2.532167 3.620003 3.662513 28 C 4.375655 4.720968 3.806714 4.767383 4.656425 29 C 4.688524 5.079994 4.350247 5.121795 5.096044 30 C 4.363247 4.392021 3.848213 4.420222 4.637409 31 C 3.672803 3.108368 2.562049 3.123245 3.615746 32 H 3.129314 4.453988 5.212211 6.623387 7.622733 33 H 1.081193 2.858400 3.576224 4.862500 5.899870 34 H 4.366773 2.653891 1.922022 2.480058 3.073659 35 H 4.908387 2.738589 2.167764 1.093678 2.154428 36 H 8.123996 5.740249 5.872318 4.948579 5.669748 37 H 8.615913 6.560195 6.818630 6.309552 7.041510 38 H 10.087246 8.347771 8.555201 8.272382 8.857746 39 H 8.597693 7.282543 6.933628 7.070185 7.209472 40 H 6.820327 5.136471 4.617538 4.606836 4.785568 41 H 3.993780 3.820295 2.723205 3.860302 3.814274 42 H 5.520900 6.127853 5.434079 6.172876 6.060654 43 H 5.014872 5.072943 4.697424 5.095098 5.350757 44 H 2.726361 1.091399 2.187958 2.814951 4.224997 45 H 3.301556 1.091498 2.176594 2.730010 4.173125 46 H 6.055744 4.217261 2.780182 2.167488 1.092404 47 H 6.834429 4.708818 3.511356 2.171037 1.093014 48 H 5.861761 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719759 3.026621 2.501583 3.716314 1.402132 22 C 5.975489 4.403886 3.772468 2.451255 2.423250 23 C 6.322951 5.203984 4.267896 1.429100 2.799061 24 C 5.540317 4.941791 3.762217 2.451888 2.423444 25 C 4.157097 3.761967 2.484976 3.717585 1.401496 26 C 3.860786 6.241048 5.752083 10.290043 6.760422 27 C 4.869610 7.232941 6.550392 10.525408 7.367876 28 C 6.123985 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983445 8.548522 12.909427 9.544152 30 C 5.868157 8.211955 7.959617 12.727803 9.090937 31 C 4.526455 6.850062 6.606927 11.486449 7.762237 32 H 6.751973 7.919931 7.032493 8.868930 7.123436 33 H 5.723517 7.622196 7.212807 11.277775 8.073478 34 H 2.436185 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214652 6.603664 2.938677 37 H 4.826334 2.738683 2.728250 4.582033 2.162193 38 H 6.863802 5.067703 4.646990 2.672757 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777507 4.032295 2.684770 4.592372 2.151113 41 H 4.887104 7.130761 6.272195 9.761656 6.903004 42 H 7.638113 10.050433 9.625274 13.927484 10.614803 43 H 6.513102 8.771919 8.661002 13.621291 9.867024 44 H 3.381932 5.137878 5.005721 9.878825 6.125901 45 H 2.550382 3.917359 3.530036 8.124271 4.475612 46 H 2.764064 4.794653 4.184801 8.566133 5.079883 47 H 2.689892 4.481070 4.392492 9.426416 5.577318 48 H 3.434239 5.704167 5.400073 10.234689 6.522224 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033783 9.075266 9.029449 7.920549 6.709396 27 C 8.700381 9.608579 9.363335 8.141099 7.055673 28 C 10.083193 10.991819 10.722637 9.478804 8.417613 29 C 10.843168 11.851458 11.708760 10.519749 9.377251 30 C 10.324455 11.432528 11.452550 10.358154 9.126895 31 C 8.970374 10.102102 10.183129 9.140824 7.877973 32 H 7.902004 8.349413 8.074877 7.306824 6.799984 33 H 9.095450 10.057645 10.110030 9.201397 8.145093 34 H 5.110584 6.003488 5.847817 4.729483 3.537597 35 H 6.800736 8.070154 8.398355 7.541222 6.166399 36 H 2.928703 4.249047 5.271936 5.285651 4.289519 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253193 9.046741 8.670193 7.395961 6.411842 42 H 11.920656 12.917993 12.746563 11.537070 10.416424 43 H 11.053955 12.214245 12.317443 11.269086 10.005220 44 H 7.092591 8.250102 8.560374 7.781433 6.545132 45 H 5.418994 6.519395 6.815962 6.094606 4.903510 46 H 6.435288 7.421497 7.300191 6.144118 4.914730 47 H 6.773055 7.928164 8.083026 7.119461 5.808737 48 H 7.826869 8.928790 8.928325 7.816200 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632369 5.619157 6.445107 7.211845 7.222901 33 H 3.133933 3.638418 4.047213 4.051540 3.593580 34 H 3.193905 3.608861 4.993664 5.875490 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295015 8.309026 9.596138 10.023516 9.207204 37 H 8.337205 9.144829 10.514369 11.160489 10.517382 38 H 10.054514 10.633262 12.018611 12.848782 12.383770 39 H 8.143514 8.179304 9.463104 10.596734 10.576997 40 H 5.888121 6.118046 7.457733 8.466619 8.308272 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976793 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428806 46 H 3.321162 3.652276 4.735095 5.441103 5.223922 47 H 4.005066 4.724219 5.637663 5.959446 5.405797 48 H 2.663179 3.187430 3.925584 4.235470 3.849013 31 32 33 34 35 31 C 0.000000 32 H 6.483092 0.000000 33 H 3.099036 4.160671 0.000000 34 H 4.432176 4.992598 4.943465 0.000000 35 H 2.826887 7.117660 4.779485 3.483022 0.000000 36 H 7.847487 8.722828 8.547682 5.226740 5.203740 37 H 9.140241 8.363632 9.278260 5.640312 6.814245 38 H 11.037464 9.107760 10.902369 7.027945 8.939604 39 H 9.436722 7.355911 9.471041 5.015971 8.079450 40 H 7.118461 6.432022 7.550246 2.749079 5.623585 41 H 3.368667 5.273190 4.193581 3.168536 4.519165 42 H 3.389583 7.994779 4.818562 6.929466 6.058259 43 H 2.135477 8.013889 4.107961 6.553552 4.569804 44 H 2.800645 5.152353 2.688995 3.638213 2.564084 45 H 4.101925 4.590902 3.792130 2.551069 3.022424 46 H 4.247330 7.394415 6.229613 2.649474 3.061933 47 H 4.426931 8.580169 6.823546 3.884175 2.514479 48 H 3.065669 7.872808 5.720509 3.745647 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306845 0.000000 38 H 4.709203 2.457821 0.000000 39 H 6.300259 4.958166 4.303582 0.000000 40 H 4.761556 4.298864 4.957515 2.473736 0.000000 41 H 8.207776 8.808587 10.093150 7.332164 5.429163 42 H 11.086561 12.243702 13.920564 11.572728 9.485706 43 H 9.717753 11.163480 13.134150 11.540338 9.228526 44 H 6.028976 7.106493 9.059778 8.294942 6.099157 45 H 4.822916 5.523297 7.340198 6.664951 4.587883 46 H 5.806154 6.871087 8.446836 6.371409 4.035814 47 H 5.371774 6.958749 8.857334 7.538867 5.152549 48 H 6.700818 8.106798 9.918425 8.081805 5.696722 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469433 5.976518 4.522263 0.000000 45 H 4.562975 7.192362 6.079096 1.773114 0.000000 46 H 3.491168 6.396886 6.059438 4.762531 4.399949 47 H 4.892505 6.874090 5.986094 4.910845 4.820450 48 H 3.549987 5.132951 4.547079 4.414829 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918393088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2858 2397. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2451 1407. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000078 -0.000000339 -0.000000189 2 9 0.000000111 0.000000418 0.000000249 3 9 0.000000358 0.000001083 0.000000323 4 8 0.000000115 0.000000179 -0.000000191 5 7 -0.000000157 -0.000000076 0.000000382 6 7 -0.000000068 0.000000079 0.000000914 7 7 -0.000000214 0.000000175 0.000000947 8 7 -0.000000037 -0.000000179 -0.000000402 9 7 -0.000000421 -0.000001053 -0.000000558 10 6 -0.000000026 -0.000000062 0.000000529 11 6 0.000000063 0.000000491 0.000000896 12 6 0.000000145 -0.000000030 0.000000219 13 6 0.000000153 0.000000309 0.000000192 14 6 0.000000152 0.000000018 -0.000000182 15 6 0.000000154 0.000000327 -0.000000336 16 6 -0.000000014 -0.000000154 -0.000000298 17 6 -0.000000197 -0.000000475 -0.000000548 18 6 -0.000000248 -0.000000518 -0.000000074 19 6 -0.000000257 -0.000001049 -0.000000469 20 6 -0.000000202 -0.000000556 -0.000000404 21 6 -0.000000315 -0.000000824 -0.000000483 22 6 -0.000000287 -0.000000986 -0.000000513 23 6 -0.000000332 -0.000000830 -0.000000363 24 6 -0.000000270 -0.000000550 -0.000000516 25 6 -0.000000065 -0.000000518 -0.000000386 26 6 0.000000225 0.000000494 0.000000167 27 6 0.000000309 0.000000617 0.000000190 28 6 0.000000296 0.000000925 0.000000220 29 6 0.000000411 0.000000984 0.000000373 30 6 0.000000305 0.000000796 0.000000377 31 6 0.000000106 0.000000643 0.000000119 32 1 -0.000000166 -0.000000026 0.000000879 33 1 0.000000034 0.000000382 0.000000799 34 1 -0.000000016 -0.000000023 0.000000139 35 1 0.000000085 0.000000214 -0.000000124 36 1 -0.000000178 -0.000000755 -0.000000495 37 1 -0.000000329 -0.000000926 -0.000000418 38 1 -0.000000417 -0.000001167 -0.000000472 39 1 -0.000000127 -0.000000514 -0.000000421 40 1 -0.000000058 -0.000000277 -0.000000398 41 1 0.000000211 0.000000614 0.000000181 42 1 0.000000434 0.000001165 0.000000448 43 1 0.000000295 0.000000867 0.000000403 44 1 -0.000000031 0.000000091 0.000000323 45 1 -0.000000159 -0.000000094 0.000000322 46 1 0.000000225 0.000000330 -0.000000426 47 1 0.000000203 0.000000260 -0.000000574 48 1 0.000000276 0.000000519 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001167 RMS 0.000000456 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 0.000000048 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 77 DE= -1.64D-11 DEPred=-1.03D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00218 0.00304 0.00329 0.00410 0.00767 Eigenvalues --- 0.00961 0.00975 0.01185 0.01444 0.01653 Eigenvalues --- 0.01805 0.01900 0.02040 0.02073 0.02078 Eigenvalues --- 0.02139 0.02152 0.02174 0.02185 0.02194 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02262 0.02266 0.02285 0.02295 0.02423 Eigenvalues --- 0.02435 0.02502 0.03156 0.04630 0.04724 Eigenvalues --- 0.04902 0.05037 0.05472 0.05561 0.05594 Eigenvalues --- 0.05822 0.05916 0.06057 0.06688 0.07399 Eigenvalues --- 0.07483 0.08477 0.08846 0.09787 0.12725 Eigenvalues --- 0.15036 0.15294 0.15847 0.15903 0.15929 Eigenvalues --- 0.15969 0.16002 0.16003 0.16009 0.16023 Eigenvalues --- 0.16032 0.16050 0.16146 0.16967 0.18454 Eigenvalues --- 0.19064 0.19570 0.20930 0.21690 0.22120 Eigenvalues --- 0.22242 0.22826 0.23003 0.23468 0.23833 Eigenvalues --- 0.24094 0.24503 0.24743 0.24924 0.24995 Eigenvalues --- 0.25059 0.25307 0.25742 0.25899 0.26841 Eigenvalues --- 0.27278 0.28459 0.29465 0.30354 0.30757 Eigenvalues --- 0.32832 0.33597 0.34447 0.34490 0.34534 Eigenvalues --- 0.34610 0.34704 0.34800 0.34821 0.35346 Eigenvalues --- 0.35420 0.35461 0.35479 0.35499 0.35505 Eigenvalues --- 0.35717 0.35910 0.36003 0.36560 0.37144 Eigenvalues --- 0.39485 0.40923 0.41580 0.42042 0.42444 Eigenvalues --- 0.42897 0.43943 0.45493 0.45913 0.46662 Eigenvalues --- 0.46819 0.46955 0.47025 0.47574 0.47803 Eigenvalues --- 0.48083 0.48484 0.49392 0.50968 0.51658 Eigenvalues --- 0.52676 0.53919 0.54365 0.56496 0.59649 Eigenvalues --- 0.63891 0.67967 1.26653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-3.95084428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18483080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10934 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15863 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11195 0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57248 0.00000 0.00000 0.00002 0.00002 -1.57246 D15 2.56491 0.00000 0.00000 0.00002 0.00002 2.56493 D16 0.52383 0.00000 0.00000 0.00002 0.00002 0.52385 D17 1.52622 0.00000 0.00000 0.00002 0.00002 1.52624 D18 -0.61958 0.00000 0.00000 0.00002 0.00002 -0.61956 D19 -2.66065 0.00000 0.00000 0.00002 0.00002 -2.66063 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D30 0.91529 0.00000 0.00000 0.00001 0.00001 0.91530 D31 3.03274 0.00000 0.00000 0.00001 0.00001 3.03274 D32 -1.13712 0.00000 0.00000 0.00001 0.00001 -1.13711 D33 3.04566 0.00000 0.00000 0.00000 0.00000 3.04566 D34 -1.12008 0.00000 0.00000 0.00000 0.00000 -1.12008 D35 0.99325 0.00000 0.00000 0.00000 0.00000 0.99326 D36 -1.14883 -0.00000 0.00000 0.00000 0.00000 -1.14883 D37 0.96861 -0.00000 0.00000 0.00000 0.00000 0.96861 D38 3.08195 -0.00000 0.00000 0.00000 0.00000 3.08195 D39 -1.04907 0.00000 0.00000 0.00000 0.00000 -1.04907 D40 1.07927 0.00000 0.00000 0.00000 0.00000 1.07927 D41 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 D42 3.12177 -0.00000 0.00000 0.00000 0.00000 3.12177 D43 -1.03307 0.00000 0.00000 0.00000 0.00000 -1.03307 D44 1.03111 -0.00000 0.00000 0.00000 0.00000 1.03112 D45 1.01597 0.00000 0.00000 0.00000 0.00000 1.01597 D46 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D47 -1.07469 -0.00000 0.00000 0.00000 0.00000 -1.07469 D48 -0.01480 -0.00000 0.00000 -0.00000 -0.00000 -0.01481 D49 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13958 D50 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 D51 -1.05800 0.00000 0.00000 -0.00000 -0.00000 -1.05800 D52 -2.11352 -0.00000 0.00000 -0.00000 -0.00000 -2.11352 D53 1.04489 -0.00000 0.00000 -0.00000 -0.00000 1.04489 D54 1.00530 0.00000 0.00000 -0.00000 -0.00000 1.00530 D55 3.10089 0.00000 0.00000 0.00000 0.00000 3.10089 D56 -1.09044 0.00000 0.00000 0.00000 0.00000 -1.09044 D57 -1.13255 -0.00000 0.00000 0.00000 0.00000 -1.13255 D58 0.96304 -0.00000 0.00000 0.00000 0.00000 0.96304 D59 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D60 3.08475 -0.00000 0.00000 -0.00000 -0.00000 3.08475 D61 -1.10285 -0.00000 0.00000 0.00000 0.00000 -1.10285 D62 0.98900 -0.00000 0.00000 0.00000 0.00000 0.98900 D63 2.36159 -0.00000 0.00000 -0.00001 -0.00001 2.36157 D64 -0.80684 -0.00000 0.00000 -0.00001 -0.00001 -0.80685 D65 -1.77325 -0.00000 0.00000 -0.00001 -0.00001 -1.77326 D66 1.34151 -0.00000 0.00000 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0.00000 3.14116 D85 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 -0.00000 -0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 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 0.000022 0.000004 NO Predicted change in Energy=-1.218674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974694 6.690762 2 9 0 -2.005712 10.809886 2.800685 3 9 0 2.376885 9.376347 -0.045204 4 8 0 1.082205 8.429156 4.468246 5 7 0 1.113723 11.197466 5.094416 6 7 0 2.110731 10.925704 5.960567 7 7 0 2.709665 12.600577 4.564305 8 7 0 -0.487484 7.381426 6.489831 9 7 0 3.762022 4.214159 11.976207 10 6 0 3.041270 11.791818 5.602521 11 6 0 1.488452 12.192844 4.270744 12 6 0 -0.111224 10.433393 5.111896 13 6 0 -0.056026 9.193827 4.178893 14 6 0 -1.351084 8.339118 4.375555 15 6 0 -1.359634 7.114137 3.454090 16 6 0 -1.472870 7.892051 5.805472 17 6 0 -2.183144 7.278345 8.048182 18 6 0 -0.863338 7.033939 7.768629 19 6 0 2.979134 4.695365 11.264641 20 6 0 0.124099 6.441114 8.680367 21 6 0 -0.114186 6.366102 10.060065 22 6 0 0.815957 5.792542 10.910350 23 6 0 2.015207 5.286087 10.390444 24 6 0 2.268730 5.363307 9.014988 25 6 0 1.329038 5.936199 8.173047 26 6 0 0.063086 9.648903 2.729765 27 6 0 1.179773 9.297356 1.971191 28 6 0 1.290970 9.730393 0.659124 29 6 0 0.322974 10.513904 0.051133 30 6 0 -0.795759 10.871924 0.795768 31 6 0 -0.904813 10.438425 2.106543 32 1 0 3.992243 11.844993 6.115368 33 1 0 0.847734 12.585392 3.493334 34 1 0 0.913500 7.994714 5.326202 35 1 0 -2.211898 8.970711 4.138445 36 1 0 -2.733200 7.070681 8.954776 37 1 0 -1.027589 6.775004 10.479592 38 1 0 0.624872 5.741265 11.976804 39 1 0 3.197436 4.972026 8.613621 40 1 0 1.520210 5.990311 7.107173 41 1 0 1.956275 8.687228 2.415418 42 1 0 0.444784 10.833873 -0.977525 43 1 0 -1.585663 11.482753 0.372737 44 1 0 -0.939446 11.086307 4.831000 45 1 0 -0.257528 10.108588 6.143626 46 1 0 -0.475112 6.499508 3.636290 47 1 0 -2.250840 6.507576 3.634408 48 1 0 -1.360413 7.421569 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436660 3.891311 5.597119 2.838419 0.000000 6 N 5.915079 5.190701 6.208110 3.085067 1.348369 7 N 7.622594 5.343380 5.635066 4.478683 2.190152 8 N 2.553890 5.260148 7.408846 2.765586 4.367289 9 N 9.343900 12.687024 13.156030 9.017599 10.155742 10 C 7.197945 5.855468 6.178406 4.053642 2.080111 11 C 6.593027 4.035200 5.229663 3.790699 1.345227 12 C 4.083229 3.012064 5.822689 2.419819 1.443817 13 C 4.030934 2.883121 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713297 3.808269 5.596805 2.953026 5.047944 16 C 1.735558 4.222136 7.159201 2.933439 4.256975 17 C 1.713547 6.327677 9.523569 4.980242 5.912155 18 C 2.541054 6.343758 8.777352 4.077289 5.328709 19 C 8.184603 11.570420 12.255076 7.983139 9.155804 20 C 3.980310 7.628429 9.477669 4.755232 6.038317 21 C 4.696555 8.719157 10.834365 6.079143 7.036157 22 C 6.070422 9.944960 11.632038 6.965868 7.945247 23 C 6.760362 10.211983 11.214446 6.769180 7.987802 24 C 6.292555 9.303421 9.909757 5.610716 7.123365 25 C 4.977691 7.983462 8.970633 4.472282 6.099611 26 C 5.258509 2.373359 3.623314 2.355569 3.015536 27 C 6.417900 3.622585 2.346308 2.645483 3.656408 28 C 7.586999 4.076726 1.341878 4.030659 4.674990 29 C 7.831496 3.615303 2.349865 4.943025 5.150461 30 C 6.916895 2.342547 3.606890 4.793846 4.714920 31 C 5.596668 1.353438 4.065411 3.682804 3.684836 32 H 7.980655 6.930659 6.830537 4.780091 3.122100 33 H 6.782817 3.431376 5.015728 4.275480 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217365 35 H 2.840965 2.283568 6.222892 3.354573 4.114860 36 H 2.448669 7.237661 10.603241 6.044147 6.836048 37 H 4.420604 8.729411 11.363483 6.582075 7.289959 38 H 6.768008 10.807963 12.681169 7.988263 8.796384 39 H 7.118212 9.743900 9.749184 5.797420 7.448675 40 H 4.920739 7.362491 7.959625 3.619909 5.597399 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865273 4.503374 2.593572 5.987103 6.119489 43 H 7.356766 2.554236 4.507039 5.763260 5.446313 44 H 4.151762 2.309873 6.139982 3.358440 2.072980 45 H 3.489191 3.837085 6.765938 2.724385 2.041280 46 H 4.206829 4.649767 5.473891 2.615516 5.169268 47 H 3.464309 4.389197 6.571547 3.936615 5.953736 48 H 4.608593 3.471786 4.877947 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426370 6.416303 0.000000 9 N 9.162942 11.241697 7.628250 0.000000 10 C 1.320702 1.357182 5.717603 9.927954 0.000000 11 C 2.201903 1.320524 5.654947 11.322663 2.084632 12 C 2.428930 3.599160 3.369686 10.039904 3.467600 13 C 3.296755 4.404943 2.968398 10.008630 4.285967 14 C 4.602919 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920461 3.169828 10.357013 6.772326 16 C 4.697798 6.419058 1.303868 8.888698 5.968822 17 C 6.008222 8.025156 2.305287 7.756521 7.324425 18 C 5.221112 7.349931 1.377438 6.859215 6.524983 19 C 8.228270 10.366266 6.483145 1.162239 9.078717 20 C 5.608526 7.846406 2.461030 5.390397 6.827375 21 C 6.522738 8.777596 3.730523 4.829850 7.698376 22 C 7.247491 9.497775 4.874884 3.508082 8.313626 23 C 7.172043 9.376989 5.086127 2.591339 8.142576 24 C 6.347811 8.507707 4.248051 3.509883 7.318983 25 C 5.513734 7.703445 2.867342 4.832066 6.620243 26 C 4.032512 4.368328 4.425232 11.345275 4.659870 27 C 4.408324 4.469460 5.183498 11.515523 4.782684 28 C 5.496005 5.049860 6.532816 12.830094 5.634731 29 C 6.187654 5.515362 7.205976 13.918377 6.311901 30 C 5.926696 5.429374 6.685878 13.787727 6.218831 31 C 4.917769 4.876468 5.360281 12.567064 5.442895 32 H 2.099795 2.149816 6.334951 9.624555 1.081753 33 H 3.230629 2.148021 6.151672 12.269056 3.144841 34 H 3.229007 5.002066 1.921695 8.162673 4.361394 35 H 5.082052 6.130176 3.320910 10.942715 6.139864 36 H 6.876784 8.915198 3.348994 7.712111 8.177485 37 H 6.891948 9.104668 4.071566 5.633663 8.093816 38 H 8.079684 10.312209 5.833896 3.489092 9.114804 39 H 6.608017 8.650414 4.888182 3.492865 7.456586 40 H 5.101129 7.181684 2.519354 5.646940 6.183452 41 H 4.195559 4.527649 4.927263 10.708770 4.579664 42 H 7.135891 6.242020 8.279488 14.920585 7.138375 43 H 6.722907 6.104802 7.446188 14.699344 6.989611 44 H 3.256578 3.959816 4.084377 10.971974 4.115712 45 H 2.511939 4.184315 2.758651 9.215209 3.742742 46 H 5.628504 6.944570 2.986742 9.629659 6.651282 47 H 6.629794 7.911761 3.467921 10.535649 7.733247 48 H 6.080008 6.931682 4.176793 11.319266 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879778 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204302 4.782150 4.813013 3.912257 4.670204 18 C 6.661863 4.379519 4.266505 3.668016 4.343729 19 C 10.360932 8.962787 8.925030 8.915561 9.256353 20 C 7.374865 5.359818 5.279501 4.930516 5.474339 21 C 8.368728 6.405251 6.525917 6.142993 6.763845 22 C 9.246647 7.484599 7.592206 7.340617 7.878808 23 C 9.242916 7.673300 7.625208 7.538688 7.927441 24 C 8.352201 6.826718 6.592813 6.594153 6.866878 25 C 7.375567 5.627589 5.337022 5.232401 5.557432 26 C 3.298169 2.514032 1.523567 2.534569 2.995633 27 C 3.710402 3.580682 2.532167 3.620004 3.662517 28 C 4.375667 4.720967 3.806715 4.767384 4.656429 29 C 4.688528 5.079993 4.350247 5.121795 5.096048 30 C 4.363245 4.392022 3.848214 4.420222 4.637412 31 C 3.672802 3.108368 2.562050 3.123245 3.615748 32 H 3.129313 4.453988 5.212206 6.623387 7.622728 33 H 1.081194 2.858398 3.576239 4.862506 5.899885 34 H 4.366791 2.653892 1.922023 2.480058 3.073655 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123981 5.740237 5.872314 4.948580 5.669755 37 H 8.615872 6.560159 6.818610 6.309546 7.041515 38 H 10.087220 8.347746 8.555187 8.272378 8.857748 39 H 8.597756 7.282570 6.933644 7.070187 7.209458 40 H 6.820392 5.136505 4.617559 4.606839 4.785551 41 H 3.993800 3.820293 2.723204 3.860304 3.814277 42 H 5.520904 6.127853 5.434079 6.172877 6.060658 43 H 5.014865 5.072943 4.697425 5.095098 5.350760 44 H 2.726353 1.091399 2.187957 2.814947 4.224994 45 H 3.301553 1.091499 2.176595 2.730013 4.173126 46 H 6.055757 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157097 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760421 27 C 4.869612 7.232942 6.550393 10.525409 7.367877 28 C 6.123987 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983443 8.548522 12.909428 9.544152 30 C 5.868156 8.211951 7.959615 12.727804 9.090935 31 C 4.526454 6.850058 6.606925 11.486450 7.762236 32 H 6.751981 7.919940 7.032508 8.868967 7.123458 33 H 5.723516 7.622179 7.212804 11.277792 8.073481 34 H 2.436186 4.184682 3.169494 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826330 2.738688 2.728250 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881281 4.631995 2.674342 3.407062 40 H 3.777509 4.032290 2.684769 4.592372 2.151113 41 H 4.887107 7.130762 6.272197 9.761657 6.903005 42 H 7.638113 10.050432 9.625274 13.927485 10.614803 43 H 6.513100 8.771915 8.660999 13.621291 9.867022 44 H 3.381924 5.137861 5.005711 9.878823 6.125894 45 H 2.550381 3.917348 3.530030 8.124270 4.475607 46 H 2.764064 4.794658 4.184801 8.566124 5.079879 47 H 2.689893 4.481079 4.392494 9.426409 5.577316 48 H 3.434239 5.704171 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033773 9.075258 9.029449 7.920558 6.709406 27 C 8.700372 9.608572 9.363336 8.141109 7.055684 28 C 10.083185 10.991812 10.722638 9.478815 8.417624 29 C 10.843159 11.851450 11.708760 10.519758 9.377261 30 C 10.324445 11.432519 11.452550 10.358162 9.126904 31 C 8.970363 10.102093 10.183129 9.140832 7.877981 32 H 7.902002 8.349419 8.074911 7.306884 6.800040 33 H 9.095428 10.057630 10.110043 9.201435 8.145129 34 H 5.110575 6.003480 5.847817 4.729492 3.537609 35 H 6.800733 8.070152 8.398355 7.541224 6.166401 36 H 2.928707 4.249049 5.271934 5.285646 4.289514 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253185 9.046734 8.670195 7.395973 6.411855 42 H 11.920647 12.917986 12.746564 11.537079 10.416434 43 H 11.053945 12.214236 12.317442 11.269094 10.005227 44 H 7.092568 8.250084 8.560371 7.781445 6.545144 45 H 5.418971 6.519377 6.815960 6.094620 4.903527 46 H 6.435289 7.421496 7.300183 6.144104 4.914716 47 H 6.773063 7.928168 8.083021 7.119446 5.808722 48 H 7.826869 8.928788 8.928319 7.816190 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632352 5.619132 6.445076 7.211815 7.222878 33 H 3.133955 3.638454 4.047249 4.051566 3.593592 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207200 37 H 8.337187 9.144813 10.514353 11.160472 10.517363 38 H 10.054500 10.633250 12.018599 12.848769 12.383756 39 H 8.143530 8.179323 9.463122 10.596751 10.577013 40 H 5.888141 6.118068 7.457754 8.466638 8.308290 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428808 46 H 3.321165 3.652281 4.735101 5.441109 5.223926 47 H 4.005068 4.724222 5.637666 5.959449 5.405799 48 H 2.663181 3.187432 3.925587 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483075 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432177 4.992603 4.943486 0.000000 35 H 2.826885 7.117659 4.779480 3.483023 0.000000 36 H 7.847483 8.722837 8.547659 5.226740 5.203741 37 H 9.140222 8.363608 9.278213 5.640296 6.814239 38 H 11.037450 9.107750 10.902339 7.027933 8.939600 39 H 9.436737 7.355994 9.471101 5.015987 8.079453 40 H 7.118479 6.432101 7.550307 2.749106 5.623589 41 H 3.368667 5.273165 4.193620 3.168536 4.519165 42 H 3.389583 7.994745 4.818586 6.929466 6.058258 43 H 2.135477 8.013866 4.107963 6.553553 4.569801 44 H 2.800646 5.152355 2.688981 3.638212 2.564081 45 H 4.101927 4.590909 3.792124 2.551069 3.022429 46 H 4.247333 7.394409 6.229634 2.649469 3.061933 47 H 4.426932 8.580167 6.823555 3.884172 2.514479 48 H 3.065672 7.872796 5.720526 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306858 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300252 4.958166 4.303582 0.000000 40 H 4.761548 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808572 10.093138 7.332184 5.429188 42 H 11.086560 12.243685 13.920551 11.572745 9.485725 43 H 9.717748 11.163461 13.134136 11.540353 9.228542 44 H 6.028959 7.106454 9.059751 8.294965 6.099184 45 H 4.822904 5.523258 7.340171 6.664977 4.587917 46 H 5.806160 6.871092 8.446838 6.371391 4.035792 47 H 5.371785 6.958764 8.857343 7.538845 5.152522 48 H 6.700825 8.106801 9.918426 8.081791 5.696708 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491173 6.396892 6.059442 4.762527 4.399947 47 H 4.892508 6.874094 5.986095 4.910842 4.820452 48 H 3.549987 5.132955 4.547083 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916964181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2956 2795. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3504 3356. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000061 -0.000000325 -0.000000352 2 9 0.000000151 0.000000417 0.000000235 3 9 0.000000423 0.000001050 0.000000291 4 8 0.000000131 0.000000229 -0.000000002 5 7 -0.000000079 0.000000089 0.000000660 6 7 -0.000000127 0.000000000 0.000000484 7 7 0.000000125 0.000000213 0.000001009 8 7 -0.000000059 -0.000000178 -0.000000306 9 7 -0.000000385 -0.000001085 -0.000000535 10 6 -0.000000113 0.000000111 0.000000803 11 6 -0.000000069 0.000000135 0.000000716 12 6 -0.000000034 0.000000048 0.000000300 13 6 0.000000012 0.000000260 0.000000017 14 6 0.000000084 0.000000128 -0.000000178 15 6 0.000000199 0.000000331 -0.000000379 16 6 0.000000013 -0.000000122 -0.000000201 17 6 -0.000000198 -0.000000537 -0.000000419 18 6 -0.000000104 -0.000000452 -0.000000403 19 6 -0.000000330 -0.000000977 -0.000000483 20 6 -0.000000162 -0.000000606 -0.000000394 21 6 -0.000000299 -0.000000858 -0.000000421 22 6 -0.000000320 -0.000000998 -0.000000471 23 6 -0.000000276 -0.000000859 -0.000000469 24 6 -0.000000156 -0.000000601 -0.000000369 25 6 -0.000000169 -0.000000429 -0.000000414 26 6 0.000000167 0.000000469 0.000000182 27 6 0.000000225 0.000000674 0.000000210 28 6 0.000000290 0.000000912 0.000000340 29 6 0.000000380 0.000000971 0.000000350 30 6 0.000000281 0.000000823 0.000000344 31 6 0.000000214 0.000000561 0.000000291 32 1 -0.000000158 -0.000000014 0.000000876 33 1 0.000000001 0.000000397 0.000000740 34 1 0.000000001 0.000000002 0.000000026 35 1 0.000000097 0.000000172 -0.000000107 36 1 -0.000000239 -0.000000718 -0.000000500 37 1 -0.000000336 -0.000000968 -0.000000426 38 1 -0.000000420 -0.000001185 -0.000000490 39 1 -0.000000145 -0.000000483 -0.000000432 40 1 -0.000000051 -0.000000264 -0.000000367 41 1 0.000000227 0.000000598 0.000000144 42 1 0.000000420 0.000001180 0.000000425 43 1 0.000000303 0.000000877 0.000000384 44 1 -0.000000031 0.000000090 0.000000382 45 1 -0.000000068 -0.000000154 0.000000228 46 1 0.000000190 0.000000307 -0.000000434 47 1 0.000000193 0.000000255 -0.000000567 48 1 0.000000261 0.000000511 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001185 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000023 Search for a local minimum. Step number 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= 3.18D-12 DEPred=-1.22D-11 R=-2.61D-01 Trust test=-2.61D-01 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00214 0.00311 0.00326 0.00396 0.00760 Eigenvalues --- 0.00957 0.00972 0.01198 0.01445 0.01654 Eigenvalues --- 0.01805 0.01901 0.02040 0.02074 0.02078 Eigenvalues --- 0.02139 0.02151 0.02173 0.02185 0.02194 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02241 Eigenvalues --- 0.02262 0.02266 0.02286 0.02296 0.02422 Eigenvalues --- 0.02431 0.02502 0.03156 0.04628 0.04729 Eigenvalues --- 0.04903 0.05040 0.05473 0.05555 0.05595 Eigenvalues --- 0.05748 0.05901 0.06061 0.06683 0.07380 Eigenvalues --- 0.07505 0.08480 0.08860 0.09789 0.12734 Eigenvalues --- 0.15038 0.15309 0.15824 0.15909 0.15933 Eigenvalues --- 0.15969 0.16002 0.16003 0.16009 0.16022 Eigenvalues --- 0.16031 0.16050 0.16150 0.16984 0.18425 Eigenvalues --- 0.19152 0.19595 0.20953 0.21684 0.22123 Eigenvalues --- 0.22219 0.22815 0.23004 0.23469 0.23834 Eigenvalues --- 0.24103 0.24510 0.24750 0.24923 0.24994 Eigenvalues --- 0.25058 0.25312 0.25746 0.25915 0.26846 Eigenvalues --- 0.27284 0.28460 0.29466 0.30373 0.30789 Eigenvalues --- 0.32846 0.33610 0.34448 0.34486 0.34535 Eigenvalues --- 0.34615 0.34707 0.34794 0.34829 0.35345 Eigenvalues --- 0.35420 0.35461 0.35478 0.35499 0.35505 Eigenvalues --- 0.35716 0.35915 0.36004 0.36559 0.37121 Eigenvalues --- 0.39486 0.40900 0.41619 0.42062 0.42451 Eigenvalues --- 0.42924 0.43965 0.45500 0.45945 0.46651 Eigenvalues --- 0.46834 0.46961 0.47022 0.47585 0.47771 Eigenvalues --- 0.48084 0.48496 0.49500 0.51134 0.51695 Eigenvalues --- 0.52660 0.53926 0.54347 0.56492 0.59646 Eigenvalues --- 0.63960 0.67960 1.26650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-9.91355709D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13860756D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 -0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 -0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 -0.00000 0.00000 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0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.523578D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.974689 6.690761 2 9 0 -2.005713 10.809891 2.800685 3 9 0 2.376878 9.376340 -0.045208 4 8 0 1.082202 8.429157 4.468246 5 7 0 1.113728 11.197462 5.094418 6 7 0 2.110727 10.925702 5.960580 7 7 0 2.709684 12.600556 4.564306 8 7 0 -0.487485 7.381430 6.489832 9 7 0 3.762029 4.214172 11.976208 10 6 0 3.041273 11.791807 5.602534 11 6 0 1.488471 12.192829 4.270738 12 6 0 -0.111224 10.433396 5.111894 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351088 8.339122 4.375556 15 6 0 -1.359642 7.114142 3.454090 16 6 0 -1.472872 7.892054 5.805473 17 6 0 -2.183147 7.278339 8.048180 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979140 4.695375 11.264641 20 6 0 0.124099 6.441116 8.680366 21 6 0 -0.114195 6.366084 10.060062 22 6 0 0.815950 5.792527 10.910347 23 6 0 2.015211 5.286094 10.390444 24 6 0 2.268742 5.363333 9.014991 25 6 0 1.329049 5.936223 8.173050 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179768 9.297353 1.971188 28 6 0 1.290965 9.730389 0.659122 29 6 0 0.322970 10.513902 0.051131 30 6 0 -0.795761 10.871925 0.795767 31 6 0 -0.904815 10.438427 2.106543 32 1 0 3.992242 11.844981 6.115389 33 1 0 0.847763 12.585372 3.493318 34 1 0 0.913497 7.994716 5.326202 35 1 0 -2.211901 8.970717 4.138449 36 1 0 -2.733203 7.070672 8.954773 37 1 0 -1.027606 6.774967 10.479587 38 1 0 0.624858 5.741234 11.976799 39 1 0 3.197456 4.972070 8.613625 40 1 0 1.520228 5.990349 7.107177 41 1 0 1.956269 8.687224 2.415415 42 1 0 0.444780 10.833870 -0.977528 43 1 0 -1.585664 11.482755 0.372736 44 1 0 -0.939442 11.086314 4.830997 45 1 0 -0.257530 10.108592 6.143624 46 1 0 -0.475120 6.499511 3.636288 47 1 0 -2.250848 6.507582 3.634410 48 1 0 -1.360423 7.421575 2.405473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907971 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436666 3.891315 5.597123 2.838415 0.000000 6 N 5.915078 5.190705 6.208128 3.085071 1.348369 7 N 7.622601 5.343389 5.635065 4.478672 2.190152 8 N 2.553890 5.260149 7.408844 2.765584 4.367283 9 N 9.343900 12.687024 13.156027 9.017598 10.155731 10 C 7.197946 5.855475 6.178421 4.053639 2.080111 11 C 6.593038 4.035207 5.229652 3.790684 1.345227 12 C 4.083237 3.012063 5.822690 2.419818 1.443817 13 C 4.030936 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875091 2.436718 3.842159 15 C 3.713291 3.808268 5.596803 2.953028 5.047943 16 C 1.735557 4.222138 7.159200 2.933438 4.256974 17 C 1.713547 6.327681 9.523568 4.980242 5.912158 18 C 2.541054 6.343760 8.777350 4.077289 5.328707 19 C 8.184604 11.570419 12.255073 7.983138 9.155793 20 C 3.980310 7.628430 9.477668 4.755232 6.038313 21 C 4.696554 8.719164 10.834369 6.079149 7.036166 22 C 6.070422 9.944965 11.632041 6.965872 7.945252 23 C 6.760363 10.211983 11.214443 6.769179 7.987793 24 C 6.292556 9.303416 9.909748 5.610708 7.123343 25 C 4.977692 7.983457 8.970624 4.472273 6.099588 26 C 5.258511 2.373359 3.623314 2.355569 3.015539 27 C 6.417900 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341879 4.030659 4.674994 29 C 7.831497 3.615303 2.349865 4.943025 5.150465 30 C 6.916898 2.342547 3.606890 4.793846 4.714925 31 C 5.596671 1.353438 4.065411 3.682803 3.684840 32 H 7.980652 6.930666 6.830560 4.780091 3.122100 33 H 6.782832 3.431384 5.015700 4.275461 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217359 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237666 10.603239 6.044148 6.836053 37 H 4.420603 8.729424 11.363492 6.582086 7.289981 38 H 6.768007 10.807972 12.681175 7.988271 8.796396 39 H 7.118213 9.743890 9.749170 5.797407 7.448641 40 H 4.920741 7.362481 7.959610 3.619891 5.597363 41 H 6.556613 4.511258 2.589683 2.246042 3.766727 42 H 8.865274 4.503374 2.593573 5.987103 6.119494 43 H 7.356770 2.554236 4.507039 5.763260 5.446319 44 H 4.151775 2.309872 6.139981 3.358440 2.072981 45 H 3.489197 3.837083 6.765939 2.724385 2.041279 46 H 4.206824 4.649766 5.473887 2.615519 5.169267 47 H 3.464300 4.389197 6.571545 3.936617 5.953735 48 H 4.608588 3.471783 4.877946 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426361 6.416293 0.000000 9 N 9.162926 11.241670 7.628251 0.000000 10 C 1.320702 1.357182 5.717592 9.927928 0.000000 11 C 2.201903 1.320524 5.654939 11.322645 2.084632 12 C 2.428929 3.599160 3.369685 10.039902 3.467600 13 C 3.296759 4.404940 2.968398 10.008630 4.285968 14 C 4.602919 5.889424 2.476519 10.046347 5.720083 15 C 5.731836 6.920457 3.169831 10.357018 6.772327 16 C 4.697793 6.419055 1.303868 8.888699 5.968817 17 C 6.008217 8.025158 2.305287 7.756522 7.324421 18 C 5.221104 7.349925 1.377438 6.859216 6.524973 19 C 8.228254 10.366242 6.483146 1.162239 9.078693 20 C 5.608515 7.846394 2.461030 5.390397 6.827361 21 C 6.522741 8.777600 3.730525 4.829849 7.698377 22 C 7.247491 9.497774 4.874886 3.508082 8.313622 23 C 7.172028 9.376968 5.086128 2.591339 8.142554 24 C 6.347782 8.507668 4.248050 3.509883 7.318944 25 C 5.513705 7.703410 2.867341 4.832066 6.620207 26 C 4.032522 4.368329 4.425231 11.345274 4.659878 27 C 4.408339 4.469458 5.183496 11.515521 4.782695 28 C 5.496021 5.049861 6.532815 12.830092 5.634745 29 C 6.187669 5.515368 7.205975 13.918375 6.311917 30 C 5.926707 5.429383 6.685878 13.787725 6.218844 31 C 4.917777 4.876475 5.360281 12.567063 5.442904 32 H 2.099795 2.149816 6.334939 9.624523 1.081753 33 H 3.230629 2.148021 6.151666 12.269040 3.144841 34 H 3.229005 5.002054 1.921693 8.162672 4.361387 35 H 5.082050 6.130178 3.320910 10.942715 6.139864 36 H 6.876780 8.915203 3.348994 7.712113 8.177482 37 H 6.891963 9.104689 4.071569 5.633662 8.093832 38 H 8.079691 10.312218 5.833897 3.489092 9.114810 39 H 6.607977 8.650359 4.888180 3.492866 7.456533 40 H 5.101086 7.181632 2.519352 5.646940 6.183401 41 H 4.195574 4.527642 4.927261 10.708768 4.579673 42 H 7.135906 6.242027 8.279488 14.920583 7.138392 43 H 6.722917 6.104814 7.446189 14.699343 6.989624 44 H 3.256576 3.959820 4.084380 10.971973 4.115712 45 H 2.511934 4.184314 2.758650 9.215208 3.742739 46 H 5.628508 6.944562 2.986746 9.629666 6.651282 47 H 6.629795 7.911758 3.467924 10.535655 7.733246 48 H 6.080015 6.931680 4.176796 11.319272 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879772 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204308 4.782156 4.813016 3.912256 4.670201 18 C 6.661861 4.379523 4.266507 3.668016 4.343729 19 C 10.360916 8.962785 8.925030 8.915562 9.256358 20 C 7.374858 5.359820 5.279502 4.930517 5.474341 21 C 8.368738 6.405263 6.525924 6.142996 6.763845 22 C 9.246651 7.484608 7.592212 7.340619 7.878809 23 C 9.242902 7.673299 7.625208 7.538689 7.927446 24 C 8.352171 6.826707 6.592807 6.594152 6.866886 25 C 7.375539 5.627577 5.337015 5.232401 5.557439 26 C 3.298164 2.514032 1.523566 2.534569 2.995632 27 C 3.710391 3.580683 2.532167 3.620003 3.662515 28 C 4.375659 4.720968 3.806714 4.767384 4.656427 29 C 4.688525 5.079993 4.350247 5.121795 5.096045 30 C 4.363247 4.392022 3.848214 4.420222 4.637410 31 C 3.672804 3.108368 2.562049 3.123245 3.615746 32 H 3.129314 4.453988 5.212209 6.623386 7.622730 33 H 1.081194 2.858399 3.576229 4.862503 5.899876 34 H 4.366778 2.653891 1.922022 2.480058 3.073658 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123990 5.740245 5.872316 4.948580 5.669751 37 H 8.615897 6.560181 6.818622 6.309550 7.041512 38 H 10.087233 8.347761 8.555195 8.272381 8.857747 39 H 8.597712 7.282552 6.933633 7.070186 7.209467 40 H 6.820348 5.136483 4.617545 4.606837 4.785562 41 H 3.993786 3.820294 2.723205 3.860303 3.814276 42 H 5.520902 6.127853 5.434079 6.172877 6.060656 43 H 5.014871 5.072943 4.697424 5.095098 5.350758 44 H 2.726359 1.091399 2.187958 2.814950 4.224996 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055748 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451888 2.423444 25 C 4.157097 3.761966 2.484976 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290042 6.760421 27 C 4.869611 7.232942 6.550392 10.525407 7.367876 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909426 9.544152 30 C 5.868157 8.211954 7.959616 12.727802 9.090936 31 C 4.526455 6.850061 6.606926 11.486449 7.762237 32 H 6.751975 7.919932 7.032496 8.868936 7.123440 33 H 5.723517 7.622190 7.212805 11.277778 8.073478 34 H 2.436185 4.184682 3.169493 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826333 2.738685 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777508 4.032293 2.684770 4.592372 2.151113 41 H 4.887105 7.130762 6.272195 9.761655 6.903004 42 H 7.638113 10.050433 9.625274 13.927483 10.614803 43 H 6.513102 8.771918 8.661001 13.621290 9.867023 44 H 3.381930 5.137873 5.005718 9.878823 6.125898 45 H 2.550381 3.917354 3.530033 8.124269 4.475610 46 H 2.764064 4.794656 4.184802 8.566130 5.079882 47 H 2.689893 4.481073 4.392493 9.426415 5.577318 48 H 3.434239 5.704168 5.400073 10.234687 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033779 9.075263 9.029448 7.920551 6.709399 27 C 8.700377 9.608575 9.363334 8.141101 7.055676 28 C 10.083189 10.991816 10.722636 9.478807 8.417616 29 C 10.843164 11.851454 11.708759 10.519751 9.377254 30 C 10.324451 11.432524 11.452550 10.358156 9.126898 31 C 8.970370 10.102098 10.183128 9.140826 7.877975 32 H 7.901999 8.349410 8.074883 7.306839 6.799999 33 H 9.095441 10.057637 10.110032 9.201407 8.145104 34 H 5.110580 6.003484 5.847816 4.729485 3.537601 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928705 4.249048 5.271935 5.285649 4.289517 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253190 9.046737 8.670193 7.395964 6.411846 42 H 11.920653 12.917990 12.746562 11.537073 10.416427 43 H 11.053951 12.214241 12.317442 11.269088 10.005222 44 H 7.092582 8.250095 8.560372 7.781437 6.545136 45 H 5.418985 6.519388 6.815960 6.094610 4.903515 46 H 6.435289 7.421497 7.300189 6.144113 4.914726 47 H 6.773058 7.928166 8.083025 7.119457 5.808732 48 H 7.826870 8.928790 8.928323 7.816197 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632363 5.619147 6.445096 7.211834 7.222894 33 H 3.133941 3.638430 4.047224 4.051549 3.593585 34 H 3.193906 3.608862 4.993664 5.875491 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295015 8.309026 9.596138 10.023516 9.207203 37 H 8.337198 9.144823 10.514363 11.160483 10.517375 38 H 10.054508 10.633257 12.018606 12.848776 12.383764 39 H 8.143519 8.179310 9.463109 10.596739 10.577002 40 H 5.888128 6.118053 7.457740 8.466625 8.308278 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921158 4.976792 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652278 4.735097 5.441105 5.223923 47 H 4.005067 4.724220 5.637665 5.959448 5.405798 48 H 2.663180 3.187432 3.925585 4.235472 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483087 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992598 4.943471 0.000000 35 H 2.826887 7.117659 4.779484 3.483022 0.000000 36 H 7.847486 8.722829 8.547674 5.226740 5.203740 37 H 9.140234 8.363620 9.278242 5.640305 6.814243 38 H 11.037458 9.107751 10.902356 7.027940 8.939603 39 H 9.436727 7.355935 9.471060 5.015975 8.079451 40 H 7.118467 6.432046 7.550266 2.749088 5.623587 41 H 3.368667 5.273180 4.193593 3.168536 4.519165 42 H 3.389583 7.994767 4.818570 6.929466 6.058259 43 H 2.135477 8.013882 4.107963 6.553552 4.569803 44 H 2.800645 5.152354 2.688990 3.638212 2.564083 45 H 4.101926 4.590905 3.792128 2.551069 3.022425 46 H 4.247330 7.394411 6.229620 2.649472 3.061933 47 H 4.426931 8.580167 6.823549 3.884174 2.514479 48 H 3.065670 7.872803 5.720515 3.745646 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306850 0.000000 38 H 4.709205 2.457821 0.000000 39 H 6.300257 4.958166 4.303582 0.000000 40 H 4.761553 4.298864 4.957516 2.473736 0.000000 41 H 8.207777 8.808581 10.093145 7.332170 5.429171 42 H 11.086561 12.243696 13.920559 11.572733 9.485712 43 H 9.717752 11.163473 13.134145 11.540343 9.228531 44 H 6.028971 7.106479 9.059768 8.294949 6.099166 45 H 4.822912 5.523282 7.340187 6.664960 4.587895 46 H 5.806157 6.871089 8.446838 6.371404 4.035807 47 H 5.371779 6.958755 8.857338 7.538860 5.152540 48 H 6.700821 8.106799 9.918426 8.081800 5.696717 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976518 4.522263 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491170 6.396888 6.059439 4.762529 4.399948 47 H 4.892507 6.874092 5.986095 4.910844 4.820451 48 H 3.549988 5.132953 4.547080 4.414828 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918700810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000008 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3306 3032. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000086 -0.000000315 -0.000000287 2 9 0.000000122 0.000000419 0.000000243 3 9 0.000000377 0.000001073 0.000000319 4 8 0.000000083 0.000000191 -0.000000051 5 7 -0.000000054 0.000000022 0.000000465 6 7 -0.000000111 -0.000000024 0.000000722 7 7 -0.000000145 0.000000203 0.000000950 8 7 -0.000000035 -0.000000221 -0.000000287 9 7 -0.000000416 -0.000001063 -0.000000557 10 6 -0.000000058 0.000000019 0.000000657 11 6 -0.000000003 0.000000380 0.000000808 12 6 0.000000047 0.000000037 0.000000280 13 6 0.000000121 0.000000239 0.000000142 14 6 0.000000116 0.000000096 -0.000000174 15 6 0.000000172 0.000000319 -0.000000369 16 6 -0.000000028 -0.000000125 -0.000000275 17 6 -0.000000141 -0.000000520 -0.000000477 18 6 -0.000000174 -0.000000484 -0.000000234 19 6 -0.000000126 -0.000001119 -0.000000326 20 6 -0.000000194 -0.000000577 -0.000000395 21 6 -0.000000308 -0.000000816 -0.000000515 22 6 -0.000000447 -0.000000916 -0.000000438 23 6 -0.000000360 -0.000000809 -0.000000477 24 6 -0.000000212 -0.000000566 -0.000000615 25 6 -0.000000161 -0.000000471 -0.000000392 26 6 0.000000197 0.000000498 0.000000179 27 6 0.000000272 0.000000641 0.000000201 28 6 0.000000328 0.000000907 0.000000254 29 6 0.000000372 0.000000990 0.000000370 30 6 0.000000295 0.000000809 0.000000356 31 6 0.000000166 0.000000599 0.000000190 32 1 -0.000000144 -0.000000027 0.000000889 33 1 0.000000042 0.000000373 0.000000804 34 1 0.000000010 0.000000022 0.000000012 35 1 0.000000084 0.000000185 -0.000000117 36 1 -0.000000203 -0.000000735 -0.000000499 37 1 -0.000000315 -0.000000938 -0.000000414 38 1 -0.000000401 -0.000001174 -0.000000446 39 1 -0.000000110 -0.000000530 -0.000000421 40 1 -0.000000053 -0.000000286 -0.000000369 41 1 0.000000221 0.000000606 0.000000167 42 1 0.000000430 0.000001171 0.000000437 43 1 0.000000299 0.000000869 0.000000398 44 1 -0.000000023 0.000000076 0.000000352 45 1 -0.000000126 -0.000000121 0.000000277 46 1 0.000000210 0.000000317 -0.000000428 47 1 0.000000201 0.000000261 -0.000000568 48 1 0.000000270 0.000000512 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001174 RMS 0.000000452 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 0.000000038 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= 3.77D-11 DEPred=-4.52D-12 R=-8.34D+00 Trust test=-8.34D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00215 0.00304 0.00330 0.00421 0.00772 Eigenvalues --- 0.00963 0.00976 0.01184 0.01442 0.01653 Eigenvalues --- 0.01805 0.01901 0.02040 0.02073 0.02078 Eigenvalues --- 0.02139 0.02152 0.02173 0.02185 0.02194 Eigenvalues --- 0.02205 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02262 0.02266 0.02285 0.02294 0.02422 Eigenvalues --- 0.02439 0.02501 0.03158 0.04627 0.04721 Eigenvalues --- 0.04902 0.05042 0.05474 0.05562 0.05593 Eigenvalues --- 0.05782 0.05953 0.06060 0.06686 0.07386 Eigenvalues --- 0.07468 0.08477 0.08841 0.09787 0.12719 Eigenvalues --- 0.15021 0.15294 0.15846 0.15905 0.15928 Eigenvalues --- 0.15968 0.16002 0.16003 0.16009 0.16022 Eigenvalues --- 0.16029 0.16050 0.16148 0.16974 0.18484 Eigenvalues --- 0.19042 0.19557 0.20855 0.21703 0.22117 Eigenvalues --- 0.22262 0.22838 0.23001 0.23471 0.23831 Eigenvalues --- 0.24101 0.24491 0.24738 0.24920 0.24989 Eigenvalues --- 0.25061 0.25303 0.25739 0.25911 0.26844 Eigenvalues --- 0.27251 0.28499 0.29466 0.30382 0.30742 Eigenvalues --- 0.32858 0.33626 0.34445 0.34487 0.34534 Eigenvalues --- 0.34609 0.34706 0.34789 0.34821 0.35344 Eigenvalues --- 0.35420 0.35461 0.35482 0.35499 0.35505 Eigenvalues --- 0.35718 0.35913 0.36006 0.36549 0.37153 Eigenvalues --- 0.39497 0.40995 0.41629 0.42151 0.42435 Eigenvalues --- 0.42887 0.43970 0.45473 0.45689 0.46664 Eigenvalues --- 0.46802 0.46960 0.47020 0.47589 0.47763 Eigenvalues --- 0.48083 0.48491 0.49431 0.51039 0.51652 Eigenvalues --- 0.52658 0.53936 0.54340 0.56498 0.59618 Eigenvalues --- 0.63887 0.67955 1.26673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.71757752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15230765D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -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 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.004721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963370 7.974694 6.690761 2 9 0 -2.005712 10.809885 2.800685 3 9 0 2.376887 9.376351 -0.045203 4 8 0 1.082206 8.429155 4.468246 5 7 0 1.113721 11.197466 5.094416 6 7 0 2.110733 10.925702 5.960563 7 7 0 2.709658 12.600583 4.564307 8 7 0 -0.487483 7.381423 6.489830 9 7 0 3.762020 4.214157 11.976209 10 6 0 3.041268 11.791821 5.602518 11 6 0 1.488446 12.192849 4.270748 12 6 0 -0.111224 10.433391 5.111896 13 6 0 -0.056025 9.193826 4.178893 14 6 0 -1.351083 8.339116 4.375553 15 6 0 -1.359632 7.114136 3.454089 16 6 0 -1.472870 7.892049 5.805471 17 6 0 -2.183144 7.278346 8.048181 18 6 0 -0.863338 7.033939 7.768628 19 6 0 2.979133 4.695363 11.264642 20 6 0 0.124099 6.441113 8.680367 21 6 0 -0.114182 6.366112 10.060066 22 6 0 0.815961 5.792552 10.910351 23 6 0 2.015206 5.286086 10.390445 24 6 0 2.268725 5.363296 9.014987 25 6 0 1.329034 5.936188 8.173046 26 6 0 0.063087 9.648903 2.729765 27 6 0 1.179775 9.297358 1.971191 28 6 0 1.290972 9.730396 0.659125 29 6 0 0.322975 10.513906 0.051134 30 6 0 -0.795758 10.871925 0.795769 31 6 0 -0.904812 10.438424 2.106544 32 1 0 3.992242 11.844995 6.115363 33 1 0 0.847725 12.585399 3.493341 34 1 0 0.913501 7.994712 5.326201 35 1 0 -2.211897 8.970709 4.138444 36 1 0 -2.733199 7.070682 8.954776 37 1 0 -1.027581 6.775022 10.479593 38 1 0 0.624879 5.741282 11.976807 39 1 0 3.197427 4.972007 8.613619 40 1 0 1.520202 5.990293 7.107171 41 1 0 1.956277 8.687230 2.415418 42 1 0 0.444785 10.833877 -0.977524 43 1 0 -1.585662 11.482753 0.372738 44 1 0 -0.939447 11.086304 4.831001 45 1 0 -0.257527 10.108586 6.143626 46 1 0 -0.475110 6.499506 3.636290 47 1 0 -2.250838 6.507574 3.634406 48 1 0 -1.360410 7.421567 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907964 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436658 3.891309 5.597118 2.838420 0.000000 6 N 5.915079 5.190700 6.208104 3.085065 1.348369 7 N 7.622592 5.343377 5.635068 4.478688 2.190152 8 N 2.553891 5.260148 7.408847 2.765586 4.367289 9 N 9.343900 12.687024 13.156032 9.017600 10.155745 10 C 7.197944 5.855466 6.178402 4.053643 2.080111 11 C 6.593024 4.035197 5.229667 3.790703 1.345227 12 C 4.083227 3.012064 5.822689 2.419819 1.443817 13 C 4.030933 2.883121 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713298 3.808270 5.596806 2.953026 5.047944 16 C 1.735558 4.222135 7.159202 2.933439 4.256975 17 C 1.713547 6.327675 9.523570 4.980241 5.912153 18 C 2.541054 6.343756 8.777352 4.077290 5.328708 19 C 8.184603 11.570420 12.255078 7.983140 9.155806 20 C 3.980310 7.628428 9.477671 4.755233 6.038318 21 C 4.696555 8.719153 10.834364 6.079140 7.036150 22 C 6.070422 9.944956 11.632037 6.965866 7.945241 23 C 6.760362 10.211983 11.214447 6.769181 7.987803 24 C 6.292555 9.303424 9.909761 5.610720 7.123374 25 C 4.977690 7.983465 8.970637 4.472287 6.099620 26 C 5.258508 2.373359 3.623314 2.355569 3.015535 27 C 6.417899 3.622585 2.346308 2.645483 3.656407 28 C 7.586999 4.076726 1.341878 4.030659 4.674989 29 C 7.831495 3.615303 2.349865 4.943025 5.150459 30 C 6.916894 2.342547 3.606890 4.793846 4.714919 31 C 5.596667 1.353438 4.065411 3.682803 3.684834 32 H 7.980655 6.930657 6.830531 4.780091 3.122100 33 H 6.782812 3.431374 5.015737 4.275486 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217366 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237659 10.603241 6.044147 6.836046 37 H 4.420604 8.729403 11.363479 6.582070 7.289946 38 H 6.768008 10.807958 12.681166 7.988260 8.796375 39 H 7.118211 9.743905 9.749192 5.797426 7.448688 40 H 4.920738 7.362497 7.959632 3.619919 5.597415 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865272 4.503374 2.593573 5.987103 6.119488 43 H 7.356764 2.554236 4.507039 5.763260 5.446312 44 H 4.151757 2.309873 6.139982 3.358440 2.072980 45 H 3.489188 3.837086 6.765938 2.724385 2.041280 46 H 4.206830 4.649768 5.473894 2.615516 5.169269 47 H 3.464311 4.389197 6.571548 3.936615 5.953736 48 H 4.608594 3.471787 4.877948 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426371 6.416306 0.000000 9 N 9.162946 11.241703 7.628251 0.000000 10 C 1.320702 1.357182 5.717605 9.927960 0.000000 11 C 2.201903 1.320524 5.654948 11.322667 2.084632 12 C 2.428930 3.599160 3.369685 10.039904 3.467600 13 C 3.296753 4.404945 2.968398 10.008631 4.285966 14 C 4.602918 5.889427 2.476519 10.046346 5.720084 15 C 5.731831 6.920463 3.169828 10.357013 6.772327 16 C 4.697798 6.419059 1.303868 8.888699 5.968823 17 C 6.008222 8.025154 2.305287 7.756521 7.324425 18 C 5.221113 7.349932 1.377438 6.859215 6.524984 19 C 8.228274 10.366272 6.483145 1.162239 9.078723 20 C 5.608527 7.846408 2.461030 5.390397 6.827378 21 C 6.522732 8.777589 3.730523 4.829850 7.698371 22 C 7.247487 9.497771 4.874884 3.508083 8.313622 23 C 7.172046 9.376993 5.086127 2.591339 8.142581 24 C 6.347821 8.507720 4.248052 3.509883 7.318996 25 C 5.513744 7.703458 2.867343 4.832066 6.620256 26 C 4.032509 4.368329 4.425232 11.345276 4.659868 27 C 4.408319 4.469462 5.183498 11.515524 4.782681 28 C 5.496000 5.049861 6.532817 12.830096 5.634727 29 C 6.187649 5.515361 7.205976 13.918379 6.311897 30 C 5.926692 5.429372 6.685878 13.787728 6.218828 31 C 4.917766 4.876467 5.360281 12.567065 5.442892 32 H 2.099795 2.149816 6.334954 9.624562 1.081753 33 H 3.230629 2.148021 6.151673 12.269060 3.144841 34 H 3.229006 5.002070 1.921696 8.162674 4.361396 35 H 5.082052 6.130176 3.320911 10.942716 6.139864 36 H 6.876784 8.915196 3.348994 7.712111 8.177484 37 H 6.891936 9.104653 4.071564 5.633663 8.093803 38 H 8.079675 10.312199 5.833895 3.489092 9.114796 39 H 6.608033 8.650434 4.888183 3.492866 7.456606 40 H 5.101147 7.181705 2.519356 5.646940 6.183473 41 H 4.195554 4.527653 4.927264 10.708773 4.579662 42 H 7.135886 6.242019 8.279489 14.920587 7.138371 43 H 6.722904 6.104800 7.446188 14.699345 6.989607 44 H 3.256578 3.959815 4.084376 10.971973 4.115712 45 H 2.511941 4.184314 2.758650 9.215208 3.742743 46 H 5.628502 6.944573 2.986741 9.629659 6.651282 47 H 6.629793 7.911763 3.467921 10.535649 7.733247 48 H 6.080006 6.931683 4.176793 11.319266 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374606 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879780 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965391 2.519490 1.503118 2.479308 17 C 7.204299 4.782147 4.813013 3.912257 4.670205 18 C 6.661862 4.379518 4.266505 3.668016 4.343730 19 C 10.360936 8.962787 8.925031 8.915562 9.256353 20 C 7.374866 5.359817 5.279501 4.930516 5.474340 21 C 8.368721 6.405244 6.525914 6.142992 6.763847 22 C 9.246641 7.484594 7.592204 7.340617 7.878809 23 C 9.242919 7.673300 7.625208 7.538688 7.927442 24 C 8.352212 6.826723 6.592817 6.594154 6.866877 25 C 7.375578 5.627594 5.337026 5.232402 5.557431 26 C 3.298172 2.514032 1.523567 2.534569 2.995634 27 C 3.710405 3.580682 2.532167 3.620004 3.662518 28 C 4.375670 4.720967 3.806715 4.767385 4.656430 29 C 4.688530 5.079993 4.350247 5.121796 5.096049 30 C 4.363245 4.392022 3.848214 4.420222 4.637413 31 C 3.672801 3.108368 2.562049 3.123245 3.615748 32 H 3.129313 4.453988 5.212205 6.623387 7.622727 33 H 1.081194 2.858398 3.576243 4.862507 5.899889 34 H 4.366795 2.653892 1.922023 2.480058 3.073655 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123977 5.740234 5.872313 4.948580 5.669756 37 H 8.615857 6.560148 6.818603 6.309544 7.041517 38 H 10.087210 8.347738 8.555182 8.272377 8.857750 39 H 8.597773 7.282579 6.933650 7.070189 7.209456 40 H 6.820411 5.136516 4.617567 4.606841 4.785548 41 H 3.993805 3.820293 2.723205 3.860304 3.814278 42 H 5.520905 6.127853 5.434079 6.172877 6.060659 43 H 5.014864 5.072943 4.697425 5.095098 5.350760 44 H 2.726352 1.091399 2.187957 2.814946 4.224993 45 H 3.301553 1.091499 2.176595 2.730013 4.173126 46 H 6.055761 4.217260 2.780181 2.167488 1.092404 47 H 6.834437 4.708818 3.511356 2.171037 1.093014 48 H 5.861772 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752082 10.290044 6.760421 27 C 4.869612 7.232942 6.550393 10.525411 7.367878 28 C 6.123987 8.525267 7.902972 11.860794 8.747645 29 C 6.573552 8.983443 8.548522 12.909429 9.544152 30 C 5.868156 8.211950 7.959615 12.727804 9.090935 31 C 4.526453 6.850057 6.606924 11.486450 7.762236 32 H 6.751982 7.919941 7.032511 8.868974 7.123462 33 H 5.723516 7.622174 7.212802 11.277795 8.073482 34 H 2.436187 4.184682 3.169494 7.100536 3.779848 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738690 2.728249 4.582034 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777509 4.032289 2.684769 4.592373 2.151113 41 H 4.887107 7.130763 6.272197 9.761659 6.903006 42 H 7.638113 10.050431 9.625274 13.927487 10.614804 43 H 6.513100 8.771913 8.660999 13.621292 9.867021 44 H 3.381922 5.137857 5.005708 9.878822 6.125891 45 H 2.550381 3.917345 3.530027 8.124269 4.475605 46 H 2.764064 4.794659 4.184801 8.566124 5.079879 47 H 2.689894 4.481081 4.392495 9.426410 5.577317 48 H 3.434239 5.704172 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788677 2.410461 1.385673 0.000000 26 C 8.033770 9.075255 9.029450 7.920561 6.709410 27 C 8.700370 9.608570 9.363337 8.141113 7.055689 28 C 10.083182 10.991810 10.722639 9.478819 8.417628 29 C 10.843156 11.851448 11.708761 10.519762 9.377265 30 C 10.324442 11.432517 11.452551 10.358166 9.126908 31 C 8.970359 10.102090 10.183129 9.140835 7.877985 32 H 7.901998 8.349416 8.074917 7.306898 6.800054 33 H 9.095420 10.057625 10.110045 9.201445 8.145139 34 H 5.110572 6.003479 5.847818 4.729495 3.537614 35 H 6.800731 8.070151 8.398355 7.541225 6.166402 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253184 9.046733 8.670196 7.395977 6.411859 42 H 11.920645 12.917984 12.746565 11.537084 10.416438 43 H 11.053941 12.214233 12.317443 11.269097 10.005231 44 H 7.092560 8.250077 8.560369 7.781448 6.545148 45 H 5.418963 6.519371 6.815958 6.094624 4.903531 46 H 6.435291 7.421497 7.300183 6.144102 4.914714 47 H 6.773066 7.928171 8.083021 7.119444 5.808719 48 H 7.826870 8.928789 8.928319 7.816189 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632349 5.619127 6.445070 7.211809 7.222873 33 H 3.133961 3.638463 4.047257 4.051572 3.593595 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295012 8.309026 9.596138 10.023514 9.207199 37 H 8.337181 9.144807 10.514348 11.160466 10.517357 38 H 10.054496 10.633247 12.018595 12.848765 12.383752 39 H 8.143537 8.179330 9.463129 10.596758 10.577019 40 H 5.888149 6.118076 7.457762 8.466645 8.308297 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043477 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321166 3.652283 4.735103 5.441111 5.223927 47 H 4.005068 4.724223 5.637667 5.959450 5.405800 48 H 2.663181 3.187433 3.925588 4.235475 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483072 0.000000 33 H 3.099047 4.160671 0.000000 34 H 4.432177 4.992604 4.943491 0.000000 35 H 2.826885 7.117659 4.779480 3.483024 0.000000 36 H 7.847482 8.722837 8.547654 5.226740 5.203740 37 H 9.140216 8.363597 9.278198 5.640292 6.814236 38 H 11.037445 9.107742 10.902329 7.027930 8.939599 39 H 9.436743 7.356017 9.471118 5.015992 8.079455 40 H 7.118486 6.432123 7.550325 2.749115 5.623592 41 H 3.368667 5.273161 4.193629 3.168536 4.519165 42 H 3.389583 7.994739 4.818592 6.929466 6.058258 43 H 2.135477 8.013862 4.107964 6.553552 4.569801 44 H 2.800646 5.152355 2.688978 3.638212 2.564081 45 H 4.101927 4.590910 3.792123 2.551069 3.022430 46 H 4.247334 7.394409 6.229640 2.649468 3.061933 47 H 4.426932 8.580167 6.823558 3.884173 2.514478 48 H 3.065673 7.872795 5.720531 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306862 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761545 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808568 10.093136 7.332192 5.429196 42 H 11.086560 12.243680 13.920547 11.572752 9.485732 43 H 9.717747 11.163454 13.134131 11.540359 9.228548 44 H 6.028954 7.106441 9.059741 8.294972 6.099193 45 H 4.822901 5.523245 7.340162 6.664984 4.587927 46 H 5.806161 6.871094 8.446840 6.371388 4.035788 47 H 5.371788 6.958770 8.857348 7.538841 5.152516 48 H 6.700826 8.106802 9.918427 8.081790 5.696705 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976520 4.522265 0.000000 45 H 4.562972 7.192362 6.079098 1.773114 0.000000 46 H 3.491175 6.396894 6.059443 4.762527 4.399947 47 H 4.892509 6.874094 5.986096 4.910841 4.820452 48 H 3.549988 5.132956 4.547084 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916430442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1363 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1363 251. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000044 -0.000000318 -0.000000349 2 9 0.000000173 0.000000411 0.000000220 3 9 0.000000415 0.000001054 0.000000290 4 8 0.000000153 0.000000267 -0.000000095 5 7 -0.000000022 0.000000148 0.000000582 6 7 -0.000000169 0.000000040 0.000000573 7 7 0.000000035 0.000000263 0.000000897 8 7 -0.000000074 -0.000000182 -0.000000282 9 7 -0.000000385 -0.000001085 -0.000000535 10 6 -0.000000090 -0.000000006 0.000000839 11 6 -0.000000089 0.000000123 0.000000758 12 6 -0.000000014 0.000000029 0.000000272 13 6 0.000000033 0.000000303 0.000000024 14 6 0.000000093 0.000000068 -0.000000192 15 6 0.000000204 0.000000333 -0.000000365 16 6 -0.000000049 -0.000000108 -0.000000207 17 6 -0.000000164 -0.000000538 -0.000000435 18 6 -0.000000072 -0.000000468 -0.000000368 19 6 -0.000000371 -0.000000954 -0.000000522 20 6 -0.000000156 -0.000000597 -0.000000443 21 6 -0.000000276 -0.000000867 -0.000000442 22 6 -0.000000260 -0.000001025 -0.000000486 23 6 -0.000000293 -0.000000847 -0.000000475 24 6 -0.000000184 -0.000000594 -0.000000332 25 6 -0.000000183 -0.000000430 -0.000000368 26 6 0.000000175 0.000000448 0.000000186 27 6 0.000000237 0.000000663 0.000000218 28 6 0.000000294 0.000000909 0.000000325 29 6 0.000000397 0.000000973 0.000000344 30 6 0.000000268 0.000000825 0.000000363 31 6 0.000000154 0.000000588 0.000000280 32 1 -0.000000127 -0.000000003 0.000000885 33 1 0.000000036 0.000000385 0.000000777 34 1 -0.000000023 -0.000000043 0.000000118 35 1 0.000000100 0.000000183 -0.000000105 36 1 -0.000000253 -0.000000725 -0.000000492 37 1 -0.000000351 -0.000000967 -0.000000417 38 1 -0.000000418 -0.000001188 -0.000000504 39 1 -0.000000156 -0.000000474 -0.000000421 40 1 -0.000000043 -0.000000265 -0.000000371 41 1 0.000000221 0.000000600 0.000000148 42 1 0.000000421 0.000001178 0.000000428 43 1 0.000000308 0.000000875 0.000000383 44 1 -0.000000029 0.000000090 0.000000393 45 1 -0.000000060 -0.000000156 0.000000229 46 1 0.000000191 0.000000314 -0.000000437 47 1 0.000000188 0.000000251 -0.000000569 48 1 0.000000262 0.000000519 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001188 RMS 0.000000451 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 0.000000029 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= -2.09D-11 DEPred=-1.00D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00211 0.00311 0.00328 0.00399 0.00763 Eigenvalues --- 0.00959 0.00972 0.01190 0.01446 0.01654 Eigenvalues --- 0.01805 0.01901 0.02041 0.02075 0.02078 Eigenvalues --- 0.02139 0.02152 0.02174 0.02185 0.02194 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02262 0.02266 0.02286 0.02294 0.02423 Eigenvalues --- 0.02436 0.02502 0.03157 0.04625 0.04729 Eigenvalues --- 0.04909 0.05041 0.05480 0.05556 0.05595 Eigenvalues --- 0.05728 0.05901 0.06065 0.06680 0.07368 Eigenvalues --- 0.07498 0.08481 0.08851 0.09785 0.12728 Eigenvalues --- 0.15039 0.15316 0.15806 0.15910 0.15940 Eigenvalues --- 0.15969 0.16002 0.16003 0.16009 0.16022 Eigenvalues --- 0.16029 0.16051 0.16153 0.16991 0.18459 Eigenvalues --- 0.19163 0.19568 0.20918 0.21702 0.22122 Eigenvalues --- 0.22219 0.22810 0.23001 0.23467 0.23833 Eigenvalues --- 0.24102 0.24498 0.24747 0.24921 0.24994 Eigenvalues --- 0.25060 0.25310 0.25742 0.25933 0.26850 Eigenvalues --- 0.27267 0.28498 0.29468 0.30403 0.30766 Eigenvalues --- 0.32853 0.33630 0.34448 0.34483 0.34535 Eigenvalues --- 0.34621 0.34707 0.34794 0.34833 0.35345 Eigenvalues --- 0.35420 0.35461 0.35482 0.35499 0.35505 Eigenvalues --- 0.35719 0.35911 0.36006 0.36565 0.37129 Eigenvalues --- 0.39482 0.40950 0.41649 0.42117 0.42433 Eigenvalues --- 0.42925 0.44002 0.45500 0.45803 0.46640 Eigenvalues --- 0.46831 0.46963 0.47046 0.47594 0.47790 Eigenvalues --- 0.48082 0.48496 0.49549 0.51238 0.51690 Eigenvalues --- 0.52664 0.53932 0.54327 0.56500 0.59631 Eigenvalues --- 0.63882 0.67948 1.26655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.58987378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11060351D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 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0.00000 2.09598 A59 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14050 0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 -0.00000 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0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.834197D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974690 6.690761 2 9 0 -2.005713 10.809890 2.800685 3 9 0 2.376880 9.376342 -0.045207 4 8 0 1.082202 8.429157 4.468246 5 7 0 1.113726 11.197463 5.094418 6 7 0 2.110727 10.925703 5.960578 7 7 0 2.709680 12.600560 4.564306 8 7 0 -0.487485 7.381429 6.489831 9 7 0 3.762027 4.214170 11.976208 10 6 0 3.041272 11.791810 5.602532 11 6 0 1.488468 12.192831 4.270739 12 6 0 -0.111224 10.433395 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351087 8.339121 4.375555 15 6 0 -1.359640 7.114141 3.454090 16 6 0 -1.472872 7.892053 5.805473 17 6 0 -2.183146 7.278341 8.048180 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979139 4.695373 11.264641 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114192 6.366088 10.060063 22 6 0 0.815952 5.792531 10.910347 23 6 0 2.015210 5.286093 10.390444 24 6 0 2.268739 5.363327 9.014990 25 6 0 1.329046 5.936217 8.173049 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297354 1.971189 28 6 0 1.290966 9.730390 0.659122 29 6 0 0.322971 10.513903 0.051132 30 6 0 -0.795761 10.871925 0.795768 31 6 0 -0.904815 10.438426 2.106543 32 1 0 3.992241 11.844984 6.115386 33 1 0 0.847758 12.585375 3.493321 34 1 0 0.913497 7.994715 5.326202 35 1 0 -2.211900 8.970716 4.138448 36 1 0 -2.733202 7.070674 8.954774 37 1 0 -1.027602 6.774977 10.479588 38 1 0 0.624862 5.741242 11.976800 39 1 0 3.197451 4.972059 8.613624 40 1 0 1.520224 5.990339 7.107176 41 1 0 1.956270 8.687225 2.415416 42 1 0 0.444781 10.833871 -0.977527 43 1 0 -1.585664 11.482755 0.372736 44 1 0 -0.939444 11.086312 4.830998 45 1 0 -0.257529 10.108591 6.143624 46 1 0 -0.475118 6.499510 3.636288 47 1 0 -2.250847 6.507581 3.634409 48 1 0 -1.360421 7.421574 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436664 3.891314 5.597122 2.838416 0.000000 6 N 5.915077 5.190705 6.208124 3.085071 1.348369 7 N 7.622599 5.343387 5.635064 4.478674 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367284 9 N 9.343900 12.687024 13.156028 9.017598 10.155733 10 C 7.197945 5.855474 6.178419 4.053640 2.080111 11 C 6.593035 4.035205 5.229653 3.790687 1.345227 12 C 4.083235 3.012064 5.822690 2.419819 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875091 2.436718 3.842159 15 C 3.713293 3.808268 5.596804 2.953028 5.047943 16 C 1.735557 4.222137 7.159200 2.933438 4.256974 17 C 1.713547 6.327680 9.523568 4.980242 5.912157 18 C 2.541054 6.343760 8.777350 4.077289 5.328707 19 C 8.184604 11.570420 12.255074 7.983138 9.155795 20 C 3.980310 7.628430 9.477668 4.755232 6.038313 21 C 4.696554 8.719162 10.834368 6.079147 7.036163 22 C 6.070422 9.944964 11.632040 6.965871 7.945250 23 C 6.760363 10.211983 11.214444 6.769179 7.987795 24 C 6.292556 9.303418 9.909750 5.610710 7.123348 25 C 4.977692 7.983458 8.970626 4.472275 6.099594 26 C 5.258510 2.373359 3.623314 2.355569 3.015539 27 C 6.417900 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341879 4.030659 4.674993 29 C 7.831497 3.615303 2.349865 4.943025 5.150464 30 C 6.916897 2.342547 3.606890 4.793846 4.714924 31 C 5.596670 1.353438 4.065411 3.682803 3.684839 32 H 7.980652 6.930665 6.830556 4.780092 3.122100 33 H 6.782828 3.431383 5.015704 4.275464 2.135545 34 H 4.110054 4.777576 5.736062 0.976365 3.217360 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237665 10.603240 6.044148 6.836051 37 H 4.420603 8.729421 11.363490 6.582083 7.289975 38 H 6.768008 10.807970 12.681174 7.988269 8.796393 39 H 7.118213 9.743893 9.749174 5.797410 7.448649 40 H 4.920741 7.362484 7.959614 3.619896 5.597372 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865274 4.503374 2.593573 5.987103 6.119493 43 H 7.356769 2.554236 4.507039 5.763260 5.446318 44 H 4.151771 2.309873 6.139981 3.358440 2.072981 45 H 3.489195 3.837084 6.765939 2.724385 2.041279 46 H 4.206825 4.649766 5.473888 2.615518 5.169268 47 H 3.464303 4.389197 6.571546 3.936617 5.953736 48 H 4.608589 3.471784 4.877946 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426363 6.416295 0.000000 9 N 9.162929 11.241675 7.628251 0.000000 10 C 1.320702 1.357182 5.717594 9.927933 0.000000 11 C 2.201903 1.320524 5.654940 11.322648 2.084633 12 C 2.428929 3.599160 3.369685 10.039902 3.467600 13 C 3.296759 4.404940 2.968398 10.008630 4.285968 14 C 4.602919 5.889425 2.476519 10.046347 5.720083 15 C 5.731835 6.920458 3.169830 10.357017 6.772327 16 C 4.697794 6.419055 1.303868 8.888699 5.968818 17 C 6.008217 8.025157 2.305287 7.756522 7.324421 18 C 5.221105 7.349926 1.377438 6.859216 6.524974 19 C 8.228258 10.366247 6.483146 1.162239 9.078697 20 C 5.608516 7.846396 2.461030 5.390397 6.827363 21 C 6.522739 8.777598 3.730525 4.829850 7.698375 22 C 7.247489 9.497773 4.874885 3.508083 8.313621 23 C 7.172031 9.376972 5.086128 2.591339 8.142558 24 C 6.347789 8.507677 4.248051 3.509883 7.318953 25 C 5.513712 7.703418 2.867341 4.832066 6.620215 26 C 4.032521 4.368329 4.425232 11.345274 4.659877 27 C 4.408336 4.469458 5.183497 11.515521 4.782693 28 C 5.496018 5.049860 6.532815 12.830092 5.634743 29 C 6.187666 5.515366 7.205976 13.918376 6.311914 30 C 5.926705 5.429381 6.685878 13.787726 6.218842 31 C 4.917776 4.876474 5.360281 12.567063 5.442903 32 H 2.099795 2.149816 6.334941 9.624529 1.081753 33 H 3.230629 2.148021 6.151667 12.269043 3.144841 34 H 3.229006 5.002056 1.921693 8.162673 4.361389 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876780 8.915201 3.348994 7.712113 8.177481 37 H 6.891958 9.104683 4.071568 5.633662 8.093826 38 H 8.079688 10.312215 5.833897 3.489092 9.114807 39 H 6.607987 8.650371 4.888181 3.492866 7.456545 40 H 5.101097 7.181644 2.519353 5.646940 6.183413 41 H 4.195571 4.527643 4.927261 10.708769 4.579671 42 H 7.135903 6.242025 8.279488 14.920584 7.138389 43 H 6.722915 6.104812 7.446189 14.699343 6.989622 44 H 3.256576 3.959820 4.084379 10.971973 4.115712 45 H 2.511935 4.184314 2.758650 9.215208 3.742739 46 H 5.628508 6.944564 2.986745 9.629665 6.651282 47 H 6.629795 7.911759 3.467923 10.535654 7.733247 48 H 6.080014 6.931680 4.176795 11.319271 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204306 4.782154 4.813015 3.912256 4.670202 18 C 6.661861 4.379522 4.266506 3.668016 4.343729 19 C 10.360919 8.962785 8.925030 8.915562 9.256357 20 C 7.374859 5.359819 5.279502 4.930517 5.474341 21 C 8.368735 6.405260 6.525922 6.142995 6.763845 22 C 9.246649 7.484606 7.592210 7.340619 7.878809 23 C 9.242904 7.673300 7.625208 7.538689 7.927445 24 C 8.352178 6.826710 6.592809 6.594153 6.866884 25 C 7.375545 5.627580 5.337017 5.232401 5.557438 26 C 3.298165 2.514032 1.523566 2.534569 2.995632 27 C 3.710392 3.580683 2.532167 3.620003 3.662515 28 C 4.375660 4.720968 3.806714 4.767384 4.656428 29 C 4.688525 5.079993 4.350247 5.121795 5.096046 30 C 4.363246 4.392022 3.848214 4.420222 4.637411 31 C 3.672803 3.108368 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212208 6.623387 7.622730 33 H 1.081194 2.858399 3.576230 4.862503 5.899877 34 H 4.366780 2.653892 1.922023 2.480058 3.073657 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123987 5.740242 5.872316 4.948580 5.669752 37 H 8.615890 6.560176 6.818619 6.309549 7.041513 38 H 10.087229 8.347757 8.555193 8.272380 8.857747 39 H 8.597722 7.282557 6.933636 7.070186 7.209465 40 H 6.820358 5.136489 4.617549 4.606838 4.785560 41 H 3.993788 3.820294 2.723204 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060657 43 H 5.014870 5.072943 4.697424 5.095098 5.350759 44 H 2.726358 1.091399 2.187958 2.814950 4.224995 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550392 10.525408 7.367876 28 C 6.123986 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959616 12.727803 9.090936 31 C 4.526454 6.850060 6.606926 11.486449 7.762236 32 H 6.751975 7.919933 7.032497 8.868942 7.123443 33 H 5.723517 7.622187 7.212804 11.277781 8.073478 34 H 2.436185 4.184681 3.169493 7.100534 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032293 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272195 9.761656 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513101 8.771917 8.661001 13.621291 9.867023 44 H 3.381928 5.137870 5.005716 9.878823 6.125897 45 H 2.550381 3.917352 3.530032 8.124269 4.475609 46 H 2.764064 4.794656 4.184802 8.566129 5.079882 47 H 2.689893 4.481075 4.392493 9.426414 5.577317 48 H 3.434239 5.704169 5.400073 10.234687 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033778 9.075261 9.029448 7.920553 6.709401 27 C 8.700376 9.608574 9.363335 8.141103 7.055678 28 C 10.083188 10.991815 10.722637 9.478809 8.417618 29 C 10.843163 11.851453 11.708760 10.519753 9.377256 30 C 10.324450 11.432523 11.452550 10.358158 9.126900 31 C 8.970368 10.102097 10.183129 9.140828 7.877977 32 H 7.901998 8.349410 8.074889 7.306849 6.800008 33 H 9.095437 10.057635 10.110034 9.201413 8.145109 34 H 5.110578 6.003483 5.847816 4.729487 3.537603 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928705 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253188 9.046737 8.670193 7.395966 6.411848 42 H 11.920651 12.917989 12.746563 11.537074 10.416429 43 H 11.053950 12.214240 12.317442 11.269090 10.005224 44 H 7.092578 8.250092 8.560372 7.781439 6.545138 45 H 5.418981 6.519385 6.815960 6.094613 4.903518 46 H 6.435290 7.421497 7.300188 6.144111 4.914724 47 H 6.773060 7.928167 8.083025 7.119454 5.808730 48 H 7.826870 8.928789 8.928322 7.816195 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632361 5.619145 6.445092 7.211831 7.222891 33 H 3.133943 3.638434 4.047228 4.051551 3.593586 34 H 3.193906 3.608862 4.993664 5.875491 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023516 9.207202 37 H 8.337195 9.144820 10.514361 11.160480 10.517372 38 H 10.054506 10.633255 12.018604 12.848774 12.383762 39 H 8.143522 8.179313 9.463113 10.596742 10.577005 40 H 5.888131 6.118057 7.457744 8.466629 8.308281 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976793 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652279 4.735098 5.441106 5.223924 47 H 4.005067 4.724221 5.637665 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235472 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483085 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992599 4.943474 0.000000 35 H 2.826886 7.117659 4.779483 3.483022 0.000000 36 H 7.847485 8.722829 8.547671 5.226739 5.203740 37 H 9.140231 8.363615 9.278235 5.640303 6.814242 38 H 11.037456 9.107749 10.902351 7.027938 8.939602 39 H 9.436730 7.355949 9.471069 5.015979 8.079452 40 H 7.118471 6.432059 7.550275 2.749092 5.623588 41 H 3.368667 5.273178 4.193597 3.168536 4.519165 42 H 3.389583 7.994764 4.818572 6.929466 6.058259 43 H 2.135477 8.013879 4.107963 6.553552 4.569803 44 H 2.800645 5.152354 2.688989 3.638212 2.564083 45 H 4.101926 4.590905 3.792128 2.551069 3.022426 46 H 4.247331 7.394411 6.229622 2.649472 3.061933 47 H 4.426932 8.580167 6.823550 3.884174 2.514479 48 H 3.065671 7.872802 5.720517 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306852 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761552 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808579 10.093143 7.332174 5.429175 42 H 11.086561 12.243693 13.920557 11.572736 9.485716 43 H 9.717751 11.163470 13.134142 11.540346 9.228534 44 H 6.028967 7.106473 9.059763 8.294953 6.099171 45 H 4.822909 5.523276 7.340183 6.664964 4.587900 46 H 5.806158 6.871090 8.446838 6.371401 4.035803 47 H 5.371780 6.958757 8.857340 7.538857 5.152535 48 H 6.700822 8.106800 9.918426 8.081799 5.696715 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976518 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491171 6.396889 6.059440 4.762529 4.399948 47 H 4.892507 6.874093 5.986095 4.910844 4.820451 48 H 3.549988 5.132954 4.547081 4.414828 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918535519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000012 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3589 1034. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000031 -0.000000332 -0.000000272 2 9 0.000000119 0.000000417 0.000000251 3 9 0.000000361 0.000001075 0.000000331 4 8 0.000000094 0.000000190 -0.000000052 5 7 -0.000000163 0.000000025 0.000000389 6 7 -0.000000016 -0.000000053 0.000000819 7 7 -0.000000226 0.000000136 0.000000975 8 7 0.000000046 -0.000000224 -0.000000329 9 7 -0.000000366 -0.000001094 -0.000000511 10 6 -0.000000045 0.000000076 0.000000599 11 6 0.000000147 0.000000466 0.000000809 12 6 0.000000012 -0.000000012 0.000000267 13 6 0.000000138 0.000000224 0.000000167 14 6 0.000000125 0.000000097 -0.000000165 15 6 0.000000172 0.000000318 -0.000000367 16 6 -0.000000130 -0.000000089 -0.000000320 17 6 -0.000000183 -0.000000509 -0.000000494 18 6 -0.000000254 -0.000000485 -0.000000164 19 6 -0.000000418 -0.000000940 -0.000000593 20 6 -0.000000186 -0.000000575 -0.000000388 21 6 -0.000000293 -0.000000835 -0.000000424 22 6 -0.000000266 -0.000000996 -0.000000501 23 6 -0.000000264 -0.000000866 -0.000000386 24 6 -0.000000223 -0.000000591 -0.000000405 25 6 -0.000000073 -0.000000516 -0.000000387 26 6 0.000000184 0.000000505 0.000000186 27 6 0.000000301 0.000000633 0.000000177 28 6 0.000000330 0.000000915 0.000000233 29 6 0.000000365 0.000000985 0.000000384 30 6 0.000000316 0.000000802 0.000000343 31 6 0.000000144 0.000000626 0.000000173 32 1 -0.000000170 -0.000000036 0.000000883 33 1 0.000000031 0.000000361 0.000000806 34 1 0.000000007 0.000000024 0.000000010 35 1 0.000000082 0.000000188 -0.000000119 36 1 -0.000000189 -0.000000735 -0.000000508 37 1 -0.000000327 -0.000000928 -0.000000426 38 1 -0.000000418 -0.000001160 -0.000000491 39 1 -0.000000151 -0.000000506 -0.000000433 40 1 -0.000000062 -0.000000275 -0.000000400 41 1 0.000000221 0.000000604 0.000000174 42 1 0.000000429 0.000001169 0.000000444 43 1 0.000000302 0.000000867 0.000000403 44 1 -0.000000030 0.000000090 0.000000344 45 1 -0.000000126 -0.000000127 0.000000302 46 1 0.000000214 0.000000316 -0.000000426 47 1 0.000000200 0.000000264 -0.000000566 48 1 0.000000270 0.000000515 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001169 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000039 Search for a local minimum. Step number 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= 2.27D-11 DEPred=-6.83D-12 R=-3.33D+00 Trust test=-3.33D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00214 0.00302 0.00330 0.00421 0.00775 Eigenvalues --- 0.00962 0.00980 0.01173 0.01443 0.01653 Eigenvalues --- 0.01805 0.01901 0.02040 0.02074 0.02078 Eigenvalues --- 0.02139 0.02153 0.02174 0.02185 0.02194 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02263 0.02267 0.02284 0.02293 0.02422 Eigenvalues --- 0.02444 0.02501 0.03159 0.04626 0.04722 Eigenvalues --- 0.04904 0.05041 0.05481 0.05563 0.05594 Eigenvalues --- 0.05765 0.05985 0.06062 0.06684 0.07387 Eigenvalues --- 0.07466 0.08478 0.08830 0.09788 0.12713 Eigenvalues --- 0.15040 0.15312 0.15823 0.15908 0.15929 Eigenvalues --- 0.15968 0.16002 0.16002 0.16009 0.16023 Eigenvalues --- 0.16031 0.16050 0.16150 0.16980 0.18544 Eigenvalues --- 0.19047 0.19543 0.20843 0.21734 0.22117 Eigenvalues --- 0.22297 0.22837 0.23000 0.23468 0.23831 Eigenvalues --- 0.24102 0.24508 0.24736 0.24919 0.24995 Eigenvalues --- 0.25062 0.25304 0.25733 0.25918 0.26846 Eigenvalues --- 0.27246 0.28521 0.29470 0.30399 0.30735 Eigenvalues --- 0.32846 0.33649 0.34450 0.34489 0.34534 Eigenvalues --- 0.34618 0.34710 0.34798 0.34829 0.35346 Eigenvalues --- 0.35420 0.35461 0.35481 0.35501 0.35505 Eigenvalues --- 0.35721 0.35910 0.36007 0.36577 0.37122 Eigenvalues --- 0.39490 0.40923 0.41631 0.42072 0.42445 Eigenvalues --- 0.42861 0.43997 0.45468 0.45782 0.46659 Eigenvalues --- 0.46835 0.46980 0.47017 0.47599 0.47773 Eigenvalues --- 0.48083 0.48500 0.49424 0.51152 0.51636 Eigenvalues --- 0.52740 0.53940 0.54334 0.56526 0.59618 Eigenvalues --- 0.63758 0.67937 1.26633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.63958120D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14253049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 -0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11770 D3 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11195 -0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 -0.00000 -0.00000 -3.10671 D13 0.04431 0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57247 0.00000 0.00000 0.00001 0.00001 -1.57246 D15 2.56492 0.00000 0.00000 0.00002 0.00002 2.56493 D16 0.52384 0.00000 0.00000 0.00002 0.00002 0.52386 D17 1.52623 0.00000 0.00000 0.00002 0.00002 1.52625 D18 -0.61957 0.00000 0.00000 0.00002 0.00002 -0.61955 D19 -2.66065 0.00000 0.00000 0.00002 0.00002 -2.66062 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 0.00000 0.00000 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0.00000 3.14116 D85 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 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3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.623757D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963369 7.974695 6.690761 2 9 0 -2.005712 10.809884 2.800685 3 9 0 2.376888 9.376353 -0.045203 4 8 0 1.082206 8.429154 4.468246 5 7 0 1.113721 11.197467 5.094416 6 7 0 2.110734 10.925703 5.960561 7 7 0 2.709655 12.600587 4.564307 8 7 0 -0.487483 7.381422 6.489830 9 7 0 3.762019 4.214155 11.976209 10 6 0 3.041267 11.791824 5.602516 11 6 0 1.488443 12.192851 4.270748 12 6 0 -0.111224 10.433390 5.111897 13 6 0 -0.056024 9.193825 4.178893 14 6 0 -1.351083 8.339115 4.375553 15 6 0 -1.359631 7.114135 3.454089 16 6 0 -1.472869 7.892048 5.805471 17 6 0 -2.183143 7.278347 8.048181 18 6 0 -0.863337 7.033939 7.768628 19 6 0 2.979131 4.695362 11.264642 20 6 0 0.124099 6.441113 8.680367 21 6 0 -0.114180 6.366115 10.060067 22 6 0 0.815963 5.792555 10.910352 23 6 0 2.015206 5.286085 10.390445 24 6 0 2.268722 5.363290 9.014987 25 6 0 1.329032 5.936183 8.173045 26 6 0 0.063087 9.648903 2.729765 27 6 0 1.179776 9.297358 1.971191 28 6 0 1.290972 9.730397 0.659125 29 6 0 0.322976 10.513907 0.051135 30 6 0 -0.795758 10.871925 0.795770 31 6 0 -0.904812 10.438424 2.106544 32 1 0 3.992242 11.844999 6.115360 33 1 0 0.847720 12.585401 3.493343 34 1 0 0.913502 7.994712 5.326201 35 1 0 -2.211897 8.970708 4.138443 36 1 0 -2.733198 7.070684 8.954777 37 1 0 -1.027577 6.775030 10.479594 38 1 0 0.624882 5.741289 11.976808 39 1 0 3.197423 4.971998 8.613618 40 1 0 1.520199 5.990285 7.107170 41 1 0 1.956278 8.687230 2.415418 42 1 0 0.444786 10.833878 -0.977523 43 1 0 -1.585662 11.482754 0.372738 44 1 0 -0.939448 11.086303 4.831003 45 1 0 -0.257526 10.108585 6.143627 46 1 0 -0.475108 6.499505 3.636290 47 1 0 -2.250837 6.507573 3.634405 48 1 0 -1.360408 7.421566 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907963 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436657 3.891308 5.597118 2.838421 0.000000 6 N 5.915079 5.190699 6.208101 3.085065 1.348369 7 N 7.622590 5.343375 5.635068 4.478690 2.190152 8 N 2.553891 5.260148 7.408847 2.765587 4.367291 9 N 9.343899 12.687024 13.156033 9.017601 10.155747 10 C 7.197944 5.855464 6.178400 4.053644 2.080111 11 C 6.593022 4.035195 5.229668 3.790705 1.345227 12 C 4.083225 3.012064 5.822689 2.419819 1.443817 13 C 4.030932 2.883121 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713299 3.808270 5.596807 2.953025 5.047944 16 C 1.735558 4.222135 7.159202 2.933439 4.256975 17 C 1.713547 6.327674 9.523570 4.980241 5.912152 18 C 2.541053 6.343756 8.777352 4.077290 5.328709 19 C 8.184603 11.570419 12.255078 7.983140 9.155808 20 C 3.980310 7.628428 9.477671 4.755233 6.038319 21 C 4.696555 8.719151 10.834363 6.079139 7.036148 22 C 6.070423 9.944955 11.632036 6.965865 7.945240 23 C 6.760362 10.211983 11.214448 6.769181 7.987805 24 C 6.292554 9.303425 9.909763 5.610722 7.123379 25 C 4.977690 7.983466 8.970639 4.472289 6.099624 26 C 5.258507 2.373360 3.623314 2.355569 3.015535 27 C 6.417899 3.622586 2.346308 2.645483 3.656406 28 C 7.586998 4.076726 1.341878 4.030659 4.674988 29 C 7.831494 3.615303 2.349865 4.943025 5.150458 30 C 6.916893 2.342547 3.606890 4.793846 4.714917 31 C 5.596666 1.353438 4.065411 3.682803 3.684833 32 H 7.980656 6.930655 6.830528 4.780092 3.122100 33 H 6.782809 3.431371 5.015741 4.275489 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217367 35 H 2.840964 2.283567 6.222892 3.354573 4.114859 36 H 2.448669 7.237658 10.603241 6.044147 6.836045 37 H 4.420604 8.729401 11.363477 6.582068 7.289941 38 H 6.768009 10.807956 12.681165 7.988258 8.796372 39 H 7.118211 9.743907 9.749195 5.797429 7.448695 40 H 4.920738 7.362499 7.959636 3.619923 5.597423 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865271 4.503374 2.593573 5.987103 6.119487 43 H 7.356763 2.554236 4.507039 5.763260 5.446310 44 H 4.151754 2.309873 6.139983 3.358440 2.072980 45 H 3.489188 3.837087 6.765937 2.724384 2.041280 46 H 4.206830 4.649769 5.473894 2.615516 5.169269 47 H 3.464312 4.389197 6.571548 3.936615 5.953736 48 H 4.608595 3.471788 4.877947 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426373 6.416308 0.000000 9 N 9.162949 11.241708 7.628250 0.000000 10 C 1.320702 1.357182 5.717608 9.927965 0.000000 11 C 2.201904 1.320524 5.654950 11.322670 2.084632 12 C 2.428930 3.599160 3.369685 10.039904 3.467600 13 C 3.296753 4.404946 2.968398 10.008631 4.285967 14 C 4.602919 5.889428 2.476519 10.046346 5.720085 15 C 5.731831 6.920464 3.169827 10.357012 6.772327 16 C 4.697800 6.419060 1.303868 8.888698 5.968824 17 C 6.008223 8.025154 2.305287 7.756521 7.324426 18 C 5.221114 7.349933 1.377438 6.859215 6.524986 19 C 8.228277 10.366277 6.483145 1.162239 9.078728 20 C 5.608530 7.846411 2.461030 5.390396 6.827381 21 C 6.522732 8.777588 3.730522 4.829850 7.698371 22 C 7.247487 9.497771 4.874883 3.508082 8.313623 23 C 7.172049 9.376998 5.086127 2.591339 8.142586 24 C 6.347828 8.507728 4.248052 3.509883 7.319004 25 C 5.513751 7.703466 2.867343 4.832066 6.620264 26 C 4.032507 4.368329 4.425232 11.345276 4.659867 27 C 4.408317 4.469463 5.183499 11.515525 4.782680 28 C 5.495997 5.049861 6.532817 12.830096 5.634725 29 C 6.187647 5.515359 7.205977 13.918379 6.311895 30 C 5.926690 5.429370 6.685878 13.787728 6.218825 31 C 4.917764 4.876465 5.360281 12.567065 5.442890 32 H 2.099795 2.149816 6.334957 9.624569 1.081753 33 H 3.230629 2.148021 6.151674 12.269063 3.144841 34 H 3.229007 5.002073 1.921696 8.162674 4.361398 35 H 5.082052 6.130175 3.320911 10.942715 6.139864 36 H 6.876786 8.915195 3.348994 7.712110 8.177485 37 H 6.891933 9.104649 4.071564 5.633663 8.093800 38 H 8.079674 10.312197 5.833894 3.489092 9.114794 39 H 6.608041 8.650446 4.888183 3.492865 7.456618 40 H 5.101156 7.181716 2.519357 5.646940 6.183485 41 H 4.195552 4.527655 4.927264 10.708773 4.579661 42 H 7.135883 6.242017 8.279489 14.920587 7.138368 43 H 6.722902 6.104796 7.446188 14.699345 6.989604 44 H 3.256579 3.959815 4.084375 10.971972 4.115712 45 H 2.511941 4.184314 2.758650 9.215207 3.742743 46 H 5.628502 6.944575 2.986741 9.629658 6.651283 47 H 6.629794 7.911764 3.467921 10.535648 7.733248 48 H 6.080005 6.931683 4.176793 11.319265 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374607 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879781 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965390 2.519489 1.503118 2.479308 17 C 7.204298 4.782146 4.813012 3.912257 4.670206 18 C 6.661863 4.379517 4.266505 3.668016 4.343730 19 C 10.360939 8.962786 8.925031 8.915561 9.256352 20 C 7.374867 5.359816 5.279501 4.930516 5.474339 21 C 8.368720 6.405242 6.525912 6.142992 6.763847 22 C 9.246641 7.484591 7.592202 7.340616 7.878809 23 C 9.242921 7.673300 7.625208 7.538688 7.927441 24 C 8.352218 6.826725 6.592818 6.594154 6.866876 25 C 7.375583 5.627596 5.337027 5.232403 5.557430 26 C 3.298172 2.514032 1.523567 2.534569 2.995634 27 C 3.710407 3.580682 2.532167 3.620004 3.662518 28 C 4.375671 4.720967 3.806715 4.767385 4.656431 29 C 4.688529 5.079993 4.350247 5.121796 5.096049 30 C 4.363243 4.392022 3.848214 4.420222 4.637413 31 C 3.672800 3.108368 2.562050 3.123245 3.615749 32 H 3.129313 4.453988 5.212205 6.623388 7.622728 33 H 1.081194 2.858398 3.576244 4.862507 5.899889 34 H 4.366797 2.653892 1.922023 2.480058 3.073655 35 H 4.908383 2.738590 2.167764 1.093678 2.154428 36 H 8.123976 5.740233 5.872313 4.948581 5.669757 37 H 8.615852 6.560143 6.818601 6.309543 7.041518 38 H 10.087207 8.347734 8.555180 8.272376 8.857750 39 H 8.597782 7.282582 6.933652 7.070189 7.209454 40 H 6.820420 5.136520 4.617570 4.606841 4.785546 41 H 3.993807 3.820293 2.723205 3.860304 3.814278 42 H 5.520904 6.127853 5.434079 6.172877 6.060660 43 H 5.014862 5.072943 4.697425 5.095098 5.350761 44 H 2.726351 1.091399 2.187957 2.814946 4.224993 45 H 3.301553 1.091499 2.176595 2.730014 4.173126 46 H 6.055762 4.217260 2.780182 2.167488 1.092404 47 H 6.834437 4.708818 3.511356 2.171037 1.093014 48 H 5.861772 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026625 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752082 10.290044 6.760421 27 C 4.869612 7.232941 6.550394 10.525411 7.367878 28 C 6.123987 8.525267 7.902972 11.860794 8.747645 29 C 6.573552 8.983443 8.548522 12.909429 9.544153 30 C 5.868156 8.211950 7.959615 12.727804 9.090935 31 C 4.526453 6.850057 6.606924 11.486450 7.762235 32 H 6.751984 7.919943 7.032514 8.868980 7.123466 33 H 5.723515 7.622172 7.212802 11.277797 8.073482 34 H 2.436187 4.184683 3.169494 7.100536 3.779848 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603661 2.938675 37 H 4.826328 2.738691 2.728249 4.582034 2.162193 38 H 6.863798 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032288 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761660 6.903007 42 H 7.638113 10.050431 9.625274 13.927487 10.614804 43 H 6.513100 8.771913 8.660998 13.621292 9.867021 44 H 3.381921 5.137854 5.005706 9.878821 6.125890 45 H 2.550381 3.917343 3.530026 8.124268 4.475604 46 H 2.764064 4.794660 4.184801 8.566122 5.079879 47 H 2.689894 4.481082 4.392495 9.426409 5.577317 48 H 3.434239 5.704173 5.400073 10.234681 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033769 9.075254 9.029450 7.920563 6.709411 27 C 8.700369 9.608569 9.363338 8.141115 7.055690 28 C 10.083181 10.991810 10.722640 9.478821 8.417630 29 C 10.843155 11.851447 11.708762 10.519764 9.377267 30 C 10.324441 11.432516 11.452551 10.358167 9.126909 31 C 8.970358 10.102089 10.183129 9.140836 7.877986 32 H 7.901998 8.349418 8.074923 7.306908 6.800063 33 H 9.095418 10.057623 10.110047 9.201450 8.145144 34 H 5.110572 6.003478 5.847818 4.729497 3.537616 35 H 6.800731 8.070151 8.398355 7.541226 6.166403 36 H 2.928710 4.249051 5.271933 5.285643 4.289511 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253183 9.046732 8.670197 7.395979 6.411862 42 H 11.920644 12.917983 12.746565 11.537085 10.416439 43 H 11.053940 12.214232 12.317443 11.269098 10.005232 44 H 7.092556 8.250074 8.560368 7.781450 6.545149 45 H 5.418960 6.519368 6.815957 6.094625 4.903533 46 H 6.435291 7.421497 7.300182 6.144101 4.914713 47 H 6.773067 7.928172 8.083021 7.119442 5.808717 48 H 7.826871 8.928789 8.928318 7.816188 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632347 5.619125 6.445067 7.211806 7.222870 33 H 3.133962 3.638466 4.047260 4.051573 3.593594 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295012 8.309026 9.596138 10.023514 9.207199 37 H 8.337178 9.144805 10.514346 11.160464 10.517354 38 H 10.054494 10.633245 12.018594 12.848763 12.383750 39 H 8.143539 8.179333 9.463132 10.596760 10.577022 40 H 5.888152 6.118080 7.457765 8.466648 8.308299 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976795 4.043477 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321167 3.652284 4.735104 5.441112 5.223928 47 H 4.005068 4.724223 5.637667 5.959451 5.405800 48 H 2.663182 3.187433 3.925588 4.235475 3.849019 31 32 33 34 35 31 C 0.000000 32 H 6.483069 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432177 4.992606 4.943493 0.000000 35 H 2.826885 7.117660 4.779479 3.483024 0.000000 36 H 7.847481 8.722839 8.547651 5.226740 5.203740 37 H 9.140213 8.363594 9.278192 5.640290 6.814236 38 H 11.037443 9.107742 10.902325 7.027929 8.939598 39 H 9.436745 7.356030 9.471126 5.015995 8.079456 40 H 7.118489 6.432135 7.550333 2.749119 5.623592 41 H 3.368667 5.273160 4.193633 3.168536 4.519165 42 H 3.389583 7.994735 4.818593 6.929466 6.058257 43 H 2.135477 8.013858 4.107962 6.553552 4.569801 44 H 2.800646 5.152355 2.688977 3.638212 2.564080 45 H 4.101927 4.590910 3.792122 2.551068 3.022431 46 H 4.247335 7.394410 6.229641 2.649468 3.061933 47 H 4.426933 8.580167 6.823558 3.884172 2.514478 48 H 3.065674 7.872794 5.720532 3.745641 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306864 0.000000 38 H 4.709211 2.457822 0.000000 39 H 6.300249 4.958166 4.303582 0.000000 40 H 4.761544 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808566 10.093134 7.332195 5.429200 42 H 11.086559 12.243677 13.920546 11.572754 9.485735 43 H 9.717746 11.163452 13.134129 11.540361 9.228551 44 H 6.028951 7.106436 9.059737 8.294975 6.099197 45 H 4.822900 5.523240 7.340158 6.664987 4.587931 46 H 5.806162 6.871095 8.446840 6.371386 4.035785 47 H 5.371789 6.958772 8.857349 7.538838 5.152513 48 H 6.700827 8.106803 9.918427 8.081788 5.696704 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976521 4.522266 0.000000 45 H 4.562972 7.192362 6.079098 1.773114 0.000000 46 H 3.491175 6.396895 6.059444 4.762527 4.399947 47 H 4.892509 6.874095 5.986096 4.910840 4.820452 48 H 3.549987 5.132957 4.547085 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916232830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2426 565. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000059 -0.000000313 -0.000000340 2 9 0.000000176 0.000000413 0.000000216 3 9 0.000000421 0.000001054 0.000000282 4 8 0.000000158 0.000000273 -0.000000118 5 7 -0.000000017 0.000000118 0.000000606 6 7 -0.000000192 0.000000095 0.000000551 7 7 0.000000091 0.000000290 0.000000896 8 7 -0.000000102 -0.000000166 -0.000000303 9 7 -0.000000400 -0.000001075 -0.000000547 10 6 -0.000000102 -0.000000055 0.000000851 11 6 -0.000000147 0.000000085 0.000000781 12 6 0.000000027 0.000000036 0.000000268 13 6 0.000000025 0.000000343 0.000000016 14 6 0.000000096 0.000000052 -0.000000191 15 6 0.000000201 0.000000331 -0.000000362 16 6 -0.000000015 -0.000000138 -0.000000166 17 6 -0.000000165 -0.000000532 -0.000000449 18 6 -0.000000050 -0.000000473 -0.000000380 19 6 -0.000000298 -0.000000999 -0.000000460 20 6 -0.000000158 -0.000000592 -0.000000447 21 6 -0.000000300 -0.000000856 -0.000000456 22 6 -0.000000300 -0.000001006 -0.000000477 23 6 -0.000000290 -0.000000850 -0.000000458 24 6 -0.000000192 -0.000000580 -0.000000396 25 6 -0.000000187 -0.000000423 -0.000000394 26 6 0.000000187 0.000000440 0.000000169 27 6 0.000000218 0.000000666 0.000000234 28 6 0.000000286 0.000000905 0.000000336 29 6 0.000000407 0.000000973 0.000000335 30 6 0.000000258 0.000000826 0.000000374 31 6 0.000000164 0.000000573 0.000000285 32 1 -0.000000121 0.000000002 0.000000885 33 1 0.000000027 0.000000399 0.000000759 34 1 -0.000000030 -0.000000056 0.000000146 35 1 0.000000106 0.000000183 -0.000000106 36 1 -0.000000256 -0.000000730 -0.000000479 37 1 -0.000000351 -0.000000970 -0.000000420 38 1 -0.000000423 -0.000001191 -0.000000491 39 1 -0.000000144 -0.000000475 -0.000000425 40 1 -0.000000046 -0.000000264 -0.000000357 41 1 0.000000216 0.000000605 0.000000147 42 1 0.000000422 0.000001179 0.000000423 43 1 0.000000303 0.000000878 0.000000379 44 1 -0.000000025 0.000000088 0.000000395 45 1 -0.000000057 -0.000000146 0.000000215 46 1 0.000000187 0.000000319 -0.000000438 47 1 0.000000189 0.000000249 -0.000000573 48 1 0.000000263 0.000000517 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001191 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000034 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= -4.09D-12 DEPred=-9.62D-12 R= 4.25D-01 Trust test= 4.25D-01 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00210 0.00312 0.00330 0.00399 0.00766 Eigenvalues --- 0.00959 0.00974 0.01180 0.01449 0.01653 Eigenvalues --- 0.01805 0.01901 0.02040 0.02075 0.02078 Eigenvalues --- 0.02139 0.02152 0.02174 0.02185 0.02194 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02262 0.02267 0.02286 0.02294 0.02423 Eigenvalues --- 0.02440 0.02502 0.03158 0.04623 0.04731 Eigenvalues --- 0.04911 0.05039 0.05485 0.05556 0.05596 Eigenvalues --- 0.05711 0.05909 0.06068 0.06677 0.07365 Eigenvalues --- 0.07496 0.08484 0.08846 0.09788 0.12727 Eigenvalues --- 0.15055 0.15335 0.15781 0.15914 0.15938 Eigenvalues --- 0.15969 0.16002 0.16002 0.16009 0.16024 Eigenvalues --- 0.16030 0.16051 0.16155 0.16997 0.18508 Eigenvalues --- 0.19190 0.19552 0.20916 0.21730 0.22123 Eigenvalues --- 0.22229 0.22810 0.23003 0.23468 0.23836 Eigenvalues --- 0.24103 0.24512 0.24746 0.24920 0.25004 Eigenvalues --- 0.25061 0.25318 0.25739 0.25938 0.26864 Eigenvalues --- 0.27266 0.28514 0.29471 0.30411 0.30758 Eigenvalues --- 0.32829 0.33643 0.34451 0.34485 0.34535 Eigenvalues --- 0.34630 0.34709 0.34801 0.34849 0.35346 Eigenvalues --- 0.35420 0.35460 0.35479 0.35501 0.35506 Eigenvalues --- 0.35721 0.35911 0.36007 0.36601 0.37091 Eigenvalues --- 0.39474 0.40864 0.41641 0.42082 0.42449 Eigenvalues --- 0.42918 0.44017 0.45495 0.45882 0.46637 Eigenvalues --- 0.46855 0.46961 0.47030 0.47602 0.47795 Eigenvalues --- 0.48084 0.48514 0.49539 0.51332 0.51694 Eigenvalues --- 0.52707 0.53931 0.54324 0.56525 0.59645 Eigenvalues --- 0.63806 0.67956 1.26617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.11215193D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10032727D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -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=-8.752935D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974691 6.690762 2 9 0 -2.005713 10.809889 2.800684 3 9 0 2.376880 9.376342 -0.045206 4 8 0 1.082202 8.429157 4.468246 5 7 0 1.113726 11.197463 5.094418 6 7 0 2.110726 10.925704 5.960579 7 7 0 2.709679 12.600561 4.564307 8 7 0 -0.487485 7.381429 6.489831 9 7 0 3.762027 4.214169 11.976207 10 6 0 3.041271 11.791811 5.602533 11 6 0 1.488467 12.192831 4.270739 12 6 0 -0.111225 10.433395 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351087 8.339120 4.375555 15 6 0 -1.359640 7.114141 3.454090 16 6 0 -1.472872 7.892053 5.805473 17 6 0 -2.183146 7.278342 8.048181 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979138 4.695373 11.264640 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114192 6.366090 10.060063 22 6 0 0.815953 5.792532 10.910347 23 6 0 2.015210 5.286092 10.390444 24 6 0 2.268739 5.363325 9.014990 25 6 0 1.329046 5.936215 8.173048 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297354 1.971189 28 6 0 1.290966 9.730391 0.659122 29 6 0 0.322971 10.513903 0.051132 30 6 0 -0.795761 10.871925 0.795767 31 6 0 -0.904815 10.438426 2.106543 32 1 0 3.992240 11.844986 6.115387 33 1 0 0.847757 12.585375 3.493320 34 1 0 0.913497 7.994715 5.326202 35 1 0 -2.211900 8.970715 4.138448 36 1 0 -2.733202 7.070676 8.954775 37 1 0 -1.027601 6.774979 10.479588 38 1 0 0.624863 5.741244 11.976800 39 1 0 3.197450 4.972056 8.613623 40 1 0 1.520223 5.990337 7.107176 41 1 0 1.956271 8.687225 2.415416 42 1 0 0.444781 10.833871 -0.977527 43 1 0 -1.585663 11.482755 0.372736 44 1 0 -0.939444 11.086312 4.830999 45 1 0 -0.257529 10.108590 6.143624 46 1 0 -0.475118 6.499510 3.636288 47 1 0 -2.250846 6.507580 3.634409 48 1 0 -1.360420 7.421573 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436663 3.891314 5.597122 2.838416 0.000000 6 N 5.915076 5.190705 6.208125 3.085071 1.348369 7 N 7.622598 5.343387 5.635064 4.478673 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367284 9 N 9.343900 12.687024 13.156027 9.017598 10.155734 10 C 7.197944 5.855474 6.178419 4.053640 2.080111 11 C 6.593034 4.035205 5.229653 3.790686 1.345227 12 C 4.083233 3.012064 5.822690 2.419818 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875091 2.436718 3.842159 15 C 3.713293 3.808268 5.596804 2.953028 5.047943 16 C 1.735557 4.222137 7.159200 2.933438 4.256973 17 C 1.713547 6.327679 9.523568 4.980241 5.912156 18 C 2.541054 6.343759 8.777350 4.077289 5.328707 19 C 8.184604 11.570420 12.255073 7.983138 9.155796 20 C 3.980310 7.628430 9.477668 4.755232 6.038314 21 C 4.696554 8.719162 10.834368 6.079147 7.036163 22 C 6.070422 9.944964 11.632040 6.965870 7.945249 23 C 6.760363 10.211983 11.214443 6.769179 7.987795 24 C 6.292556 9.303418 9.909750 5.610711 7.123349 25 C 4.977692 7.983459 8.970627 4.472276 6.099595 26 C 5.258510 2.373359 3.623314 2.355569 3.015539 27 C 6.417899 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341879 4.030659 4.674993 29 C 7.831496 3.615303 2.349865 4.943025 5.150464 30 C 6.916897 2.342547 3.606890 4.793846 4.714924 31 C 5.596670 1.353438 4.065411 3.682803 3.684839 32 H 7.980651 6.930665 6.830556 4.780092 3.122100 33 H 6.782827 3.431382 5.015703 4.275464 2.135545 34 H 4.110054 4.777576 5.736062 0.976365 3.217361 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237664 10.603239 6.044147 6.836050 37 H 4.420603 8.729420 11.363489 6.582083 7.289973 38 H 6.768008 10.807969 12.681173 7.988268 8.796392 39 H 7.118213 9.743893 9.749174 5.797411 7.448651 40 H 4.920741 7.362484 7.959614 3.619897 5.597374 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865274 4.503374 2.593573 5.987103 6.119493 43 H 7.356768 2.554236 4.507039 5.763260 5.446317 44 H 4.151769 2.309873 6.139982 3.358440 2.072981 45 H 3.489194 3.837084 6.765939 2.724384 2.041279 46 H 4.206826 4.649766 5.473888 2.615518 5.169268 47 H 3.464304 4.389197 6.571546 3.936617 5.953736 48 H 4.608590 3.471784 4.877946 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426363 6.416295 0.000000 9 N 9.162930 11.241676 7.628251 0.000000 10 C 1.320702 1.357182 5.717595 9.927934 0.000000 11 C 2.201903 1.320524 5.654941 11.322649 2.084633 12 C 2.428929 3.599160 3.369685 10.039903 3.467600 13 C 3.296759 4.404941 2.968398 10.008630 4.285968 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731835 6.920458 3.169830 10.357017 6.772328 16 C 4.697794 6.419055 1.303868 8.888699 5.968818 17 C 6.008216 8.025156 2.305287 7.756522 7.324420 18 C 5.221105 7.349926 1.377438 6.859216 6.524974 19 C 8.228258 10.366247 6.483145 1.162239 9.078698 20 C 5.608517 7.846396 2.461030 5.390397 6.827363 21 C 6.522738 8.777597 3.730525 4.829849 7.698375 22 C 7.247489 9.497773 4.874885 3.508082 8.313620 23 C 7.172032 9.376972 5.086128 2.591339 8.142559 24 C 6.347791 8.507678 4.248051 3.509883 7.318955 25 C 5.513714 7.703419 2.867341 4.832066 6.620217 26 C 4.032521 4.368329 4.425232 11.345274 4.659877 27 C 4.408337 4.469458 5.183497 11.515521 4.782694 28 C 5.496019 5.049860 6.532815 12.830092 5.634743 29 C 6.187666 5.515366 7.205976 13.918376 6.311914 30 C 5.926705 5.429381 6.685878 13.787726 6.218842 31 C 4.917776 4.876473 5.360282 12.567063 5.442903 32 H 2.099795 2.149816 6.334942 9.624530 1.081753 33 H 3.230629 2.148021 6.151667 12.269044 3.144841 34 H 3.229006 5.002056 1.921693 8.162673 4.361389 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876778 8.915199 3.348994 7.712113 8.177480 37 H 6.891956 9.104681 4.071568 5.633662 8.093824 38 H 8.079686 10.312214 5.833897 3.489092 9.114805 39 H 6.607990 8.650374 4.888181 3.492866 7.456548 40 H 5.101100 7.181647 2.519353 5.646940 6.183416 41 H 4.195572 4.527643 4.927261 10.708769 4.579672 42 H 7.135903 6.242025 8.279488 14.920584 7.138389 43 H 6.722915 6.104811 7.446189 14.699343 6.989622 44 H 3.256576 3.959820 4.084379 10.971973 4.115712 45 H 2.511934 4.184314 2.758650 9.215208 3.742739 46 H 5.628508 6.944564 2.986744 9.629664 6.651282 47 H 6.629796 7.911759 3.467923 10.535653 7.733247 48 H 6.080014 6.931680 4.176795 11.319270 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204305 4.782154 4.813015 3.912256 4.670202 18 C 6.661861 4.379521 4.266506 3.668016 4.343729 19 C 10.360919 8.962785 8.925030 8.915562 9.256356 20 C 7.374859 5.359819 5.279502 4.930517 5.474341 21 C 8.368734 6.405260 6.525922 6.142995 6.763845 22 C 9.246648 7.484606 7.592210 7.340619 7.878809 23 C 9.242905 7.673300 7.625208 7.538688 7.927445 24 C 8.352179 6.826711 6.592809 6.594153 6.866884 25 C 7.375546 5.627581 5.337017 5.232401 5.557437 26 C 3.298165 2.514032 1.523566 2.534569 2.995632 27 C 3.710392 3.580683 2.532167 3.620003 3.662515 28 C 4.375659 4.720968 3.806714 4.767384 4.656428 29 C 4.688525 5.079993 4.350247 5.121795 5.096046 30 C 4.363246 4.392022 3.848214 4.420222 4.637411 31 C 3.672803 3.108368 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212208 6.623387 7.622730 33 H 1.081194 2.858399 3.576230 4.862503 5.899877 34 H 4.366780 2.653892 1.922023 2.480058 3.073657 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123986 5.740241 5.872315 4.948580 5.669752 37 H 8.615889 6.560174 6.818618 6.309549 7.041513 38 H 10.087228 8.347756 8.555192 8.272380 8.857747 39 H 8.597724 7.282558 6.933637 7.070186 7.209464 40 H 6.820361 5.136490 4.617550 4.606838 4.785559 41 H 3.993788 3.820294 2.723204 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060657 43 H 5.014869 5.072943 4.697424 5.095098 5.350759 44 H 2.726358 1.091399 2.187958 2.814950 4.224995 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716314 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550392 10.525407 7.367876 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959616 12.727803 9.090936 31 C 4.526454 6.850060 6.606925 11.486449 7.762236 32 H 6.751975 7.919932 7.032497 8.868943 7.123443 33 H 5.723516 7.622186 7.212804 11.277781 8.073478 34 H 2.436185 4.184681 3.169492 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032293 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761655 6.903004 42 H 7.638113 10.050432 9.625274 13.927483 10.614803 43 H 6.513101 8.771917 8.661001 13.621291 9.867023 44 H 3.381928 5.137868 5.005715 9.878823 6.125897 45 H 2.550381 3.917351 3.530031 8.124269 4.475609 46 H 2.764064 4.794657 4.184802 8.566128 5.079881 47 H 2.689893 4.481075 4.392493 9.426413 5.577317 48 H 3.434239 5.704170 5.400073 10.234686 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033777 9.075261 9.029448 7.920553 6.709401 27 C 8.700375 9.608574 9.363335 8.141104 7.055679 28 C 10.083188 10.991814 10.722637 9.478809 8.417619 29 C 10.843162 11.851453 11.708759 10.519753 9.377256 30 C 10.324450 11.432523 11.452550 10.358158 9.126900 31 C 8.970368 10.102096 10.183129 9.140828 7.877977 32 H 7.901997 8.349409 8.074889 7.306851 6.800010 33 H 9.095437 10.057635 10.110034 9.201415 8.145110 34 H 5.110578 6.003483 5.847816 4.729487 3.537603 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253188 9.046736 8.670193 7.395967 6.411848 42 H 11.920651 12.917989 12.746563 11.537075 10.416429 43 H 11.053949 12.214240 12.317443 11.269090 10.005224 44 H 7.092578 8.250091 8.560372 7.781440 6.545139 45 H 5.418980 6.519384 6.815960 6.094613 4.903519 46 H 6.435290 7.421497 7.300187 6.144111 4.914723 47 H 6.773060 7.928167 8.083024 7.119453 5.808729 48 H 7.826870 8.928789 8.928322 7.816195 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632361 5.619145 6.445092 7.211831 7.222891 33 H 3.133942 3.638433 4.047227 4.051550 3.593585 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023515 9.207202 37 H 8.337195 9.144819 10.514360 11.160480 10.517372 38 H 10.054506 10.633254 12.018603 12.848774 12.383762 39 H 8.143522 8.179313 9.463113 10.596742 10.577006 40 H 5.888132 6.118058 7.457744 8.466629 8.308282 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976793 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652279 4.735098 5.441106 5.223924 47 H 4.005067 4.724221 5.637665 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483085 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992600 4.943474 0.000000 35 H 2.826886 7.117660 4.779483 3.483022 0.000000 36 H 7.847485 8.722827 8.547669 5.226739 5.203740 37 H 9.140231 8.363613 9.278233 5.640302 6.814242 38 H 11.037455 9.107747 10.902350 7.027937 8.939602 39 H 9.436730 7.355952 9.471071 5.015979 8.079452 40 H 7.118471 6.432062 7.550277 2.749094 5.623588 41 H 3.368667 5.273178 4.193597 3.168536 4.519165 42 H 3.389583 7.994764 4.818571 6.929466 6.058259 43 H 2.135477 8.013879 4.107962 6.553552 4.569803 44 H 2.800646 5.152354 2.688989 3.638212 2.564083 45 H 4.101926 4.590905 3.792128 2.551068 3.022426 46 H 4.247331 7.394412 6.229622 2.649471 3.061933 47 H 4.426932 8.580167 6.823550 3.884173 2.514479 48 H 3.065671 7.872802 5.720517 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306853 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300255 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808578 10.093142 7.332174 5.429176 42 H 11.086561 12.243693 13.920556 11.572736 9.485716 43 H 9.717750 11.163470 13.134142 11.540346 9.228535 44 H 6.028966 7.106471 9.059762 8.294954 6.099173 45 H 4.822908 5.523274 7.340182 6.664965 4.587902 46 H 5.806158 6.871090 8.446838 6.371400 4.035802 47 H 5.371781 6.958758 8.857340 7.538855 5.152534 48 H 6.700822 8.106800 9.918426 8.081798 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491171 6.396889 6.059440 4.762529 4.399948 47 H 4.892507 6.874093 5.986095 4.910844 4.820451 48 H 3.549988 5.132954 4.547081 4.414828 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918694639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000014 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3275. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3275. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1282 220. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000089 -0.000000317 -0.000000281 2 9 0.000000115 0.000000417 0.000000250 3 9 0.000000369 0.000001073 0.000000322 4 8 0.000000078 0.000000183 -0.000000041 5 7 -0.000000104 -0.000000024 0.000000449 6 7 -0.000000081 0.000000003 0.000000736 7 7 -0.000000146 0.000000198 0.000000966 8 7 -0.000000036 -0.000000210 -0.000000304 9 7 -0.000000431 -0.000001053 -0.000000571 10 6 -0.000000049 0.000000012 0.000000638 11 6 0.000000037 0.000000407 0.000000834 12 6 0.000000051 0.000000015 0.000000273 13 6 0.000000133 0.000000244 0.000000153 14 6 0.000000118 0.000000098 -0.000000168 15 6 0.000000175 0.000000320 -0.000000366 16 6 -0.000000016 -0.000000127 -0.000000284 17 6 -0.000000160 -0.000000521 -0.000000469 18 6 -0.000000187 -0.000000480 -0.000000231 19 6 -0.000000079 -0.000001151 -0.000000285 20 6 -0.000000200 -0.000000579 -0.000000372 21 6 -0.000000313 -0.000000809 -0.000000519 22 6 -0.000000460 -0.000000910 -0.000000439 23 6 -0.000000379 -0.000000798 -0.000000478 24 6 -0.000000213 -0.000000562 -0.000000642 25 6 -0.000000154 -0.000000480 -0.000000400 26 6 0.000000196 0.000000502 0.000000173 27 6 0.000000275 0.000000639 0.000000196 28 6 0.000000329 0.000000909 0.000000250 29 6 0.000000371 0.000000989 0.000000370 30 6 0.000000301 0.000000806 0.000000354 31 6 0.000000170 0.000000607 0.000000185 32 1 -0.000000157 -0.000000027 0.000000880 33 1 0.000000031 0.000000377 0.000000790 34 1 0.000000015 0.000000022 0.000000004 35 1 0.000000079 0.000000187 -0.000000121 36 1 -0.000000193 -0.000000739 -0.000000502 37 1 -0.000000310 -0.000000933 -0.000000418 38 1 -0.000000397 -0.000001175 -0.000000439 39 1 -0.000000102 -0.000000535 -0.000000419 40 1 -0.000000056 -0.000000283 -0.000000374 41 1 0.000000220 0.000000606 0.000000168 42 1 0.000000431 0.000001169 0.000000438 43 1 0.000000298 0.000000870 0.000000400 44 1 -0.000000027 0.000000082 0.000000342 45 1 -0.000000133 -0.000000117 0.000000288 46 1 0.000000210 0.000000318 -0.000000427 47 1 0.000000199 0.000000262 -0.000000567 48 1 0.000000270 0.000000512 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001175 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000042 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 83 DE= 3.18D-11 DEPred=-8.75D-12 R=-3.64D+00 Trust test=-3.64D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00214 0.00301 0.00331 0.00426 0.00779 Eigenvalues --- 0.00962 0.00984 0.01159 0.01445 0.01652 Eigenvalues --- 0.01805 0.01901 0.02040 0.02074 0.02078 Eigenvalues --- 0.02139 0.02153 0.02174 0.02184 0.02194 Eigenvalues --- 0.02206 0.02210 0.02220 0.02235 0.02242 Eigenvalues --- 0.02263 0.02267 0.02284 0.02293 0.02422 Eigenvalues --- 0.02450 0.02501 0.03161 0.04624 0.04723 Eigenvalues --- 0.04901 0.05038 0.05485 0.05564 0.05594 Eigenvalues --- 0.05767 0.05995 0.06069 0.06680 0.07384 Eigenvalues --- 0.07463 0.08480 0.08830 0.09790 0.12709 Eigenvalues --- 0.15045 0.15329 0.15824 0.15913 0.15929 Eigenvalues --- 0.15968 0.16002 0.16002 0.16009 0.16025 Eigenvalues --- 0.16030 0.16051 0.16153 0.16985 0.18573 Eigenvalues --- 0.19045 0.19522 0.20833 0.21753 0.22121 Eigenvalues --- 0.22303 0.22843 0.23003 0.23471 0.23835 Eigenvalues --- 0.24105 0.24496 0.24737 0.24920 0.25006 Eigenvalues --- 0.25064 0.25313 0.25733 0.25925 0.26864 Eigenvalues --- 0.27240 0.28542 0.29471 0.30398 0.30718 Eigenvalues --- 0.32817 0.33652 0.34450 0.34494 0.34533 Eigenvalues --- 0.34624 0.34708 0.34805 0.34843 0.35347 Eigenvalues --- 0.35420 0.35461 0.35482 0.35499 0.35505 Eigenvalues --- 0.35721 0.35910 0.36007 0.36618 0.37117 Eigenvalues --- 0.39479 0.40959 0.41622 0.42194 0.42424 Eigenvalues --- 0.42876 0.44032 0.45441 0.45626 0.46651 Eigenvalues --- 0.46809 0.46949 0.47029 0.47606 0.47786 Eigenvalues --- 0.48084 0.48514 0.49406 0.51241 0.51633 Eigenvalues --- 0.52725 0.53947 0.54325 0.56544 0.59638 Eigenvalues --- 0.63775 0.67936 1.26669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.22268642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13935970D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 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D48 -0.01481 -0.00000 0.00000 -0.00000 -0.00000 -0.01481 D49 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13958 D50 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 D51 -1.05800 0.00000 0.00000 -0.00000 -0.00000 -1.05800 D52 -2.11352 -0.00000 0.00000 -0.00000 -0.00000 -2.11352 D53 1.04489 -0.00000 0.00000 -0.00000 -0.00000 1.04489 D54 1.00530 -0.00000 0.00000 0.00000 0.00000 1.00530 D55 3.10089 -0.00000 0.00000 0.00000 0.00000 3.10089 D56 -1.09044 0.00000 0.00000 0.00000 0.00000 -1.09044 D57 -1.13255 0.00000 0.00000 0.00000 0.00000 -1.13255 D58 0.96304 0.00000 0.00000 0.00000 0.00000 0.96304 D59 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D60 3.08475 -0.00000 0.00000 0.00000 0.00000 3.08475 D61 -1.10285 -0.00000 0.00000 0.00000 0.00000 -1.10285 D62 0.98900 -0.00000 0.00000 0.00000 0.00000 0.98900 D63 2.36158 -0.00000 0.00000 -0.00001 -0.00001 2.36157 D64 -0.80685 -0.00000 0.00000 -0.00000 -0.00000 -0.80685 D65 -1.77325 -0.00000 0.00000 -0.00001 -0.00001 -1.77326 D66 1.34151 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-0.00000 0.00122 D121 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.183006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963369 7.974694 6.690760 2 9 0 -2.005712 10.809884 2.800686 3 9 0 2.376888 9.376354 -0.045203 4 8 0 1.082206 8.429154 4.468245 5 7 0 1.113720 11.197466 5.094416 6 7 0 2.110734 10.925702 5.960560 7 7 0 2.709653 12.600589 4.564309 8 7 0 -0.487483 7.381421 6.489829 9 7 0 3.762018 4.214156 11.976210 10 6 0 3.041266 11.791824 5.602517 11 6 0 1.488441 12.192853 4.270750 12 6 0 -0.111225 10.433390 5.111897 13 6 0 -0.056024 9.193825 4.178893 14 6 0 -1.351082 8.339114 4.375552 15 6 0 -1.359630 7.114134 3.454088 16 6 0 -1.472869 7.892047 5.805470 17 6 0 -2.183143 7.278346 8.048181 18 6 0 -0.863337 7.033938 7.768627 19 6 0 2.979131 4.695362 11.264642 20 6 0 0.124099 6.441113 8.680366 21 6 0 -0.114178 6.366120 10.060067 22 6 0 0.815965 5.792560 10.910353 23 6 0 2.015205 5.286085 10.390445 24 6 0 2.268720 5.363285 9.014987 25 6 0 1.329030 5.936179 8.173045 26 6 0 0.063087 9.648904 2.729765 27 6 0 1.179776 9.297359 1.971191 28 6 0 1.290973 9.730398 0.659125 29 6 0 0.322976 10.513908 0.051135 30 6 0 -0.795758 10.871926 0.795770 31 6 0 -0.904812 10.438425 2.106544 32 1 0 3.992241 11.844999 6.115360 33 1 0 0.847718 12.585403 3.493346 34 1 0 0.913503 7.994711 5.326201 35 1 0 -2.211897 8.970707 4.138443 36 1 0 -2.733198 7.070683 8.954776 37 1 0 -1.027573 6.775039 10.479594 38 1 0 0.624886 5.741298 11.976809 39 1 0 3.197419 4.971989 8.613618 40 1 0 1.520195 5.990276 7.107168 41 1 0 1.956278 8.687231 2.415418 42 1 0 0.444786 10.833879 -0.977523 43 1 0 -1.585662 11.482754 0.372739 44 1 0 -0.939449 11.086302 4.831003 45 1 0 -0.257526 10.108583 6.143627 46 1 0 -0.475108 6.499505 3.636289 47 1 0 -2.250836 6.507573 3.634404 48 1 0 -1.360407 7.421566 2.405470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907962 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436656 3.891308 5.597117 2.838421 0.000000 6 N 5.915079 5.190698 6.208100 3.085065 1.348369 7 N 7.622590 5.343374 5.635070 4.478691 2.190152 8 N 2.553891 5.260148 7.408847 2.765587 4.367291 9 N 9.343899 12.687024 13.156034 9.017601 10.155747 10 C 7.197944 5.855463 6.178400 4.053645 2.080111 11 C 6.593021 4.035195 5.229670 3.790707 1.345227 12 C 4.083224 3.012064 5.822689 2.419819 1.443817 13 C 4.030932 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713299 3.808270 5.596807 2.953025 5.047944 16 C 1.735558 4.222135 7.159202 2.933439 4.256975 17 C 1.713547 6.327673 9.523570 4.980241 5.912151 18 C 2.541053 6.343755 8.777352 4.077290 5.328708 19 C 8.184603 11.570419 12.255080 7.983141 9.155807 20 C 3.980310 7.628427 9.477671 4.755233 6.038318 21 C 4.696555 8.719149 10.834362 6.079138 7.036144 22 C 6.070422 9.944953 11.632036 6.965864 7.945237 23 C 6.760362 10.211982 11.214449 6.769182 7.987805 24 C 6.292554 9.303426 9.909765 5.610724 7.123381 25 C 4.977690 7.983467 8.970641 4.472291 6.099628 26 C 5.258507 2.373359 3.623314 2.355569 3.015535 27 C 6.417899 3.622585 2.346308 2.645483 3.656406 28 C 7.586998 4.076726 1.341878 4.030659 4.674988 29 C 7.831494 3.615303 2.349865 4.943025 5.150457 30 C 6.916893 2.342547 3.606890 4.793846 4.714917 31 C 5.596665 1.353438 4.065411 3.682803 3.684833 32 H 7.980655 6.930654 6.830527 4.780092 3.122100 33 H 6.782808 3.431371 5.015743 4.275490 2.135545 34 H 4.110056 4.777576 5.736062 0.976365 3.217367 35 H 2.840964 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237658 10.603241 6.044147 6.836044 37 H 4.420604 8.729397 11.363474 6.582065 7.289935 38 H 6.768009 10.807953 12.681163 7.988256 8.796366 39 H 7.118211 9.743909 9.749198 5.797433 7.448701 40 H 4.920737 7.362502 7.959639 3.619927 5.597430 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865271 4.503374 2.593573 5.987103 6.119486 43 H 7.356763 2.554236 4.507039 5.763260 5.446309 44 H 4.151753 2.309873 6.139983 3.358440 2.072980 45 H 3.489187 3.837086 6.765937 2.724384 2.041280 46 H 4.206830 4.649769 5.473895 2.615516 5.169270 47 H 3.464313 4.389198 6.571548 3.936615 5.953736 48 H 4.608595 3.471788 4.877947 3.352109 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426373 6.416308 0.000000 9 N 9.162949 11.241708 7.628251 0.000000 10 C 1.320702 1.357182 5.717608 9.927966 0.000000 11 C 2.201903 1.320524 5.654950 11.322671 2.084632 12 C 2.428930 3.599160 3.369685 10.039904 3.467600 13 C 3.296753 4.404946 2.968398 10.008632 4.285967 14 C 4.602918 5.889428 2.476519 10.046346 5.720085 15 C 5.731830 6.920465 3.169828 10.357013 6.772327 16 C 4.697800 6.419060 1.303868 8.888699 5.968824 17 C 6.008223 8.025153 2.305287 7.756521 7.324425 18 C 5.221114 7.349933 1.377438 6.859215 6.524986 19 C 8.228277 10.366277 6.483145 1.162239 9.078728 20 C 5.608529 7.846410 2.461030 5.390397 6.827381 21 C 6.522727 8.777584 3.730522 4.829850 7.698366 22 C 7.247483 9.497767 4.874883 3.508083 8.313619 23 C 7.172049 9.376998 5.086127 2.591339 8.142586 24 C 6.347831 8.507733 4.248052 3.509883 7.319009 25 C 5.513755 7.703470 2.867344 4.832066 6.620268 26 C 4.032506 4.368329 4.425232 11.345277 4.659867 27 C 4.408316 4.469464 5.183499 11.515526 4.782680 28 C 5.495996 5.049862 6.532817 12.830097 5.634725 29 C 6.187646 5.515360 7.205977 13.918380 6.311894 30 C 5.926689 5.429370 6.685878 13.787728 6.218824 31 C 4.917763 4.876465 5.360281 12.567065 5.442889 32 H 2.099795 2.149816 6.334957 9.624569 1.081753 33 H 3.230629 2.148021 6.151674 12.269063 3.144841 34 H 3.229006 5.002074 1.921696 8.162675 4.361398 35 H 5.082052 6.130175 3.320911 10.942716 6.139864 36 H 6.876785 8.915194 3.348994 7.712110 8.177484 37 H 6.891926 9.104641 4.071563 5.633663 8.093792 38 H 8.079668 10.312191 5.833894 3.489092 9.114788 39 H 6.608047 8.650453 4.888184 3.492866 7.456625 40 H 5.101164 7.181725 2.519358 5.646941 6.183493 41 H 4.195551 4.527657 4.927264 10.708774 4.579661 42 H 7.135882 6.242017 8.279489 14.920588 7.138367 43 H 6.722901 6.104796 7.446188 14.699345 6.989604 44 H 3.256579 3.959815 4.084375 10.971972 4.115712 45 H 2.511941 4.184314 2.758650 9.215207 3.742743 46 H 5.628502 6.944576 2.986740 9.629659 6.651284 47 H 6.629793 7.911764 3.467921 10.535649 7.733248 48 H 6.080005 6.931684 4.176793 11.319266 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374608 1.552438 0.000000 14 C 4.788025 2.542723 1.564091 0.000000 15 C 5.879781 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965390 2.519489 1.503118 2.479308 17 C 7.204297 4.782145 4.813012 3.912257 4.670206 18 C 6.661862 4.379516 4.266504 3.668015 4.343730 19 C 10.360939 8.962786 8.925031 8.915562 9.256353 20 C 7.374867 5.359816 5.279501 4.930516 5.474340 21 C 8.368715 6.405238 6.525910 6.142991 6.763848 22 C 9.246637 7.484588 7.592201 7.340616 7.878810 23 C 9.242921 7.673299 7.625209 7.538688 7.927442 24 C 8.352222 6.826727 6.592820 6.594155 6.866876 25 C 7.375587 5.627598 5.337029 5.232403 5.557429 26 C 3.298173 2.514032 1.523567 2.534569 2.995634 27 C 3.710408 3.580682 2.532167 3.620004 3.662518 28 C 4.375672 4.720967 3.806715 4.767385 4.656431 29 C 4.688530 5.079993 4.350247 5.121795 5.096049 30 C 4.363244 4.392021 3.848214 4.420222 4.637414 31 C 3.672800 3.108368 2.562049 3.123245 3.615749 32 H 3.129313 4.453988 5.212205 6.623388 7.622728 33 H 1.081194 2.858398 3.576245 4.862508 5.899891 34 H 4.366798 2.653892 1.922023 2.480059 3.073655 35 H 4.908384 2.738590 2.167765 1.093678 2.154428 36 H 8.123974 5.740232 5.872312 4.948581 5.669757 37 H 8.615845 6.560137 6.818597 6.309542 7.041519 38 H 10.087201 8.347730 8.555178 8.272376 8.857751 39 H 8.597789 7.282586 6.933655 7.070190 7.209454 40 H 6.820428 5.136525 4.617574 4.606843 4.785546 41 H 3.993809 3.820293 2.723205 3.860304 3.814278 42 H 5.520905 6.127853 5.434079 6.172877 6.060660 43 H 5.014862 5.072943 4.697424 5.095098 5.350761 44 H 2.726351 1.091399 2.187957 2.814946 4.224993 45 H 3.301552 1.091499 2.176595 2.730014 4.173126 46 H 6.055764 4.217260 2.780182 2.167488 1.092404 47 H 6.834438 4.708818 3.511356 2.171037 1.093014 48 H 5.861773 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026625 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451889 2.423444 25 C 4.157099 3.761962 2.484975 3.717585 1.401496 26 C 3.860785 6.241045 5.752081 10.290044 6.760421 27 C 4.869612 7.232941 6.550393 10.525412 7.367878 28 C 6.123987 8.525267 7.902972 11.860795 8.747645 29 C 6.573552 8.983442 8.548522 12.909430 9.544153 30 C 5.868155 8.211950 7.959614 12.727805 9.090935 31 C 4.526453 6.850056 6.606923 11.486450 7.762235 32 H 6.751984 7.919942 7.032513 8.868980 7.123466 33 H 5.723515 7.622171 7.212802 11.277798 8.073482 34 H 2.436187 4.184683 3.169494 7.100537 3.779848 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214651 6.603661 2.938675 37 H 4.826327 2.738692 2.728249 4.582034 2.162193 38 H 6.863798 5.067708 4.646990 2.672758 3.406914 39 H 6.182558 5.881279 4.631995 2.674342 3.407062 40 H 3.777510 4.032287 2.684769 4.592373 2.151113 41 H 4.887107 7.130763 6.272198 9.761661 6.903007 42 H 7.638113 10.050431 9.625273 13.927488 10.614804 43 H 6.513100 8.771912 8.660998 13.621292 9.867021 44 H 3.381920 5.137853 5.005705 9.878821 6.125889 45 H 2.550380 3.917342 3.530025 8.124267 4.475603 46 H 2.764064 4.794660 4.184801 8.566123 5.079879 47 H 2.689894 4.481082 4.392496 9.426410 5.577318 48 H 3.434240 5.704173 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788677 2.410461 1.385673 0.000000 26 C 8.033767 9.075253 9.029450 7.920565 6.709413 27 C 8.700367 9.608568 9.363338 8.141117 7.055692 28 C 10.083180 10.991809 10.722640 9.478823 8.417632 29 C 10.843153 11.851446 11.708762 10.519766 9.377269 30 C 10.324439 11.432514 11.452551 10.358169 9.126911 31 C 8.970356 10.102087 10.183129 9.140838 7.877988 32 H 7.901994 8.349413 8.074923 7.306913 6.800068 33 H 9.095414 10.057620 10.110047 9.201454 8.145147 34 H 5.110570 6.003477 5.847818 4.729499 3.537618 35 H 6.800730 8.070150 8.398355 7.541226 6.166403 36 H 2.928710 4.249051 5.271932 5.285642 4.289510 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147212 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253182 9.046732 8.670198 7.395982 6.411864 42 H 11.920642 12.917982 12.746566 11.537087 10.416441 43 H 11.053938 12.214230 12.317443 11.269099 10.005233 44 H 7.092552 8.250071 8.560368 7.781451 6.545151 45 H 5.418956 6.519364 6.815956 6.094627 4.903535 46 H 6.435292 7.421498 7.300183 6.144100 4.914712 47 H 6.773069 7.928174 8.083021 7.119442 5.808717 48 H 7.826871 8.928790 8.928318 7.816188 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632347 5.619125 6.445067 7.211805 7.222869 33 H 3.133964 3.638468 4.047262 4.051575 3.593595 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295011 8.309026 9.596137 10.023514 9.207198 37 H 8.337175 9.144803 10.514343 11.160461 10.517351 38 H 10.054492 10.633243 12.018592 12.848761 12.383747 39 H 8.143542 8.179336 9.463136 10.596763 10.577025 40 H 5.888155 6.118083 7.457769 8.466652 8.308302 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921161 4.976795 4.043478 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321167 3.652284 4.735105 5.441112 5.223929 47 H 4.005068 4.724223 5.637668 5.959451 5.405800 48 H 2.663182 3.187433 3.925588 4.235476 3.849019 31 32 33 34 35 31 C 0.000000 32 H 6.483069 0.000000 33 H 3.099047 4.160671 0.000000 34 H 4.432176 4.992607 4.943494 0.000000 35 H 2.826885 7.117660 4.779479 3.483024 0.000000 36 H 7.847481 8.722838 8.547650 5.226740 5.203740 37 H 9.140210 8.363586 9.278185 5.640287 6.814234 38 H 11.037441 9.107735 10.902320 7.027927 8.939597 39 H 9.436748 7.356038 9.471132 5.015998 8.079457 40 H 7.118492 6.432144 7.550340 2.749124 5.623594 41 H 3.368667 5.273160 4.193636 3.168536 4.519165 42 H 3.389583 7.994735 4.818595 6.929466 6.058257 43 H 2.135477 8.013858 4.107962 6.553552 4.569801 44 H 2.800646 5.152355 2.688977 3.638211 2.564080 45 H 4.101927 4.590910 3.792122 2.551068 3.022431 46 H 4.247335 7.394410 6.229643 2.649468 3.061933 47 H 4.426933 8.580168 6.823559 3.884172 2.514478 48 H 3.065675 7.872794 5.720533 3.745641 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306866 0.000000 38 H 4.709212 2.457823 0.000000 39 H 6.300248 4.958166 4.303582 0.000000 40 H 4.761542 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808563 10.093133 7.332198 5.429204 42 H 11.086559 12.243675 13.920544 11.572757 9.485738 43 H 9.717745 11.163448 13.134127 11.540364 9.228554 44 H 6.028950 7.106429 9.059732 8.294978 6.099201 45 H 4.822899 5.523233 7.340153 6.664990 4.587936 46 H 5.806162 6.871096 8.446842 6.371385 4.035784 47 H 5.371790 6.958774 8.857351 7.538837 5.152511 48 H 6.700827 8.106803 9.918428 8.081788 5.696703 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976521 4.522266 0.000000 45 H 4.562972 7.192362 6.079098 1.773114 0.000000 46 H 3.491176 6.396895 6.059445 4.762527 4.399947 47 H 4.892509 6.874095 5.986096 4.910840 4.820452 48 H 3.549987 5.132957 4.547086 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307194 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916054690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000017 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3143 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1615 1399. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000055 -0.000000316 -0.000000315 2 9 0.000000180 0.000000413 0.000000213 3 9 0.000000416 0.000001056 0.000000282 4 8 0.000000178 0.000000286 -0.000000186 5 7 -0.000000002 0.000000137 0.000000585 6 7 -0.000000200 0.000000113 0.000000599 7 7 0.000000055 0.000000293 0.000000868 8 7 -0.000000107 -0.000000161 -0.000000311 9 7 -0.000000400 -0.000001074 -0.000000546 10 6 -0.000000088 -0.000000093 0.000000847 11 6 -0.000000155 0.000000090 0.000000787 12 6 0.000000052 0.000000029 0.000000248 13 6 0.000000040 0.000000361 0.000000022 14 6 0.000000098 0.000000009 -0.000000206 15 6 0.000000199 0.000000336 -0.000000350 16 6 -0.000000028 -0.000000130 -0.000000181 17 6 -0.000000165 -0.000000521 -0.000000463 18 6 -0.000000052 -0.000000488 -0.000000338 19 6 -0.000000357 -0.000000965 -0.000000519 20 6 -0.000000151 -0.000000590 -0.000000453 21 6 -0.000000282 -0.000000864 -0.000000471 22 6 -0.000000239 -0.000001036 -0.000000500 23 6 -0.000000304 -0.000000841 -0.000000457 24 6 -0.000000206 -0.000000577 -0.000000344 25 6 -0.000000185 -0.000000428 -0.000000360 26 6 0.000000194 0.000000435 0.000000172 27 6 0.000000230 0.000000660 0.000000234 28 6 0.000000279 0.000000908 0.000000326 29 6 0.000000419 0.000000973 0.000000336 30 6 0.000000254 0.000000825 0.000000384 31 6 0.000000134 0.000000587 0.000000264 32 1 -0.000000118 0.000000005 0.000000885 33 1 0.000000039 0.000000396 0.000000772 34 1 -0.000000048 -0.000000082 0.000000210 35 1 0.000000106 0.000000191 -0.000000103 36 1 -0.000000256 -0.000000735 -0.000000481 37 1 -0.000000357 -0.000000970 -0.000000412 38 1 -0.000000421 -0.000001194 -0.000000502 39 1 -0.000000153 -0.000000469 -0.000000417 40 1 -0.000000039 -0.000000265 -0.000000367 41 1 0.000000214 0.000000605 0.000000151 42 1 0.000000423 0.000001177 0.000000427 43 1 0.000000305 0.000000876 0.000000379 44 1 -0.000000030 0.000000089 0.000000395 45 1 -0.000000063 -0.000000144 0.000000226 46 1 0.000000192 0.000000322 -0.000000439 47 1 0.000000189 0.000000249 -0.000000574 48 1 0.000000264 0.000000522 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001194 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000041 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= -3.37D-11 DEPred=-1.18D-11 R= 2.84D+00 Trust test= 2.84D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00209 0.00312 0.00331 0.00400 0.00770 Eigenvalues --- 0.00958 0.00978 0.01166 0.01453 0.01653 Eigenvalues --- 0.01805 0.01901 0.02039 0.02075 0.02078 Eigenvalues --- 0.02139 0.02153 0.02174 0.02185 0.02194 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02262 0.02267 0.02286 0.02293 0.02423 Eigenvalues --- 0.02445 0.02502 0.03159 0.04621 0.04734 Eigenvalues --- 0.04911 0.05035 0.05492 0.05556 0.05596 Eigenvalues --- 0.05703 0.05915 0.06071 0.06674 0.07360 Eigenvalues --- 0.07498 0.08485 0.08846 0.09786 0.12727 Eigenvalues --- 0.15065 0.15350 0.15781 0.15914 0.15947 Eigenvalues --- 0.15970 0.16002 0.16003 0.16009 0.16025 Eigenvalues --- 0.16031 0.16052 0.16158 0.17003 0.18529 Eigenvalues --- 0.19207 0.19529 0.20913 0.21750 0.22123 Eigenvalues --- 0.22223 0.22810 0.23003 0.23469 0.23839 Eigenvalues --- 0.24098 0.24501 0.24747 0.24922 0.25015 Eigenvalues --- 0.25062 0.25328 0.25741 0.25947 0.26878 Eigenvalues --- 0.27266 0.28531 0.29472 0.30401 0.30757 Eigenvalues --- 0.32799 0.33641 0.34452 0.34488 0.34534 Eigenvalues --- 0.34636 0.34709 0.34806 0.34864 0.35348 Eigenvalues --- 0.35420 0.35461 0.35482 0.35500 0.35505 Eigenvalues --- 0.35722 0.35911 0.36007 0.36639 0.37098 Eigenvalues --- 0.39462 0.40902 0.41632 0.42146 0.42426 Eigenvalues --- 0.42929 0.44058 0.45494 0.45751 0.46630 Eigenvalues --- 0.46833 0.46952 0.47058 0.47606 0.47820 Eigenvalues --- 0.48085 0.48526 0.49531 0.51405 0.51708 Eigenvalues --- 0.52705 0.53940 0.54317 0.56543 0.59668 Eigenvalues --- 0.63816 0.67956 1.26654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.78758479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08755965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14050 0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 -0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 -0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 -0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 -0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 -0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11770 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 0.00000 0.00000 -0.00000 -0.00000 -3.11195 D5 1.26012 0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 -0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10671 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00002 -0.00002 -1.57247 D15 2.56493 -0.00000 0.00000 -0.00002 -0.00002 2.56492 D16 0.52386 -0.00000 0.00000 -0.00002 -0.00002 0.52384 D17 1.52625 -0.00000 0.00000 -0.00002 -0.00002 1.52623 D18 -0.61955 -0.00000 0.00000 -0.00002 -0.00002 -0.61957 D19 -2.66062 -0.00000 0.00000 -0.00002 -0.00002 -2.66065 D20 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D30 0.91530 -0.00000 0.00000 -0.00001 -0.00001 0.91530 D31 3.03275 -0.00000 0.00000 -0.00001 -0.00001 3.03274 D32 -1.13711 -0.00000 0.00000 -0.00001 -0.00001 -1.13711 D33 3.04567 -0.00000 0.00000 -0.00000 -0.00000 3.04566 D34 -1.12007 -0.00000 0.00000 -0.00001 -0.00001 -1.12008 D35 0.99326 -0.00000 0.00000 -0.00000 -0.00000 0.99325 D36 -1.14883 0.00000 0.00000 -0.00000 -0.00000 -1.14883 D37 0.96862 -0.00000 0.00000 -0.00000 -0.00000 0.96861 D38 3.08195 -0.00000 0.00000 -0.00000 -0.00000 3.08195 D39 -1.04907 -0.00000 0.00000 -0.00000 -0.00000 -1.04907 D40 1.07927 -0.00000 0.00000 -0.00000 -0.00000 1.07927 D41 -3.13973 0.00000 0.00000 -0.00000 -0.00000 -3.13973 D42 3.12178 -0.00000 0.00000 -0.00000 -0.00000 3.12177 D43 -1.03307 -0.00000 0.00000 -0.00000 -0.00000 -1.03307 D44 1.03112 0.00000 0.00000 -0.00000 -0.00000 1.03112 D45 1.01597 -0.00000 0.00000 -0.00000 -0.00000 1.01597 D46 -3.13887 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D47 -1.07469 -0.00000 0.00000 -0.00000 -0.00000 -1.07469 D48 -0.01481 -0.00000 0.00000 0.00000 0.00000 -0.01481 D49 -3.13958 -0.00000 0.00000 0.00000 0.00000 -3.13958 D50 2.06678 -0.00000 0.00000 0.00000 0.00000 2.06678 D51 -1.05800 -0.00000 0.00000 0.00000 0.00000 -1.05800 D52 -2.11352 0.00000 0.00000 0.00000 0.00000 -2.11352 D53 1.04489 0.00000 0.00000 0.00000 0.00000 1.04489 D54 1.00530 0.00000 0.00000 -0.00000 -0.00000 1.00530 D55 3.10089 0.00000 0.00000 -0.00000 -0.00000 3.10089 D56 -1.09044 0.00000 0.00000 -0.00000 -0.00000 -1.09044 D57 -1.13255 -0.00000 0.00000 -0.00000 -0.00000 -1.13255 D58 0.96304 -0.00000 0.00000 -0.00000 -0.00000 0.96304 D59 3.05489 -0.00000 0.00000 -0.00000 -0.00000 3.05489 D60 3.08475 -0.00000 0.00000 -0.00000 -0.00000 3.08475 D61 -1.10285 0.00000 0.00000 -0.00000 -0.00000 -1.10285 D62 0.98900 -0.00000 0.00000 -0.00000 -0.00000 0.98900 D63 2.36157 0.00000 0.00000 0.00001 0.00001 2.36158 D64 -0.80685 0.00000 0.00000 0.00000 0.00000 -0.80685 D65 -1.77326 0.00000 0.00000 0.00001 0.00001 -1.77326 D66 1.34150 -0.00000 0.00000 0.00000 0.00000 1.34150 D67 0.30084 0.00000 0.00000 0.00001 0.00001 0.30085 D68 -2.86758 0.00000 0.00000 0.00000 0.00000 -2.86757 D69 -0.01272 -0.00000 0.00000 0.00000 0.00000 -0.01272 D70 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D71 3.10374 -0.00000 0.00000 0.00000 0.00000 3.10374 D72 -0.02226 0.00000 0.00000 0.00000 0.00000 -0.02226 D73 2.87515 0.00000 0.00000 0.00002 0.00002 2.87518 D74 -0.26816 0.00000 0.00000 0.00002 0.00002 -0.26813 D75 -0.28283 0.00000 0.00000 0.00003 0.00003 -0.28280 D76 2.85705 0.00000 0.00000 0.00003 0.00003 2.85707 D77 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D78 -0.03126 0.00000 0.00000 0.00000 0.00000 -0.03126 D79 -0.01059 -0.00000 0.00000 0.00000 0.00000 -0.01059 D80 3.11203 0.00000 0.00000 0.00000 0.00000 3.11204 D81 -3.13240 -0.00000 0.00000 -0.00000 -0.00000 -3.13241 D82 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D83 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D84 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.068018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974692 6.690762 2 9 0 -2.005713 10.809889 2.800684 3 9 0 2.376881 9.376343 -0.045206 4 8 0 1.082202 8.429157 4.468246 5 7 0 1.113725 11.197463 5.094418 6 7 0 2.110725 10.925704 5.960579 7 7 0 2.709678 12.600562 4.564307 8 7 0 -0.487485 7.381428 6.489831 9 7 0 3.762027 4.214167 11.976207 10 6 0 3.041270 11.791812 5.602533 11 6 0 1.488466 12.192832 4.270739 12 6 0 -0.111225 10.433395 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351087 8.339120 4.375555 15 6 0 -1.359639 7.114140 3.454090 16 6 0 -1.472872 7.892053 5.805472 17 6 0 -2.183145 7.278343 8.048181 18 6 0 -0.863338 7.033939 7.768628 19 6 0 2.979138 4.695371 11.264640 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114191 6.366091 10.060063 22 6 0 0.815954 5.792533 10.910348 23 6 0 2.015210 5.286092 10.390444 24 6 0 2.268738 5.363323 9.014989 25 6 0 1.329045 5.936213 8.173048 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297355 1.971189 28 6 0 1.290966 9.730391 0.659122 29 6 0 0.322971 10.513903 0.051132 30 6 0 -0.795761 10.871925 0.795767 31 6 0 -0.904815 10.438426 2.106542 32 1 0 3.992239 11.844987 6.115388 33 1 0 0.847756 12.585375 3.493320 34 1 0 0.913497 7.994715 5.326202 35 1 0 -2.211900 8.970715 4.138447 36 1 0 -2.733201 7.070678 8.954775 37 1 0 -1.027599 6.774982 10.479589 38 1 0 0.624864 5.741247 11.976801 39 1 0 3.197448 4.972053 8.613623 40 1 0 1.520221 5.990334 7.107175 41 1 0 1.956271 8.687225 2.415416 42 1 0 0.444781 10.833871 -0.977527 43 1 0 -1.585664 11.482754 0.372735 44 1 0 -0.939445 11.086312 4.830999 45 1 0 -0.257530 10.108590 6.143624 46 1 0 -0.475117 6.499510 3.636288 47 1 0 -2.250845 6.507580 3.634409 48 1 0 -1.360419 7.421573 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436662 3.891314 5.597122 2.838416 0.000000 6 N 5.915074 5.190705 6.208125 3.085071 1.348369 7 N 7.622596 5.343387 5.635064 4.478673 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367285 9 N 9.343900 12.687025 13.156028 9.017598 10.155735 10 C 7.197942 5.855474 6.178419 4.053640 2.080111 11 C 6.593033 4.035205 5.229653 3.790686 1.345227 12 C 4.083232 3.012064 5.822690 2.419818 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875091 2.436718 3.842159 15 C 3.713294 3.808269 5.596804 2.953028 5.047944 16 C 1.735557 4.222137 7.159200 2.933438 4.256973 17 C 1.713547 6.327679 9.523568 4.980241 5.912155 18 C 2.541054 6.343759 8.777350 4.077289 5.328707 19 C 8.184604 11.570420 12.255074 7.983138 9.155797 20 C 3.980310 7.628430 9.477668 4.755232 6.038314 21 C 4.696554 8.719162 10.834367 6.079146 7.036162 22 C 6.070422 9.944964 11.632039 6.965870 7.945249 23 C 6.760363 10.211984 11.214444 6.769179 7.987796 24 C 6.292556 9.303419 9.909751 5.610711 7.123351 25 C 4.977692 7.983459 8.970627 4.472277 6.099597 26 C 5.258509 2.373359 3.623314 2.355569 3.015539 27 C 6.417899 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341879 4.030659 4.674993 29 C 7.831496 3.615303 2.349865 4.943025 5.150464 30 C 6.916896 2.342547 3.606890 4.793846 4.714924 31 C 5.596670 1.353438 4.065411 3.682803 3.684839 32 H 7.980649 6.930665 6.830556 4.780092 3.122100 33 H 6.782826 3.431382 5.015703 4.275464 2.135545 34 H 4.110054 4.777576 5.736062 0.976365 3.217361 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237664 10.603239 6.044147 6.836049 37 H 4.420603 8.729419 11.363488 6.582082 7.289971 38 H 6.768008 10.807969 12.681172 7.988267 8.796390 39 H 7.118213 9.743894 9.749175 5.797412 7.448654 40 H 4.920741 7.362485 7.959615 3.619899 5.597377 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865273 4.503374 2.593573 5.987103 6.119493 43 H 7.356768 2.554236 4.507039 5.763260 5.446317 44 H 4.151768 2.309873 6.139982 3.358440 2.072981 45 H 3.489192 3.837084 6.765938 2.724384 2.041279 46 H 4.206826 4.649766 5.473889 2.615518 5.169268 47 H 3.464305 4.389197 6.571546 3.936617 5.953736 48 H 4.608591 3.471784 4.877946 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426364 6.416295 0.000000 9 N 9.162931 11.241678 7.628251 0.000000 10 C 1.320702 1.357182 5.717595 9.927936 0.000000 11 C 2.201903 1.320524 5.654941 11.322650 2.084633 12 C 2.428929 3.599160 3.369686 10.039903 3.467600 13 C 3.296759 4.404941 2.968398 10.008631 4.285968 14 C 4.602919 5.889425 2.476519 10.046347 5.720084 15 C 5.731835 6.920458 3.169829 10.357016 6.772328 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008215 8.025155 2.305287 7.756522 7.324419 18 C 5.221104 7.349925 1.377438 6.859216 6.524974 19 C 8.228259 10.366249 6.483146 1.162239 9.078700 20 C 5.608517 7.846397 2.461030 5.390397 6.827364 21 C 6.522737 8.777596 3.730525 4.829850 7.698373 22 C 7.247488 9.497772 4.874885 3.508083 8.313620 23 C 7.172033 9.376973 5.086128 2.591339 8.142560 24 C 6.347793 8.507681 4.248051 3.509883 7.318957 25 C 5.513716 7.703421 2.867341 4.832066 6.620219 26 C 4.032521 4.368329 4.425232 11.345275 4.659877 27 C 4.408337 4.469458 5.183497 11.515521 4.782694 28 C 5.496019 5.049860 6.532815 12.830092 5.634743 29 C 6.187666 5.515366 7.205976 13.918376 6.311914 30 C 5.926705 5.429381 6.685878 13.787726 6.218842 31 C 4.917776 4.876473 5.360282 12.567064 5.442903 32 H 2.099795 2.149816 6.334942 9.624532 1.081753 33 H 3.230629 2.148021 6.151667 12.269045 3.144841 34 H 3.229007 5.002056 1.921693 8.162673 4.361389 35 H 5.082051 6.130178 3.320910 10.942716 6.139864 36 H 6.876777 8.915198 3.348994 7.712113 8.177478 37 H 6.891954 9.104679 4.071568 5.633662 8.093822 38 H 8.079685 10.312212 5.833897 3.489092 9.114804 39 H 6.607993 8.650377 4.888181 3.492866 7.456552 40 H 5.101104 7.181650 2.519353 5.646940 6.183420 41 H 4.195572 4.527643 4.927261 10.708769 4.579672 42 H 7.135903 6.242025 8.279488 14.920584 7.138389 43 H 6.722915 6.104811 7.446189 14.699344 6.989622 44 H 3.256576 3.959820 4.084380 10.971974 4.115712 45 H 2.511934 4.184314 2.758650 9.215209 3.742739 46 H 5.628508 6.944564 2.986744 9.629664 6.651282 47 H 6.629796 7.911759 3.467923 10.535652 7.733247 48 H 6.080014 6.931680 4.176795 11.319270 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204304 4.782153 4.813014 3.912256 4.670203 18 C 6.661860 4.379521 4.266506 3.668016 4.343729 19 C 10.360920 8.962786 8.925031 8.915562 9.256356 20 C 7.374859 5.359819 5.279502 4.930517 5.474340 21 C 8.368733 6.405259 6.525921 6.142995 6.763845 22 C 9.246648 7.484605 7.592210 7.340619 7.878808 23 C 9.242906 7.673300 7.625208 7.538688 7.927444 24 C 8.352181 6.826712 6.592810 6.594153 6.866883 25 C 7.375548 5.627582 5.337018 5.232401 5.557436 26 C 3.298165 2.514032 1.523566 2.534569 2.995632 27 C 3.710392 3.580683 2.532167 3.620003 3.662515 28 C 4.375659 4.720968 3.806714 4.767384 4.656428 29 C 4.688525 5.079993 4.350247 5.121795 5.096046 30 C 4.363246 4.392022 3.848214 4.420222 4.637411 31 C 3.672803 3.108368 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212209 6.623387 7.622730 33 H 1.081194 2.858399 3.576230 4.862503 5.899877 34 H 4.366780 2.653892 1.922023 2.480058 3.073657 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123985 5.740240 5.872315 4.948580 5.669753 37 H 8.615887 6.560173 6.818617 6.309548 7.041513 38 H 10.087227 8.347755 8.555192 8.272380 8.857747 39 H 8.597727 7.282560 6.933638 7.070186 7.209463 40 H 6.820364 5.136492 4.617551 4.606838 4.785558 41 H 3.993787 3.820294 2.723204 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060657 43 H 5.014869 5.072943 4.697424 5.095098 5.350759 44 H 2.726358 1.091399 2.187958 2.814950 4.224996 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760421 27 C 4.869611 7.232941 6.550392 10.525408 7.367876 28 C 6.123986 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959616 12.727803 9.090936 31 C 4.526454 6.850060 6.606925 11.486450 7.762236 32 H 6.751975 7.919931 7.032497 8.868945 7.123444 33 H 5.723516 7.622186 7.212804 11.277782 8.073479 34 H 2.436185 4.184681 3.169492 7.100535 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761656 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513101 8.771917 8.661001 13.621291 9.867023 44 H 3.381928 5.137867 5.005715 9.878824 6.125897 45 H 2.550381 3.917350 3.530031 8.124270 4.475609 46 H 2.764064 4.794657 4.184801 8.566128 5.079881 47 H 2.689893 4.481076 4.392493 9.426413 5.577317 48 H 3.434239 5.704170 5.400073 10.234686 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033777 9.075261 9.029449 7.920554 6.709402 27 C 8.700375 9.608574 9.363335 8.141104 7.055679 28 C 10.083187 10.991814 10.722637 9.478810 8.417619 29 C 10.843162 11.851453 11.708760 10.519754 9.377257 30 C 10.324449 11.432523 11.452550 10.358159 9.126901 31 C 8.970367 10.102096 10.183129 9.140829 7.877978 32 H 7.901995 8.349409 8.074890 7.306854 6.800013 33 H 9.095436 10.057634 10.110035 9.201416 8.145112 34 H 5.110577 6.003483 5.847817 4.729488 3.537604 35 H 6.800734 8.070153 8.398355 7.541224 6.166400 36 H 2.928706 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253187 9.046736 8.670193 7.395967 6.411849 42 H 11.920650 12.917988 12.746563 11.537075 10.416429 43 H 11.053949 12.214240 12.317443 11.269091 10.005225 44 H 7.092577 8.250091 8.560372 7.781441 6.545140 45 H 5.418979 6.519384 6.815960 6.094615 4.903520 46 H 6.435289 7.421497 7.300187 6.144110 4.914722 47 H 6.773060 7.928167 8.083023 7.119452 5.808728 48 H 7.826870 8.928789 8.928321 7.816194 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632361 5.619145 6.445093 7.211831 7.222891 33 H 3.133942 3.638433 4.047227 4.051550 3.593585 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295013 8.309026 9.596137 10.023515 9.207202 37 H 8.337194 9.144819 10.514359 11.160479 10.517371 38 H 10.054505 10.633254 12.018603 12.848773 12.383761 39 H 8.143524 8.179315 9.463114 10.596744 10.577007 40 H 5.888133 6.118059 7.457746 8.466630 8.308283 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652279 4.735099 5.441107 5.223924 47 H 4.005067 4.724221 5.637665 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483085 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992600 4.943474 0.000000 35 H 2.826886 7.117660 4.779483 3.483022 0.000000 36 H 7.847485 8.722826 8.547668 5.226739 5.203740 37 H 9.140230 8.363610 9.278232 5.640301 6.814241 38 H 11.037455 9.107745 10.902349 7.027937 8.939602 39 H 9.436731 7.355957 9.471073 5.015980 8.079452 40 H 7.118472 6.432066 7.550280 2.749095 5.623588 41 H 3.368667 5.273179 4.193596 3.168536 4.519165 42 H 3.389583 7.994764 4.818571 6.929466 6.058259 43 H 2.135477 8.013879 4.107962 6.553552 4.569803 44 H 2.800646 5.152354 2.688989 3.638212 2.564083 45 H 4.101926 4.590905 3.792128 2.551068 3.022426 46 H 4.247331 7.394412 6.229622 2.649471 3.061933 47 H 4.426932 8.580167 6.823550 3.884173 2.514479 48 H 3.065671 7.872803 5.720517 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306853 0.000000 38 H 4.709207 2.457821 0.000000 39 H 6.300255 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808577 10.093142 7.332175 5.429177 42 H 11.086561 12.243692 13.920556 11.572737 9.485717 43 H 9.717750 11.163469 13.134142 11.540347 9.228536 44 H 6.028964 7.106469 9.059761 8.294956 6.099174 45 H 4.822907 5.523273 7.340181 6.664967 4.587904 46 H 5.806159 6.871090 8.446838 6.371398 4.035801 47 H 5.371782 6.958759 8.857340 7.538854 5.152533 48 H 6.700823 8.106800 9.918426 8.081797 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522264 0.000000 45 H 4.562973 7.192362 6.079097 1.773114 0.000000 46 H 3.491171 6.396889 6.059440 4.762529 4.399948 47 H 4.892507 6.874093 5.986096 4.910844 4.820451 48 H 3.549988 5.132954 4.547082 4.414829 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918612580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000017 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2858 2397. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3636 725. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000041 -0.000000336 -0.000000266 2 9 0.000000112 0.000000416 0.000000257 3 9 0.000000358 0.000001076 0.000000331 4 8 0.000000090 0.000000181 -0.000000058 5 7 -0.000000200 -0.000000014 0.000000380 6 7 0.000000007 -0.000000037 0.000000840 7 7 -0.000000231 0.000000120 0.000001001 8 7 0.000000030 -0.000000209 -0.000000356 9 7 -0.000000371 -0.000001090 -0.000000515 10 6 -0.000000034 0.000000080 0.000000564 11 6 0.000000166 0.000000501 0.000000821 12 6 0.000000021 -0.000000030 0.000000257 13 6 0.000000140 0.000000229 0.000000177 14 6 0.000000132 0.000000098 -0.000000160 15 6 0.000000173 0.000000320 -0.000000361 16 6 -0.000000096 -0.000000097 -0.000000322 17 6 -0.000000203 -0.000000503 -0.000000498 18 6 -0.000000264 -0.000000485 -0.000000153 19 6 -0.000000442 -0.000000928 -0.000000617 20 6 -0.000000188 -0.000000577 -0.000000372 21 6 -0.000000291 -0.000000834 -0.000000412 22 6 -0.000000223 -0.000001014 -0.000000519 23 6 -0.000000267 -0.000000865 -0.000000365 24 6 -0.000000234 -0.000000591 -0.000000378 25 6 -0.000000048 -0.000000534 -0.000000392 26 6 0.000000186 0.000000509 0.000000186 27 6 0.000000308 0.000000628 0.000000172 28 6 0.000000325 0.000000918 0.000000232 29 6 0.000000370 0.000000984 0.000000381 30 6 0.000000320 0.000000800 0.000000343 31 6 0.000000143 0.000000634 0.000000165 32 1 -0.000000177 -0.000000038 0.000000879 33 1 0.000000025 0.000000362 0.000000800 34 1 0.000000011 0.000000021 0.000000014 35 1 0.000000078 0.000000192 -0.000000123 36 1 -0.000000180 -0.000000742 -0.000000504 37 1 -0.000000329 -0.000000919 -0.000000429 38 1 -0.000000418 -0.000001157 -0.000000498 39 1 -0.000000157 -0.000000506 -0.000000431 40 1 -0.000000068 -0.000000272 -0.000000409 41 1 0.000000221 0.000000604 0.000000174 42 1 0.000000430 0.000001167 0.000000446 43 1 0.000000300 0.000000867 0.000000406 44 1 -0.000000033 0.000000093 0.000000331 45 1 -0.000000135 -0.000000120 0.000000314 46 1 0.000000215 0.000000318 -0.000000426 47 1 0.000000200 0.000000264 -0.000000566 48 1 0.000000272 0.000000515 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001167 RMS 0.000000454 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 0.000000044 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 85 DE= -2.82D-11 DEPred=-1.07D-11 R= 2.64D+00 Trust test= 2.64D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 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 --- 0.00214 0.00301 0.00331 0.00426 0.00782 Eigenvalues --- 0.00961 0.00988 0.01144 0.01448 0.01652 Eigenvalues --- 0.01805 0.01900 0.02039 0.02074 0.02078 Eigenvalues --- 0.02139 0.02153 0.02174 0.02184 0.02194 Eigenvalues --- 0.02206 0.02210 0.02220 0.02235 0.02242 Eigenvalues --- 0.02263 0.02267 0.02284 0.02293 0.02421 Eigenvalues --- 0.02454 0.02501 0.03162 0.04624 0.04724 Eigenvalues --- 0.04898 0.05035 0.05490 0.05564 0.05594 Eigenvalues --- 0.05759 0.06012 0.06074 0.06680 0.07388 Eigenvalues --- 0.07465 0.08480 0.08823 0.09791 0.12709 Eigenvalues --- 0.15057 0.15349 0.15808 0.15914 0.15933 Eigenvalues --- 0.15969 0.16002 0.16002 0.16009 0.16026 Eigenvalues --- 0.16034 0.16051 0.16152 0.16990 0.18609 Eigenvalues --- 0.19054 0.19516 0.20839 0.21779 0.22119 Eigenvalues --- 0.22334 0.22842 0.23003 0.23470 0.23837 Eigenvalues --- 0.24099 0.24509 0.24737 0.24920 0.25016 Eigenvalues --- 0.25066 0.25323 0.25732 0.25922 0.26874 Eigenvalues --- 0.27243 0.28549 0.29474 0.30386 0.30725 Eigenvalues --- 0.32790 0.33654 0.34452 0.34501 0.34533 Eigenvalues --- 0.34630 0.34714 0.34810 0.34864 0.35349 Eigenvalues --- 0.35420 0.35461 0.35480 0.35501 0.35506 Eigenvalues --- 0.35722 0.35910 0.36007 0.36661 0.37085 Eigenvalues --- 0.39482 0.40875 0.41598 0.42091 0.42444 Eigenvalues --- 0.42850 0.44047 0.45450 0.45740 0.46649 Eigenvalues --- 0.46842 0.46978 0.47033 0.47608 0.47796 Eigenvalues --- 0.48086 0.48535 0.49364 0.51291 0.51625 Eigenvalues --- 0.52789 0.53950 0.54335 0.56571 0.59655 Eigenvalues --- 0.63712 0.67931 1.26642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.36101820D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13753682D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 -0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11770 D3 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11195 -0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 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3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.231241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963369 7.974694 6.690760 2 9 0 -2.005711 10.809884 2.800686 3 9 0 2.376889 9.376354 -0.045202 4 8 0 1.082207 8.429154 4.468246 5 7 0 1.113720 11.197467 5.094416 6 7 0 2.110734 10.925703 5.960560 7 7 0 2.709651 12.600590 4.564308 8 7 0 -0.487483 7.381421 6.489829 9 7 0 3.762018 4.214155 11.976209 10 6 0 3.041265 11.791826 5.602516 11 6 0 1.488440 12.192853 4.270750 12 6 0 -0.111225 10.433389 5.111897 13 6 0 -0.056024 9.193825 4.178893 14 6 0 -1.351082 8.339114 4.375552 15 6 0 -1.359630 7.114134 3.454088 16 6 0 -1.472869 7.892047 5.805470 17 6 0 -2.183143 7.278346 8.048181 18 6 0 -0.863337 7.033938 7.768627 19 6 0 2.979131 4.695361 11.264642 20 6 0 0.124099 6.441113 8.680366 21 6 0 -0.114177 6.366122 10.060067 22 6 0 0.815965 5.792561 10.910353 23 6 0 2.015205 5.286084 10.390445 24 6 0 2.268719 5.363283 9.014986 25 6 0 1.329029 5.936176 8.173044 26 6 0 0.063088 9.648904 2.729766 27 6 0 1.179776 9.297359 1.971191 28 6 0 1.290973 9.730398 0.659126 29 6 0 0.322977 10.513908 0.051135 30 6 0 -0.795757 10.871926 0.795770 31 6 0 -0.904811 10.438425 2.106545 32 1 0 3.992241 11.845001 6.115358 33 1 0 0.847716 12.585404 3.493346 34 1 0 0.913503 7.994711 5.326201 35 1 0 -2.211896 8.970706 4.138442 36 1 0 -2.733198 7.070684 8.954776 37 1 0 -1.027571 6.775042 10.479595 38 1 0 0.624887 5.741301 11.976809 39 1 0 3.197417 4.971985 8.613617 40 1 0 1.520193 5.990273 7.107168 41 1 0 1.956278 8.687231 2.415418 42 1 0 0.444787 10.833880 -0.977523 43 1 0 -1.585661 11.482755 0.372739 44 1 0 -0.939449 11.086301 4.831004 45 1 0 -0.257525 10.108583 6.143627 46 1 0 -0.475107 6.499504 3.636290 47 1 0 -2.250835 6.507572 3.634404 48 1 0 -1.360406 7.421565 2.405470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907962 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436656 3.891307 5.597117 2.838421 0.000000 6 N 5.915079 5.190697 6.208099 3.085065 1.348369 7 N 7.622589 5.343373 5.635070 4.478692 2.190152 8 N 2.553891 5.260148 7.408847 2.765587 4.367291 9 N 9.343899 12.687024 13.156034 9.017601 10.155748 10 C 7.197944 5.855462 6.178399 4.053645 2.080111 11 C 6.593020 4.035193 5.229670 3.790707 1.345227 12 C 4.083224 3.012064 5.822689 2.419819 1.443817 13 C 4.030932 2.883121 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713299 3.808271 5.596807 2.953025 5.047944 16 C 1.735557 4.222135 7.159201 2.933439 4.256975 17 C 1.713547 6.327673 9.523570 4.980241 5.912151 18 C 2.541053 6.343755 8.777352 4.077290 5.328708 19 C 8.184603 11.570419 12.255079 7.983141 9.155808 20 C 3.980310 7.628427 9.477671 4.755233 6.038319 21 C 4.696555 8.719148 10.834361 6.079137 7.036144 22 C 6.070423 9.944953 11.632035 6.965863 7.945236 23 C 6.760362 10.211982 11.214449 6.769182 7.987806 24 C 6.292554 9.303427 9.909766 5.610725 7.123384 25 C 4.977690 7.983468 8.970642 4.472292 6.099630 26 C 5.258507 2.373359 3.623314 2.355569 3.015534 27 C 6.417899 3.622586 2.346308 2.645483 3.656406 28 C 7.586998 4.076727 1.341878 4.030659 4.674987 29 C 7.831494 3.615303 2.349865 4.943025 5.150457 30 C 6.916892 2.342547 3.606890 4.793846 4.714916 31 C 5.596665 1.353438 4.065411 3.682803 3.684832 32 H 7.980656 6.930653 6.830526 4.780093 3.122100 33 H 6.782806 3.431369 5.015744 4.275491 2.135545 34 H 4.110056 4.777576 5.736062 0.976365 3.217368 35 H 2.840964 2.283567 6.222892 3.354573 4.114859 36 H 2.448669 7.237657 10.603241 6.044147 6.836044 37 H 4.420605 8.729396 11.363473 6.582064 7.289933 38 H 6.768009 10.807952 12.681163 7.988256 8.796365 39 H 7.118211 9.743910 9.749199 5.797434 7.448704 40 H 4.920737 7.362503 7.959640 3.619929 5.597433 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865271 4.503374 2.593573 5.987103 6.119486 43 H 7.356763 2.554236 4.507039 5.763260 5.446309 44 H 4.151752 2.309873 6.139984 3.358440 2.072980 45 H 3.489187 3.837087 6.765937 2.724383 2.041280 46 H 4.206831 4.649769 5.473895 2.615516 5.169270 47 H 3.464313 4.389198 6.571548 3.936615 5.953736 48 H 4.608596 3.471789 4.877947 3.352109 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426374 6.416309 0.000000 9 N 9.162950 11.241711 7.628250 0.000000 10 C 1.320702 1.357182 5.717610 9.927968 0.000000 11 C 2.201903 1.320524 5.654951 11.322672 2.084632 12 C 2.428930 3.599160 3.369685 10.039903 3.467600 13 C 3.296753 4.404947 2.968398 10.008631 4.285967 14 C 4.602919 5.889428 2.476519 10.046346 5.720085 15 C 5.731831 6.920465 3.169827 10.357012 6.772328 16 C 4.697800 6.419060 1.303868 8.888698 5.968825 17 C 6.008223 8.025153 2.305287 7.756520 7.324426 18 C 5.221115 7.349934 1.377438 6.859215 6.524987 19 C 8.228278 10.366279 6.483145 1.162239 9.078730 20 C 5.608531 7.846412 2.461030 5.390396 6.827383 21 C 6.522727 8.777584 3.730522 4.829849 7.698367 22 C 7.247483 9.497767 4.874883 3.508082 8.313619 23 C 7.172050 9.377000 5.086127 2.591339 8.142588 24 C 6.347834 8.507736 4.248052 3.509883 7.319013 25 C 5.513758 7.703474 2.867344 4.832066 6.620272 26 C 4.032506 4.368329 4.425232 11.345277 4.659866 27 C 4.408316 4.469464 5.183499 11.515525 4.782680 28 C 5.495995 5.049861 6.532817 12.830097 5.634724 29 C 6.187645 5.515359 7.205977 13.918380 6.311893 30 C 5.926688 5.429369 6.685878 13.787728 6.218823 31 C 4.917762 4.876464 5.360281 12.567065 5.442888 32 H 2.099795 2.149816 6.334959 9.624572 1.081753 33 H 3.230629 2.148021 6.151675 12.269064 3.144841 34 H 3.229007 5.002075 1.921696 8.162675 4.361399 35 H 5.082052 6.130175 3.320911 10.942715 6.139864 36 H 6.876786 8.915194 3.348994 7.712110 8.177485 37 H 6.891925 9.104640 4.071563 5.633663 8.093791 38 H 8.079667 10.312190 5.833894 3.489092 9.114787 39 H 6.608052 8.650459 4.888184 3.492865 7.456631 40 H 5.101168 7.181730 2.519358 5.646940 6.183499 41 H 4.195550 4.527657 4.927264 10.708774 4.579662 42 H 7.135881 6.242016 8.279489 14.920588 7.138366 43 H 6.722900 6.104794 7.446188 14.699345 6.989602 44 H 3.256579 3.959815 4.084374 10.971971 4.115712 45 H 2.511941 4.184314 2.758650 9.215206 3.742743 46 H 5.628502 6.944577 2.986740 9.629658 6.651284 47 H 6.629794 7.911765 3.467921 10.535648 7.733248 48 H 6.080005 6.931684 4.176793 11.319265 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374608 1.552438 0.000000 14 C 4.788025 2.542723 1.564091 0.000000 15 C 5.879781 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965390 2.519489 1.503118 2.479308 17 C 7.204296 4.782144 4.813012 3.912257 4.670207 18 C 6.661863 4.379516 4.266504 3.668015 4.343730 19 C 10.360940 8.962786 8.925031 8.915561 9.256352 20 C 7.374867 5.359815 5.279501 4.930516 5.474340 21 C 8.368715 6.405237 6.525910 6.142991 6.763848 22 C 9.246637 7.484587 7.592200 7.340616 7.878810 23 C 9.242922 7.673299 7.625208 7.538688 7.927441 24 C 8.352224 6.826728 6.592820 6.594155 6.866876 25 C 7.375590 5.627599 5.337030 5.232404 5.557429 26 C 3.298173 2.514032 1.523567 2.534569 2.995634 27 C 3.710408 3.580682 2.532167 3.620004 3.662518 28 C 4.375672 4.720967 3.806715 4.767385 4.656431 29 C 4.688529 5.079993 4.350247 5.121795 5.096049 30 C 4.363243 4.392021 3.848214 4.420222 4.637414 31 C 3.672799 3.108368 2.562049 3.123245 3.615749 32 H 3.129313 4.453988 5.212205 6.623388 7.622728 33 H 1.081194 2.858398 3.576245 4.862507 5.899891 34 H 4.366799 2.653892 1.922023 2.480059 3.073655 35 H 4.908383 2.738591 2.167765 1.093678 2.154428 36 H 8.123974 5.740231 5.872312 4.948581 5.669757 37 H 8.615843 6.560135 6.818596 6.309541 7.041519 38 H 10.087200 8.347728 8.555177 8.272375 8.857751 39 H 8.597793 7.282588 6.933656 7.070190 7.209453 40 H 6.820432 5.136528 4.617575 4.606843 4.785545 41 H 3.993810 3.820293 2.723205 3.860304 3.814278 42 H 5.520904 6.127853 5.434079 6.172877 6.060660 43 H 5.014860 5.072943 4.697425 5.095098 5.350762 44 H 2.726351 1.091399 2.187957 2.814945 4.224993 45 H 3.301552 1.091499 2.176595 2.730014 4.173126 46 H 6.055764 4.217260 2.780182 2.167488 1.092404 47 H 6.834438 4.708817 3.511356 2.171037 1.093014 48 H 5.861773 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608063 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228159 0.000000 21 C 4.719756 3.026625 2.501583 3.716314 1.402132 22 C 5.975486 4.403889 3.772467 2.451255 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941786 3.762217 2.451888 2.423444 25 C 4.157099 3.761962 2.484975 3.717585 1.401496 26 C 3.860785 6.241044 5.752081 10.290044 6.760421 27 C 4.869612 7.232941 6.550393 10.525411 7.367878 28 C 6.123987 8.525267 7.902972 11.860795 8.747645 29 C 6.573552 8.983442 8.548522 12.909430 9.544153 30 C 5.868155 8.211949 7.959614 12.727804 9.090935 31 C 4.526453 6.850056 6.606923 11.486450 7.762235 32 H 6.751985 7.919943 7.032515 8.868983 7.123468 33 H 5.723515 7.622170 7.212801 11.277799 8.073482 34 H 2.436187 4.184683 3.169494 7.100536 3.779848 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603661 2.938675 37 H 4.826327 2.738692 2.728249 4.582034 2.162193 38 H 6.863798 5.067708 4.646990 2.672758 3.406914 39 H 6.182558 5.881279 4.631995 2.674342 3.407062 40 H 3.777511 4.032287 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272198 9.761661 6.903007 42 H 7.638113 10.050431 9.625273 13.927487 10.614804 43 H 6.513099 8.771912 8.660998 13.621291 9.867021 44 H 3.381919 5.137852 5.005704 9.878820 6.125888 45 H 2.550380 3.917342 3.530025 8.124266 4.475603 46 H 2.764063 4.794660 4.184801 8.566122 5.079879 47 H 2.689894 4.481083 4.392496 9.426409 5.577318 48 H 3.434240 5.704174 5.400073 10.234681 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033767 9.075252 9.029450 7.920565 6.709414 27 C 8.700367 9.608568 9.363338 8.141118 7.055693 28 C 10.083180 10.991808 10.722640 9.478823 8.417633 29 C 10.843153 11.851445 11.708762 10.519766 9.377269 30 C 10.324438 11.432514 11.452551 10.358170 9.126911 31 C 8.970356 10.102087 10.183129 9.140838 7.877988 32 H 7.901995 8.349415 8.074926 7.306917 6.800072 33 H 9.095413 10.057619 10.110048 9.201456 8.145150 34 H 5.110570 6.003477 5.847818 4.729499 3.537619 35 H 6.800730 8.070150 8.398355 7.541226 6.166404 36 H 2.928711 4.249051 5.271932 5.285642 4.289510 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253181 9.046731 8.670198 7.395982 6.411864 42 H 11.920642 12.917981 12.746566 11.537088 10.416442 43 H 11.053937 12.214230 12.317443 11.269100 10.005234 44 H 7.092551 8.250069 8.560367 7.781452 6.545152 45 H 5.418954 6.519363 6.815956 6.094627 4.903536 46 H 6.435292 7.421498 7.300182 6.144099 4.914711 47 H 6.773070 7.928174 8.083021 7.119441 5.808716 48 H 7.826871 8.928789 8.928318 7.816187 6.534857 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632347 5.619124 6.445065 7.211803 7.222868 33 H 3.133964 3.638469 4.047263 4.051575 3.593595 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295011 8.309026 9.596137 10.023513 9.207198 37 H 8.337174 9.144802 10.514342 11.160460 10.517350 38 H 10.054491 10.633242 12.018591 12.848760 12.383747 39 H 8.143543 8.179337 9.463137 10.596764 10.577026 40 H 5.888157 6.118085 7.457770 8.466653 8.308304 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736128 3.983712 4.921161 4.976796 4.043478 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321168 3.652284 4.735105 5.441113 5.223929 47 H 4.005068 4.724223 5.637668 5.959451 5.405800 48 H 2.663182 3.187432 3.925588 4.235476 3.849019 31 32 33 34 35 31 C 0.000000 32 H 6.483068 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432177 4.992608 4.943495 0.000000 35 H 2.826885 7.117660 4.779478 3.483024 0.000000 36 H 7.847481 8.722839 8.547649 5.226740 5.203740 37 H 9.140209 8.363585 9.278183 5.640287 6.814234 38 H 11.037440 9.107735 10.902318 7.027927 8.939597 39 H 9.436749 7.356045 9.471136 5.015999 8.079457 40 H 7.118493 6.432150 7.550344 2.749126 5.623594 41 H 3.368667 5.273160 4.193637 3.168536 4.519165 42 H 3.389583 7.994733 4.818595 6.929466 6.058257 43 H 2.135477 8.013856 4.107961 6.553552 4.569801 44 H 2.800647 5.152355 2.688977 3.638211 2.564080 45 H 4.101928 4.590910 3.792122 2.551068 3.022432 46 H 4.247335 7.394411 6.229644 2.649468 3.061933 47 H 4.426933 8.580168 6.823558 3.884172 2.514478 48 H 3.065675 7.872794 5.720533 3.745641 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306868 0.000000 38 H 4.709212 2.457823 0.000000 39 H 6.300247 4.958166 4.303582 0.000000 40 H 4.761542 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808563 10.093132 7.332199 5.429206 42 H 11.086559 12.243674 13.920543 11.572758 9.485739 43 H 9.717745 11.163447 13.134126 11.540365 9.228555 44 H 6.028948 7.106427 9.059730 8.294980 6.099203 45 H 4.822898 5.523231 7.340151 6.664991 4.587938 46 H 5.806162 6.871096 8.446841 6.371384 4.035782 47 H 5.371790 6.958775 8.857352 7.538836 5.152509 48 H 6.700828 8.106804 9.918428 8.081787 5.696703 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976521 4.522266 0.000000 45 H 4.562972 7.192362 6.079099 1.773114 0.000000 46 H 3.491176 6.396896 6.059445 4.762527 4.399946 47 H 4.892509 6.874095 5.986097 4.910839 4.820453 48 H 3.549987 5.132957 4.547086 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307194 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916096572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000018 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 2858 2397. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2776 383. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000068 -0.000000311 -0.000000306 2 9 0.000000184 0.000000411 0.000000211 3 9 0.000000425 0.000001056 0.000000274 4 8 0.000000181 0.000000282 -0.000000191 5 7 -0.000000001 0.000000121 0.000000605 6 7 -0.000000218 0.000000142 0.000000578 7 7 0.000000099 0.000000316 0.000000865 8 7 -0.000000125 -0.000000149 -0.000000322 9 7 -0.000000410 -0.000001068 -0.000000555 10 6 -0.000000099 -0.000000122 0.000000855 11 6 -0.000000197 0.000000055 0.000000804 12 6 0.000000080 0.000000032 0.000000247 13 6 0.000000034 0.000000391 0.000000014 14 6 0.000000103 0.000000002 -0.000000204 15 6 0.000000195 0.000000334 -0.000000350 16 6 -0.000000000 -0.000000156 -0.000000149 17 6 -0.000000160 -0.000000517 -0.000000479 18 6 -0.000000040 -0.000000495 -0.000000339 19 6 -0.000000270 -0.000001019 -0.000000441 20 6 -0.000000157 -0.000000583 -0.000000462 21 6 -0.000000310 -0.000000850 -0.000000487 22 6 -0.000000301 -0.000001007 -0.000000483 23 6 -0.000000299 -0.000000846 -0.000000441 24 6 -0.000000209 -0.000000564 -0.000000429 25 6 -0.000000194 -0.000000418 -0.000000389 26 6 0.000000201 0.000000431 0.000000156 27 6 0.000000216 0.000000663 0.000000247 28 6 0.000000271 0.000000906 0.000000338 29 6 0.000000426 0.000000973 0.000000327 30 6 0.000000247 0.000000826 0.000000393 31 6 0.000000144 0.000000576 0.000000271 32 1 -0.000000112 0.000000009 0.000000887 33 1 0.000000033 0.000000407 0.000000760 34 1 -0.000000051 -0.000000086 0.000000223 35 1 0.000000110 0.000000192 -0.000000104 36 1 -0.000000257 -0.000000737 -0.000000473 37 1 -0.000000353 -0.000000974 -0.000000417 38 1 -0.000000426 -0.000001196 -0.000000486 39 1 -0.000000138 -0.000000473 -0.000000422 40 1 -0.000000042 -0.000000265 -0.000000352 41 1 0.000000209 0.000000610 0.000000148 42 1 0.000000423 0.000001179 0.000000422 43 1 0.000000301 0.000000879 0.000000377 44 1 -0.000000025 0.000000088 0.000000396 45 1 -0.000000061 -0.000000136 0.000000214 46 1 0.000000189 0.000000326 -0.000000440 47 1 0.000000189 0.000000247 -0.000000577 48 1 0.000000264 0.000000519 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001196 RMS 0.000000454 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 0.000000044 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 86 DE= 2.59D-11 DEPred=-1.23D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 7.79D-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 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 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 --- 0.00208 0.00313 0.00332 0.00399 0.00773 Eigenvalues --- 0.00958 0.00982 0.01154 0.01456 0.01653 Eigenvalues --- 0.01805 0.01901 0.02039 0.02076 0.02078 Eigenvalues --- 0.02139 0.02153 0.02175 0.02185 0.02194 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02262 0.02267 0.02287 0.02293 0.02423 Eigenvalues --- 0.02448 0.02502 0.03159 0.04620 0.04738 Eigenvalues --- 0.04907 0.05033 0.05496 0.05556 0.05596 Eigenvalues --- 0.05695 0.05923 0.06074 0.06672 0.07357 Eigenvalues --- 0.07502 0.08486 0.08842 0.09789 0.12730 Eigenvalues --- 0.15076 0.15366 0.15765 0.15916 0.15945 Eigenvalues --- 0.15969 0.16002 0.16002 0.16009 0.16026 Eigenvalues --- 0.16033 0.16053 0.16159 0.17010 0.18559 Eigenvalues --- 0.19225 0.19525 0.20920 0.21773 0.22122 Eigenvalues --- 0.22234 0.22815 0.23006 0.23471 0.23843 Eigenvalues --- 0.24097 0.24514 0.24748 0.24921 0.25024 Eigenvalues --- 0.25063 0.25340 0.25741 0.25946 0.26897 Eigenvalues --- 0.27269 0.28536 0.29474 0.30389 0.30765 Eigenvalues --- 0.32775 0.33643 0.34453 0.34493 0.34535 Eigenvalues --- 0.34641 0.34711 0.34810 0.34891 0.35349 Eigenvalues --- 0.35420 0.35460 0.35479 0.35501 0.35506 Eigenvalues --- 0.35722 0.35911 0.36008 0.36685 0.37067 Eigenvalues --- 0.39468 0.40822 0.41615 0.42110 0.42450 Eigenvalues --- 0.42919 0.44067 0.45492 0.45851 0.46631 Eigenvalues --- 0.46859 0.46953 0.47049 0.47608 0.47824 Eigenvalues --- 0.48088 0.48552 0.49499 0.51424 0.51727 Eigenvalues --- 0.52728 0.53938 0.54326 0.56566 0.59691 Eigenvalues --- 0.63795 0.67970 1.26624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.18179650D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08470774D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.199989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974693 6.690762 2 9 0 -2.005713 10.809889 2.800684 3 9 0 2.376881 9.376343 -0.045206 4 8 0 1.082203 8.429158 4.468246 5 7 0 1.113725 11.197464 5.094418 6 7 0 2.110725 10.925705 5.960580 7 7 0 2.709678 12.600562 4.564307 8 7 0 -0.487485 7.381428 6.489831 9 7 0 3.762027 4.214167 11.976207 10 6 0 3.041270 11.791813 5.602534 11 6 0 1.488466 12.192832 4.270738 12 6 0 -0.111225 10.433395 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351087 8.339120 4.375555 15 6 0 -1.359639 7.114140 3.454090 16 6 0 -1.472872 7.892053 5.805473 17 6 0 -2.183145 7.278344 8.048181 18 6 0 -0.863338 7.033940 7.768628 19 6 0 2.979138 4.695371 11.264640 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114191 6.366091 10.060063 22 6 0 0.815954 5.792533 10.910347 23 6 0 2.015210 5.286091 10.390443 24 6 0 2.268737 5.363322 9.014989 25 6 0 1.329045 5.936213 8.173048 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297355 1.971189 28 6 0 1.290967 9.730391 0.659123 29 6 0 0.322971 10.513903 0.051132 30 6 0 -0.795761 10.871924 0.795767 31 6 0 -0.904815 10.438426 2.106542 32 1 0 3.992238 11.844988 6.115388 33 1 0 0.847757 12.585374 3.493319 34 1 0 0.913497 7.994716 5.326202 35 1 0 -2.211900 8.970714 4.138447 36 1 0 -2.733201 7.070679 8.954776 37 1 0 -1.027598 6.774982 10.479589 38 1 0 0.624864 5.741247 11.976801 39 1 0 3.197448 4.972052 8.613622 40 1 0 1.520221 5.990333 7.107175 41 1 0 1.956271 8.687226 2.415416 42 1 0 0.444781 10.833871 -0.977527 43 1 0 -1.585664 11.482754 0.372735 44 1 0 -0.939445 11.086312 4.830999 45 1 0 -0.257530 10.108590 6.143624 46 1 0 -0.475116 6.499510 3.636289 47 1 0 -2.250845 6.507580 3.634409 48 1 0 -1.360419 7.421572 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907968 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436661 3.891314 5.597122 2.838415 0.000000 6 N 5.915073 5.190705 6.208125 3.085071 1.348369 7 N 7.622596 5.343387 5.635064 4.478673 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367285 9 N 9.343900 12.687025 13.156027 9.017598 10.155735 10 C 7.197941 5.855474 6.178419 4.053640 2.080111 11 C 6.593032 4.035205 5.229652 3.790686 1.345227 12 C 4.083232 3.012064 5.822690 2.419818 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875091 2.436718 3.842159 15 C 3.713295 3.808269 5.596804 2.953028 5.047944 16 C 1.735557 4.222137 7.159200 2.933438 4.256973 17 C 1.713547 6.327679 9.523568 4.980241 5.912155 18 C 2.541054 6.343759 8.777350 4.077289 5.328707 19 C 8.184604 11.570420 12.255073 7.983138 9.155797 20 C 3.980310 7.628430 9.477668 4.755232 6.038314 21 C 4.696554 8.719162 10.834367 6.079146 7.036162 22 C 6.070422 9.944964 11.632039 6.965870 7.945249 23 C 6.760363 10.211984 11.214443 6.769179 7.987796 24 C 6.292556 9.303419 9.909751 5.610712 7.123352 25 C 4.977692 7.983459 8.970627 4.472277 6.099597 26 C 5.258509 2.373359 3.623314 2.355569 3.015539 27 C 6.417899 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341879 4.030659 4.674993 29 C 7.831496 3.615303 2.349865 4.943025 5.150464 30 C 6.916896 2.342547 3.606890 4.793846 4.714924 31 C 5.596669 1.353438 4.065411 3.682803 3.684839 32 H 7.980649 6.930665 6.830557 4.780092 3.122100 33 H 6.782826 3.431382 5.015701 4.275463 2.135545 34 H 4.110054 4.777576 5.736062 0.976365 3.217361 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237663 10.603239 6.044147 6.836048 37 H 4.420603 8.729419 11.363488 6.582082 7.289971 38 H 6.768008 10.807969 12.681172 7.988267 8.796390 39 H 7.118213 9.743895 9.749175 5.797412 7.448655 40 H 4.920741 7.362485 7.959615 3.619899 5.597378 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865273 4.503374 2.593573 5.987103 6.119493 43 H 7.356768 2.554236 4.507039 5.763260 5.446317 44 H 4.151767 2.309873 6.139982 3.358440 2.072981 45 H 3.489192 3.837084 6.765938 2.724384 2.041279 46 H 4.206827 4.649767 5.473889 2.615519 5.169268 47 H 3.464305 4.389197 6.571546 3.936617 5.953736 48 H 4.608591 3.471784 4.877946 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426364 6.416295 0.000000 9 N 9.162932 11.241678 7.628251 0.000000 10 C 1.320702 1.357182 5.717595 9.927936 0.000000 11 C 2.201903 1.320524 5.654941 11.322650 2.084633 12 C 2.428929 3.599160 3.369686 10.039904 3.467600 13 C 3.296759 4.404940 2.968398 10.008631 4.285968 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731836 6.920458 3.169829 10.357016 6.772328 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008214 8.025154 2.305287 7.756522 7.324418 18 C 5.221104 7.349925 1.377438 6.859216 6.524974 19 C 8.228260 10.366249 6.483145 1.162239 9.078700 20 C 5.608517 7.846397 2.461030 5.390397 6.827364 21 C 6.522737 8.777596 3.730525 4.829849 7.698373 22 C 7.247488 9.497772 4.874885 3.508082 8.313620 23 C 7.172033 9.376974 5.086128 2.591339 8.142560 24 C 6.347794 8.507681 4.248051 3.509883 7.318958 25 C 5.513717 7.703422 2.867341 4.832066 6.620219 26 C 4.032521 4.368329 4.425232 11.345275 4.659878 27 C 4.408337 4.469458 5.183497 11.515521 4.782694 28 C 5.496019 5.049860 6.532815 12.830092 5.634743 29 C 6.187667 5.515366 7.205976 13.918376 6.311914 30 C 5.926706 5.429381 6.685878 13.787726 6.218842 31 C 4.917776 4.876473 5.360282 12.567064 5.442903 32 H 2.099795 2.149816 6.334942 9.624532 1.081753 33 H 3.230629 2.148021 6.151667 12.269045 3.144841 34 H 3.229007 5.002056 1.921693 8.162673 4.361390 35 H 5.082051 6.130178 3.320910 10.942715 6.139865 36 H 6.876776 8.915197 3.348994 7.712113 8.177477 37 H 6.891953 9.104679 4.071568 5.633662 8.093821 38 H 8.079685 10.312212 5.833897 3.489092 9.114803 39 H 6.607995 8.650378 4.888181 3.492866 7.456553 40 H 5.101105 7.181651 2.519353 5.646940 6.183421 41 H 4.195573 4.527643 4.927261 10.708769 4.579672 42 H 7.135904 6.242025 8.279488 14.920584 7.138389 43 H 6.722916 6.104811 7.446189 14.699344 6.989622 44 H 3.256576 3.959820 4.084380 10.971974 4.115712 45 H 2.511934 4.184314 2.758650 9.215209 3.742739 46 H 5.628509 6.944564 2.986744 9.629663 6.651283 47 H 6.629796 7.911759 3.467922 10.535652 7.733247 48 H 6.080014 6.931680 4.176794 11.319269 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879772 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204304 4.782152 4.813014 3.912256 4.670203 18 C 6.661860 4.379521 4.266506 3.668016 4.343729 19 C 10.360921 8.962786 8.925031 8.915562 9.256355 20 C 7.374860 5.359820 5.279502 4.930517 5.474340 21 C 8.368733 6.405259 6.525921 6.142995 6.763845 22 C 9.246648 7.484605 7.592210 7.340619 7.878808 23 C 9.242906 7.673301 7.625208 7.538688 7.927444 24 C 8.352182 6.826713 6.592810 6.594153 6.866882 25 C 7.375548 5.627583 5.337018 5.232401 5.557436 26 C 3.298164 2.514032 1.523566 2.534569 2.995632 27 C 3.710392 3.580683 2.532167 3.620003 3.662515 28 C 4.375659 4.720968 3.806714 4.767384 4.656428 29 C 4.688524 5.079993 4.350247 5.121795 5.096047 30 C 4.363246 4.392022 3.848214 4.420222 4.637411 31 C 3.672802 3.108368 2.562049 3.123246 3.615747 32 H 3.129314 4.453988 5.212209 6.623387 7.622730 33 H 1.081194 2.858400 3.576230 4.862503 5.899876 34 H 4.366780 2.653892 1.922023 2.480057 3.073656 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123984 5.740239 5.872315 4.948580 5.669753 37 H 8.615886 6.560173 6.818617 6.309548 7.041513 38 H 10.087227 8.347755 8.555192 8.272380 8.857747 39 H 8.597728 7.282561 6.933638 7.070186 7.209463 40 H 6.820364 5.136493 4.617551 4.606838 4.785558 41 H 3.993787 3.820294 2.723204 3.860303 3.814276 42 H 5.520900 6.127853 5.434079 6.172877 6.060657 43 H 5.014869 5.072943 4.697424 5.095098 5.350759 44 H 2.726359 1.091399 2.187958 2.814950 4.224996 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055749 4.217260 2.780182 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716314 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550392 10.525408 7.367876 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959616 12.727803 9.090936 31 C 4.526454 6.850060 6.606925 11.486449 7.762237 32 H 6.751975 7.919930 7.032497 8.868945 7.123444 33 H 5.723516 7.622185 7.212804 11.277782 8.073479 34 H 2.436185 4.184681 3.169492 7.100535 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761656 6.903004 42 H 7.638113 10.050432 9.625273 13.927484 10.614803 43 H 6.513101 8.771917 8.661001 13.621291 9.867023 44 H 3.381927 5.137867 5.005715 9.878824 6.125897 45 H 2.550380 3.917349 3.530031 8.124270 4.475609 46 H 2.764064 4.794657 4.184801 8.566127 5.079881 47 H 2.689893 4.481076 4.392493 9.426412 5.577317 48 H 3.434239 5.704170 5.400073 10.234685 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033777 9.075261 9.029449 7.920554 6.709402 27 C 8.700375 9.608574 9.363335 8.141104 7.055679 28 C 10.083187 10.991814 10.722637 9.478810 8.417619 29 C 10.843162 11.851453 11.708760 10.519754 9.377257 30 C 10.324449 11.432523 11.452550 10.358159 9.126901 31 C 8.970367 10.102096 10.183129 9.140829 7.877978 32 H 7.901995 8.349409 8.074891 7.306855 6.800014 33 H 9.095436 10.057635 10.110035 9.201417 8.145112 34 H 5.110577 6.003482 5.847817 4.729488 3.537604 35 H 6.800734 8.070153 8.398355 7.541224 6.166400 36 H 2.928706 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253187 9.046735 8.670193 7.395967 6.411849 42 H 11.920650 12.917988 12.746563 11.537075 10.416429 43 H 11.053949 12.214240 12.317443 11.269091 10.005225 44 H 7.092577 8.250091 8.560372 7.781441 6.545140 45 H 5.418980 6.519384 6.815960 6.094615 4.903520 46 H 6.435289 7.421497 7.300186 6.144109 4.914721 47 H 6.773060 7.928167 8.083023 7.119452 5.808727 48 H 7.826869 8.928789 8.928321 7.816194 6.534863 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632362 5.619146 6.445093 7.211832 7.222891 33 H 3.133941 3.638432 4.047226 4.051549 3.593584 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295013 8.309025 9.596137 10.023515 9.207201 37 H 8.337194 9.144818 10.514359 11.160479 10.517371 38 H 10.054505 10.633254 12.018602 12.848773 12.383761 39 H 8.143524 8.179315 9.463114 10.596743 10.577007 40 H 5.888133 6.118059 7.457746 8.466630 8.308283 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652279 4.735099 5.441107 5.223924 47 H 4.005067 4.724221 5.637665 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483085 0.000000 33 H 3.099039 4.160671 0.000000 34 H 4.432176 4.992600 4.943474 0.000000 35 H 2.826886 7.117660 4.779483 3.483022 0.000000 36 H 7.847484 8.722825 8.547668 5.226739 5.203740 37 H 9.140230 8.363610 9.278232 5.640301 6.814242 38 H 11.037455 9.107745 10.902350 7.027937 8.939602 39 H 9.436731 7.355958 9.471074 5.015980 8.079452 40 H 7.118473 6.432068 7.550280 2.749096 5.623588 41 H 3.368667 5.273179 4.193595 3.168536 4.519165 42 H 3.389583 7.994764 4.818570 6.929466 6.058259 43 H 2.135477 8.013880 4.107962 6.553552 4.569803 44 H 2.800646 5.152354 2.688990 3.638213 2.564083 45 H 4.101926 4.590904 3.792128 2.551068 3.022426 46 H 4.247331 7.394412 6.229621 2.649471 3.061933 47 H 4.426932 8.580168 6.823550 3.884173 2.514479 48 H 3.065671 7.872803 5.720516 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306853 0.000000 38 H 4.709207 2.457821 0.000000 39 H 6.300255 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808577 10.093142 7.332175 5.429177 42 H 11.086560 12.243692 13.920555 11.572737 9.485717 43 H 9.717750 11.163469 13.134142 11.540347 9.228536 44 H 6.028964 7.106469 9.059761 8.294957 6.099175 45 H 4.822906 5.523272 7.340181 6.664967 4.587905 46 H 5.806159 6.871090 8.446837 6.371398 4.035800 47 H 5.371783 6.958759 8.857340 7.538853 5.152532 48 H 6.700823 8.106800 9.918426 8.081796 5.696713 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079097 1.773114 0.000000 46 H 3.491171 6.396890 6.059440 4.762529 4.399947 47 H 4.892507 6.874093 5.986096 4.910844 4.820451 48 H 3.549987 5.132954 4.547082 4.414829 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918764579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000019 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3282. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1102 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3282. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2813 2691. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000116 -0.000000312 -0.000000308 2 9 0.000000135 0.000000410 0.000000241 3 9 0.000000370 0.000001072 0.000000317 4 8 0.000000057 0.000000176 -0.000000037 5 7 -0.000000055 0.000000046 0.000000384 6 7 -0.000000075 0.000000022 0.000000766 7 7 -0.000000244 0.000000244 0.000000847 8 7 -0.000000080 -0.000000201 -0.000000285 9 7 -0.000000400 -0.000001071 -0.000000543 10 6 -0.000000052 -0.000000101 0.000000736 11 6 0.000000016 0.000000388 0.000000855 12 6 0.000000056 0.000000001 0.000000274 13 6 0.000000155 0.000000243 0.000000170 14 6 0.000000119 0.000000109 -0.000000162 15 6 0.000000181 0.000000315 -0.000000361 16 6 0.000000015 -0.000000133 -0.000000285 17 6 -0.000000142 -0.000000524 -0.000000475 18 6 -0.000000154 -0.000000487 -0.000000243 19 6 -0.000000281 -0.000001029 -0.000000470 20 6 -0.000000212 -0.000000570 -0.000000389 21 6 -0.000000288 -0.000000830 -0.000000476 22 6 -0.000000313 -0.000000980 -0.000000492 23 6 -0.000000328 -0.000000824 -0.000000429 24 6 -0.000000246 -0.000000562 -0.000000495 25 6 -0.000000091 -0.000000517 -0.000000373 26 6 0.000000196 0.000000507 0.000000171 27 6 0.000000274 0.000000631 0.000000210 28 6 0.000000345 0.000000896 0.000000256 29 6 0.000000367 0.000000999 0.000000351 30 6 0.000000287 0.000000808 0.000000372 31 6 0.000000150 0.000000615 0.000000197 32 1 -0.000000128 -0.000000012 0.000000890 33 1 0.000000067 0.000000358 0.000000813 34 1 0.000000026 0.000000031 -0.000000011 35 1 0.000000077 0.000000187 -0.000000124 36 1 -0.000000202 -0.000000750 -0.000000477 37 1 -0.000000335 -0.000000932 -0.000000421 38 1 -0.000000415 -0.000001178 -0.000000473 39 1 -0.000000131 -0.000000503 -0.000000418 40 1 -0.000000060 -0.000000264 -0.000000382 41 1 0.000000216 0.000000610 0.000000164 42 1 0.000000433 0.000001168 0.000000434 43 1 0.000000299 0.000000869 0.000000401 44 1 -0.000000029 0.000000084 0.000000333 45 1 -0.000000139 -0.000000108 0.000000287 46 1 0.000000206 0.000000324 -0.000000429 47 1 0.000000196 0.000000260 -0.000000566 48 1 0.000000271 0.000000512 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001178 RMS 0.000000452 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 0.000000028 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= -1.77D-11 DEPred=-1.20D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 7.90D-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 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 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 --- 0.00216 0.00303 0.00329 0.00411 0.00778 Eigenvalues --- 0.00960 0.00983 0.01144 0.01452 0.01652 Eigenvalues --- 0.01805 0.01901 0.02038 0.02075 0.02078 Eigenvalues --- 0.02139 0.02153 0.02175 0.02184 0.02194 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02262 0.02267 0.02286 0.02293 0.02422 Eigenvalues --- 0.02450 0.02502 0.03161 0.04625 0.04734 Eigenvalues --- 0.04899 0.05033 0.05493 0.05563 0.05596 Eigenvalues --- 0.05790 0.05954 0.06070 0.06677 0.07393 Eigenvalues --- 0.07493 0.08480 0.08830 0.09794 0.12722 Eigenvalues --- 0.15083 0.15357 0.15808 0.15916 0.15936 Eigenvalues --- 0.15969 0.16002 0.16002 0.16009 0.16026 Eigenvalues --- 0.16037 0.16052 0.16158 0.16997 0.18587 Eigenvalues --- 0.19106 0.19530 0.20914 0.21773 0.22131 Eigenvalues --- 0.22280 0.22851 0.23008 0.23472 0.23840 Eigenvalues --- 0.24096 0.24507 0.24744 0.24923 0.25024 Eigenvalues --- 0.25064 0.25333 0.25735 0.25938 0.26890 Eigenvalues --- 0.27269 0.28542 0.29475 0.30370 0.30767 Eigenvalues --- 0.32773 0.33631 0.34453 0.34504 0.34533 Eigenvalues --- 0.34643 0.34714 0.34813 0.34886 0.35351 Eigenvalues --- 0.35420 0.35460 0.35477 0.35500 0.35506 Eigenvalues --- 0.35723 0.35909 0.36008 0.36700 0.37095 Eigenvalues --- 0.39470 0.40834 0.41611 0.42145 0.42446 Eigenvalues --- 0.42884 0.44049 0.45477 0.45827 0.46637 Eigenvalues --- 0.46837 0.46943 0.47055 0.47600 0.47851 Eigenvalues --- 0.48087 0.48550 0.49379 0.51277 0.51635 Eigenvalues --- 0.52772 0.53930 0.54358 0.56577 0.59707 Eigenvalues --- 0.63802 0.67975 1.26652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.24665403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15671114D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 0.00000 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-0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.348659D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963370 7.974695 6.690762 2 9 0 -2.005712 10.809885 2.800685 3 9 0 2.376886 9.376349 -0.045204 4 8 0 1.082205 8.429156 4.468246 5 7 0 1.113722 11.197466 5.094416 6 7 0 2.110731 10.925705 5.960567 7 7 0 2.709661 12.600580 4.564306 8 7 0 -0.487484 7.381424 6.489830 9 7 0 3.762020 4.214157 11.976208 10 6 0 3.041267 11.791821 5.602521 11 6 0 1.488450 12.192846 4.270745 12 6 0 -0.111225 10.433392 5.111896 13 6 0 -0.056025 9.193827 4.178893 14 6 0 -1.351084 8.339116 4.375554 15 6 0 -1.359632 7.114136 3.454090 16 6 0 -1.472870 7.892050 5.805471 17 6 0 -2.183144 7.278346 8.048182 18 6 0 -0.863338 7.033939 7.768628 19 6 0 2.979133 4.695363 11.264641 20 6 0 0.124099 6.441114 8.680366 21 6 0 -0.114183 6.366108 10.060066 22 6 0 0.815960 5.792548 10.910350 23 6 0 2.015207 5.286086 10.390444 24 6 0 2.268726 5.363299 9.014987 25 6 0 1.329035 5.936192 8.173046 26 6 0 0.063086 9.648904 2.729765 27 6 0 1.179774 9.297357 1.971191 28 6 0 1.290971 9.730395 0.659124 29 6 0 0.322975 10.513905 0.051134 30 6 0 -0.795759 10.871925 0.795769 31 6 0 -0.904813 10.438425 2.106544 32 1 0 3.992241 11.844997 6.115368 33 1 0 0.847731 12.585393 3.493335 34 1 0 0.913501 7.994713 5.326202 35 1 0 -2.211897 8.970710 4.138444 36 1 0 -2.733199 7.070683 8.954777 37 1 0 -1.027583 6.775016 10.479592 38 1 0 0.624877 5.741276 11.976806 39 1 0 3.197430 4.972013 8.613619 40 1 0 1.520205 5.990299 7.107171 41 1 0 1.956276 8.687229 2.415418 42 1 0 0.444785 10.833875 -0.977525 43 1 0 -1.585662 11.482753 0.372737 44 1 0 -0.939448 11.086306 4.831001 45 1 0 -0.257527 10.108587 6.143626 46 1 0 -0.475110 6.499507 3.636290 47 1 0 -2.250838 6.507575 3.634407 48 1 0 -1.360411 7.421568 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907964 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436658 3.891310 5.597119 2.838420 0.000000 6 N 5.915077 5.190700 6.208109 3.085068 1.348369 7 N 7.622592 5.343378 5.635067 4.478685 2.190152 8 N 2.553890 5.260148 7.408846 2.765586 4.367289 9 N 9.343900 12.687024 13.156031 9.017600 10.155744 10 C 7.197943 5.855466 6.178406 4.053643 2.080111 11 C 6.593025 4.035198 5.229664 3.790700 1.345227 12 C 4.083227 3.012064 5.822689 2.419819 1.443817 13 C 4.030933 2.883120 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713298 3.808270 5.596805 2.953026 5.047944 16 C 1.735557 4.222135 7.159201 2.933439 4.256975 17 C 1.713547 6.327675 9.523569 4.980241 5.912153 18 C 2.541054 6.343757 8.777352 4.077289 5.328708 19 C 8.184603 11.570420 12.255077 7.983140 9.155805 20 C 3.980310 7.628428 9.477670 4.755232 6.038318 21 C 4.696555 8.719154 10.834364 6.079141 7.036153 22 C 6.070422 9.944958 11.632037 6.965866 7.945243 23 C 6.760362 10.211983 11.214446 6.769181 7.987803 24 C 6.292555 9.303423 9.909759 5.610719 7.123371 25 C 4.977691 7.983464 8.970635 4.472285 6.099617 26 C 5.258508 2.373359 3.623314 2.355569 3.015536 27 C 6.417899 3.622585 2.346308 2.645483 3.656408 28 C 7.586998 4.076726 1.341878 4.030659 4.674990 29 C 7.831495 3.615303 2.349865 4.943025 5.150460 30 C 6.916894 2.342547 3.606890 4.793846 4.714919 31 C 5.596667 1.353438 4.065411 3.682804 3.684835 32 H 7.980654 6.930658 6.830537 4.780092 3.122100 33 H 6.782813 3.431374 5.015729 4.275481 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217366 35 H 2.840965 2.283568 6.222892 3.354573 4.114860 36 H 2.448669 7.237660 10.603240 6.044147 6.836046 37 H 4.420604 8.729406 11.363480 6.582072 7.289951 38 H 6.768008 10.807960 12.681167 7.988261 8.796378 39 H 7.118211 9.743903 9.749189 5.797424 7.448684 40 H 4.920739 7.362495 7.959629 3.619916 5.597410 41 H 6.556614 4.511258 2.589683 2.246042 3.766726 42 H 8.865272 4.503374 2.593573 5.987103 6.119489 43 H 7.356765 2.554236 4.507039 5.763260 5.446312 44 H 4.151758 2.309873 6.139983 3.358440 2.072981 45 H 3.489189 3.837086 6.765938 2.724384 2.041280 46 H 4.206830 4.649768 5.473892 2.615516 5.169269 47 H 3.464311 4.389198 6.571547 3.936615 5.953736 48 H 4.608594 3.471787 4.877946 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426371 6.416304 0.000000 9 N 9.162945 11.241700 7.628250 0.000000 10 C 1.320702 1.357182 5.717605 9.927958 0.000000 11 C 2.201904 1.320524 5.654947 11.322665 2.084632 12 C 2.428930 3.599160 3.369686 10.039904 3.467600 13 C 3.296755 4.404944 2.968398 10.008631 4.285967 14 C 4.602919 5.889427 2.476518 10.046346 5.720085 15 C 5.731833 6.920462 3.169828 10.357012 6.772327 16 C 4.697798 6.419058 1.303868 8.888698 5.968822 17 C 6.008221 8.025154 2.305287 7.756521 7.324424 18 C 5.221112 7.349931 1.377438 6.859215 6.524983 19 C 8.228273 10.366270 6.483145 1.162239 9.078721 20 C 5.608527 7.846407 2.461030 5.390396 6.827377 21 C 6.522734 8.777591 3.730523 4.829850 7.698372 22 C 7.247488 9.497772 4.874884 3.508082 8.313623 23 C 7.172046 9.376992 5.086127 2.591339 8.142579 24 C 6.347819 8.507715 4.248051 3.509883 7.318992 25 C 5.513742 7.703453 2.867342 4.832066 6.620251 26 C 4.032512 4.368328 4.425232 11.345276 4.659870 27 C 4.408324 4.469461 5.183498 11.515523 4.782684 28 C 5.496005 5.049860 6.532817 12.830095 5.634731 29 C 6.187653 5.515361 7.205976 13.918378 6.311900 30 C 5.926695 5.429373 6.685878 13.787727 6.218830 31 C 4.917768 4.876467 5.360281 12.567064 5.442893 32 H 2.099795 2.149816 6.334953 9.624560 1.081753 33 H 3.230629 2.148021 6.151672 12.269058 3.144841 34 H 3.229008 5.002068 1.921695 8.162674 4.361396 35 H 5.082052 6.130176 3.320910 10.942715 6.139864 36 H 6.876783 8.915196 3.348994 7.712111 8.177483 37 H 6.891939 9.104659 4.071565 5.633663 8.093807 38 H 8.079678 10.312203 5.833895 3.489092 9.114798 39 H 6.608029 8.650427 4.888183 3.492866 7.456600 40 H 5.101142 7.181697 2.519356 5.646940 6.183467 41 H 4.195559 4.527651 4.927263 10.708771 4.579665 42 H 7.135890 6.242018 8.279489 14.920586 7.138374 43 H 6.722906 6.104800 7.446188 14.699344 6.989609 44 H 3.256578 3.959817 4.084376 10.971973 4.115712 45 H 2.511939 4.184314 2.758651 9.215208 3.742742 46 H 5.628504 6.944571 2.986741 9.629658 6.651283 47 H 6.629795 7.911762 3.467921 10.535648 7.733247 48 H 6.080008 6.931682 4.176793 11.319265 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879778 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965391 2.519490 1.503118 2.479308 17 C 7.204300 4.782148 4.813013 3.912257 4.670205 18 C 6.661862 4.379518 4.266505 3.668016 4.343729 19 C 10.360934 8.962787 8.925031 8.915561 9.256352 20 C 7.374865 5.359818 5.279501 4.930516 5.474339 21 C 8.368724 6.405247 6.525915 6.142993 6.763846 22 C 9.246643 7.484596 7.592205 7.340617 7.878808 23 C 9.242917 7.673300 7.625208 7.538688 7.927441 24 C 8.352208 6.826722 6.592816 6.594153 6.866877 25 C 7.375573 5.627592 5.337025 5.232402 5.557431 26 C 3.298169 2.514032 1.523567 2.534569 2.995633 27 C 3.710402 3.580682 2.532167 3.620004 3.662517 28 C 4.375667 4.720968 3.806714 4.767384 4.656430 29 C 4.688527 5.079993 4.350247 5.121795 5.096048 30 C 4.363244 4.392022 3.848214 4.420222 4.637413 31 C 3.672801 3.108368 2.562049 3.123245 3.615748 32 H 3.129313 4.453988 5.212206 6.623388 7.622728 33 H 1.081193 2.858398 3.576239 4.862505 5.899885 34 H 4.366792 2.653892 1.922023 2.480058 3.073655 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123978 5.740235 5.872313 4.948580 5.669756 37 H 8.615863 6.560152 6.818606 6.309544 7.041516 38 H 10.087214 8.347741 8.555184 8.272377 8.857748 39 H 8.597767 7.282576 6.933648 7.070188 7.209456 40 H 6.820404 5.136513 4.617565 4.606840 4.785549 41 H 3.993801 3.820293 2.723204 3.860303 3.814277 42 H 5.520903 6.127853 5.434079 6.172877 6.060659 43 H 5.014864 5.072943 4.697425 5.095098 5.350760 44 H 2.726353 1.091399 2.187957 2.814947 4.224994 45 H 3.301553 1.091499 2.176595 2.730013 4.173125 46 H 6.055758 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752082 10.290043 6.760421 27 C 4.869612 7.232941 6.550393 10.525410 7.367877 28 C 6.123987 8.525267 7.902972 11.860793 8.747644 29 C 6.573552 8.983443 8.548522 12.909429 9.544152 30 C 5.868156 8.211951 7.959615 12.727804 9.090935 31 C 4.526453 6.850058 6.606924 11.486450 7.762236 32 H 6.751982 7.919939 7.032509 8.868972 7.123460 33 H 5.723515 7.622176 7.212803 11.277794 8.073481 34 H 2.436186 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738689 2.728249 4.582033 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777509 4.032289 2.684769 4.592372 2.151113 41 H 4.887107 7.130762 6.272197 9.761658 6.903005 42 H 7.638113 10.050431 9.625273 13.927486 10.614803 43 H 6.513100 8.771914 8.660999 13.621291 9.867022 44 H 3.381922 5.137858 5.005709 9.878822 6.125892 45 H 2.550381 3.917345 3.530028 8.124269 4.475606 46 H 2.764064 4.794659 4.184801 8.566123 5.079878 47 H 2.689894 4.481080 4.392494 9.426409 5.577316 48 H 3.434239 5.704172 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033771 9.075256 9.029449 7.920560 6.709408 27 C 8.700370 9.608570 9.363337 8.141112 7.055687 28 C 10.083183 10.991811 10.722639 9.478817 8.417627 29 C 10.843157 11.851449 11.708761 10.519761 9.377264 30 C 10.324443 11.432518 11.452550 10.358165 9.126907 31 C 8.970361 10.102091 10.183129 9.140834 7.877984 32 H 7.901998 8.349416 8.074915 7.306894 6.800050 33 H 9.095424 10.057627 10.110044 9.201441 8.145135 34 H 5.110573 6.003479 5.847817 4.729494 3.537612 35 H 6.800732 8.070151 8.398355 7.541225 6.166402 36 H 2.928708 4.249050 5.271933 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253184 9.046733 8.670196 7.395975 6.411857 42 H 11.920645 12.917984 12.746564 11.537082 10.416436 43 H 11.053942 12.214234 12.317443 11.269096 10.005230 44 H 7.092562 8.250079 8.560370 7.781447 6.545147 45 H 5.418966 6.519373 6.815959 6.094623 4.903530 46 H 6.435290 7.421496 7.300182 6.144102 4.914714 47 H 6.773064 7.928169 8.083020 7.119444 5.808719 48 H 7.826870 8.928788 8.928318 7.816189 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632352 5.619132 6.445075 7.211813 7.222876 33 H 3.133955 3.638455 4.047249 4.051565 3.593591 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295012 8.309026 9.596137 10.023514 9.207200 37 H 8.337183 9.144809 10.514350 11.160468 10.517359 38 H 10.054498 10.633247 12.018596 12.848766 12.383753 39 H 8.143534 8.179327 9.463127 10.596755 10.577017 40 H 5.888146 6.118073 7.457759 8.466643 8.308294 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976795 4.043477 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321166 3.652282 4.735102 5.441110 5.223927 47 H 4.005068 4.724222 5.637666 5.959450 5.405800 48 H 2.663181 3.187432 3.925587 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483074 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432177 4.992605 4.943487 0.000000 35 H 2.826885 7.117660 4.779480 3.483023 0.000000 36 H 7.847482 8.722835 8.547656 5.226739 5.203740 37 H 9.140218 8.363600 9.278204 5.640293 6.814237 38 H 11.037447 9.107744 10.902333 7.027931 8.939599 39 H 9.436741 7.356010 9.471111 5.015990 8.079454 40 H 7.118484 6.432116 7.550317 2.749112 5.623591 41 H 3.368667 5.273166 4.193622 3.168536 4.519165 42 H 3.389583 7.994744 4.818586 6.929466 6.058257 43 H 2.135477 8.013865 4.107962 6.553553 4.569801 44 H 2.800646 5.152355 2.688981 3.638212 2.564081 45 H 4.101927 4.590909 3.792124 2.551068 3.022430 46 H 4.247333 7.394410 6.229635 2.649468 3.061933 47 H 4.426932 8.580168 6.823555 3.884172 2.514479 48 H 3.065673 7.872797 5.720527 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306861 0.000000 38 H 4.709209 2.457822 0.000000 39 H 6.300251 4.958166 4.303582 0.000000 40 H 4.761546 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808569 10.093136 7.332189 5.429193 42 H 11.086560 12.243682 13.920548 11.572749 9.485729 43 H 9.717747 11.163457 13.134133 11.540357 9.228546 44 H 6.028955 7.106446 9.059744 8.294970 6.099190 45 H 4.822902 5.523250 7.340165 6.664982 4.587924 46 H 5.806161 6.871093 8.446838 6.371388 4.035788 47 H 5.371787 6.958767 8.857345 7.538841 5.152517 48 H 6.700826 8.106802 9.918426 8.081790 5.696706 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976520 4.522265 0.000000 45 H 4.562972 7.192362 6.079098 1.773114 0.000000 46 H 3.491173 6.396893 6.059443 4.762527 4.399947 47 H 4.892508 6.874094 5.986096 4.910841 4.820452 48 H 3.549987 5.132956 4.547084 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916966513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000009 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3558. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3249 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2413 2236. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000095 -0.000000322 -0.000000339 2 9 0.000000156 0.000000417 0.000000228 3 9 0.000000410 0.000001056 0.000000296 4 8 0.000000112 0.000000221 -0.000000015 5 7 -0.000000077 0.000000118 0.000000575 6 7 -0.000000113 0.000000019 0.000000546 7 7 0.000000023 0.000000263 0.000000880 8 7 -0.000000090 -0.000000184 -0.000000273 9 7 -0.000000412 -0.000001066 -0.000000561 10 6 -0.000000121 0.000000002 0.000000870 11 6 -0.000000042 0.000000145 0.000000770 12 6 -0.000000007 0.000000030 0.000000302 13 6 0.000000052 0.000000291 0.000000062 14 6 0.000000089 0.000000122 -0.000000176 15 6 0.000000198 0.000000321 -0.000000377 16 6 0.000000040 -0.000000138 -0.000000217 17 6 -0.000000153 -0.000000541 -0.000000422 18 6 -0.000000093 -0.000000467 -0.000000383 19 6 -0.000000154 -0.000001091 -0.000000329 20 6 -0.000000186 -0.000000592 -0.000000409 21 6 -0.000000303 -0.000000849 -0.000000488 22 6 -0.000000432 -0.000000952 -0.000000430 23 6 -0.000000345 -0.000000815 -0.000000506 24 6 -0.000000165 -0.000000570 -0.000000537 25 6 -0.000000194 -0.000000421 -0.000000396 26 6 0.000000182 0.000000469 0.000000177 27 6 0.000000232 0.000000664 0.000000216 28 6 0.000000304 0.000000905 0.000000318 29 6 0.000000378 0.000000977 0.000000347 30 6 0.000000280 0.000000819 0.000000353 31 6 0.000000186 0.000000575 0.000000276 32 1 -0.000000138 -0.000000002 0.000000880 33 1 0.000000031 0.000000382 0.000000757 34 1 0.000000005 0.000000007 0.000000021 35 1 0.000000094 0.000000177 -0.000000110 36 1 -0.000000235 -0.000000722 -0.000000497 37 1 -0.000000334 -0.000000976 -0.000000418 38 1 -0.000000413 -0.000001203 -0.000000466 39 1 -0.000000111 -0.000000488 -0.000000417 40 1 -0.000000041 -0.000000259 -0.000000355 41 1 0.000000224 0.000000602 0.000000149 42 1 0.000000423 0.000001177 0.000000427 43 1 0.000000303 0.000000876 0.000000387 44 1 -0.000000025 0.000000086 0.000000376 45 1 -0.000000084 -0.000000142 0.000000231 46 1 0.000000191 0.000000314 -0.000000433 47 1 0.000000190 0.000000255 -0.000000566 48 1 0.000000262 0.000000511 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001203 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000032 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 88 DE= 1.32D-11 DEPred=-4.35D-12 R=-3.03D+00 Trust test=-3.03D+00 RLast= 4.71D-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 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 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 --- 0.00214 0.00315 0.00328 0.00392 0.00770 Eigenvalues --- 0.00956 0.00977 0.01162 0.01459 0.01654 Eigenvalues --- 0.01805 0.01901 0.02038 0.02075 0.02078 Eigenvalues --- 0.02139 0.02152 0.02175 0.02185 0.02194 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02262 0.02267 0.02288 0.02295 0.02424 Eigenvalues --- 0.02441 0.02503 0.03159 0.04625 0.04741 Eigenvalues --- 0.04900 0.05034 0.05487 0.05553 0.05596 Eigenvalues --- 0.05706 0.05925 0.06070 0.06675 0.07372 Eigenvalues --- 0.07535 0.08482 0.08847 0.09792 0.12744 Eigenvalues --- 0.15093 0.15360 0.15805 0.15916 0.15943 Eigenvalues --- 0.15969 0.16002 0.16003 0.16009 0.16025 Eigenvalues --- 0.16034 0.16052 0.16160 0.17011 0.18516 Eigenvalues --- 0.19210 0.19568 0.21007 0.21736 0.22138 Eigenvalues --- 0.22195 0.22822 0.23008 0.23474 0.23844 Eigenvalues --- 0.24095 0.24527 0.24756 0.24923 0.25026 Eigenvalues --- 0.25060 0.25342 0.25744 0.25958 0.26891 Eigenvalues --- 0.27304 0.28517 0.29475 0.30363 0.30831 Eigenvalues --- 0.32781 0.33611 0.34455 0.34503 0.34534 Eigenvalues --- 0.34647 0.34716 0.34811 0.34879 0.35350 Eigenvalues --- 0.35420 0.35460 0.35479 0.35500 0.35506 Eigenvalues --- 0.35723 0.35912 0.36008 0.36682 0.37110 Eigenvalues --- 0.39453 0.40888 0.41629 0.42215 0.42433 Eigenvalues --- 0.42939 0.44081 0.45501 0.45820 0.46629 Eigenvalues --- 0.46805 0.46951 0.47075 0.47597 0.47848 Eigenvalues --- 0.48088 0.48568 0.49447 0.51333 0.51723 Eigenvalues --- 0.52750 0.53919 0.54376 0.56566 0.59727 Eigenvalues --- 0.63879 0.67983 1.26683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.10033302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13677537D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10934 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 -0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 -0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 -0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 -0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 -0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11769 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11194 0.00000 0.00000 -0.00000 -0.00000 -3.11195 D5 1.26012 0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 -0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00001 -0.00001 -1.57248 D15 2.56493 -0.00000 0.00000 -0.00002 -0.00002 2.56491 D16 0.52385 -0.00000 0.00000 -0.00002 -0.00002 0.52383 D17 1.52624 -0.00000 0.00000 -0.00002 -0.00002 1.52622 D18 -0.61956 -0.00000 0.00000 -0.00002 -0.00002 -0.61958 D19 -2.66063 -0.00000 0.00000 -0.00002 -0.00002 -2.66065 D20 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 3.14047 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.852438D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974692 6.690763 2 9 0 -2.005713 10.809891 2.800684 3 9 0 2.376877 9.376338 -0.045208 4 8 0 1.082202 8.429159 4.468247 5 7 0 1.113727 11.197464 5.094417 6 7 0 2.110724 10.925708 5.960582 7 7 0 2.709684 12.600557 4.564303 8 7 0 -0.487484 7.381431 6.489833 9 7 0 3.762027 4.214167 11.976207 10 6 0 3.041272 11.791812 5.602535 11 6 0 1.488473 12.192827 4.270734 12 6 0 -0.111224 10.433397 5.111894 13 6 0 -0.056028 9.193830 4.178893 14 6 0 -1.351087 8.339122 4.375556 15 6 0 -1.359641 7.114142 3.454092 16 6 0 -1.472872 7.892055 5.805474 17 6 0 -2.183146 7.278342 8.048181 18 6 0 -0.863339 7.033940 7.768629 19 6 0 2.979139 4.695371 11.264640 20 6 0 0.124100 6.441115 8.680367 21 6 0 -0.114196 6.366080 10.060062 22 6 0 0.815949 5.792523 10.910346 23 6 0 2.015211 5.286092 10.390444 24 6 0 2.268743 5.363334 9.014991 25 6 0 1.329050 5.936224 8.173050 26 6 0 0.063082 9.648904 2.729764 27 6 0 1.179768 9.297353 1.971188 28 6 0 1.290964 9.730388 0.659121 29 6 0 0.322969 10.513900 0.051131 30 6 0 -0.795762 10.871924 0.795767 31 6 0 -0.904815 10.438427 2.106542 32 1 0 3.992239 11.844988 6.115392 33 1 0 0.847766 12.585367 3.493311 34 1 0 0.913497 7.994717 5.326203 35 1 0 -2.211900 8.970717 4.138449 36 1 0 -2.733202 7.070676 8.954775 37 1 0 -1.027608 6.774962 10.479587 38 1 0 0.624855 5.741227 11.976799 39 1 0 3.197458 4.972072 8.613625 40 1 0 1.520230 5.990353 7.107178 41 1 0 1.956269 8.687223 2.415415 42 1 0 0.444779 10.833868 -0.977529 43 1 0 -1.585664 11.482754 0.372735 44 1 0 -0.939443 11.086315 4.830998 45 1 0 -0.257529 10.108593 6.143624 46 1 0 -0.475119 6.499511 3.636289 47 1 0 -2.250848 6.507583 3.634412 48 1 0 -1.360422 7.421574 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907971 0.000000 3 F 8.709545 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436665 3.891314 5.597123 2.838414 0.000000 6 N 5.915076 5.190705 6.208132 3.085074 1.348369 7 N 7.622600 5.343388 5.635063 4.478670 2.190152 8 N 2.553890 5.260149 7.408844 2.765585 4.367284 9 N 9.343901 12.687026 13.156028 9.017599 10.155736 10 C 7.197944 5.855475 6.178425 4.053640 2.080111 11 C 6.593037 4.035206 5.229649 3.790681 1.345227 12 C 4.083235 3.012063 5.822690 2.419818 1.443817 13 C 4.030936 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875091 2.436718 3.842159 15 C 3.713292 3.808268 5.596802 2.953029 5.047943 16 C 1.735557 4.222138 7.159200 2.933438 4.256974 17 C 1.713547 6.327681 9.523568 4.980242 5.912158 18 C 2.541054 6.343761 8.777350 4.077289 5.328708 19 C 8.184604 11.570421 12.255074 7.983139 9.155798 20 C 3.980310 7.628431 9.477668 4.755232 6.038315 21 C 4.696554 8.719166 10.834370 6.079150 7.036171 22 C 6.070422 9.944968 11.632042 6.965873 7.945257 23 C 6.760363 10.211985 11.214443 6.769180 7.987797 24 C 6.292556 9.303417 9.909748 5.610708 7.123345 25 C 4.977692 7.983457 8.970623 4.472273 6.099589 26 C 5.258510 2.373359 3.623314 2.355569 3.015539 27 C 6.417899 3.622585 2.346308 2.645483 3.656411 28 C 7.586999 4.076726 1.341878 4.030659 4.674994 29 C 7.831496 3.615303 2.349865 4.943025 5.150465 30 C 6.916897 2.342547 3.606890 4.793846 4.714925 31 C 5.596671 1.353438 4.065411 3.682804 3.684840 32 H 7.980650 6.930667 6.830565 4.780093 3.122100 33 H 6.782832 3.431383 5.015692 4.275457 2.135545 34 H 4.110054 4.777576 5.736062 0.976365 3.217360 35 H 2.840965 2.283569 6.222893 3.354574 4.114860 36 H 2.448668 7.237666 10.603239 6.044148 6.836053 37 H 4.420603 8.729427 11.363494 6.582088 7.289986 38 H 6.768007 10.807975 12.681177 7.988272 8.796403 39 H 7.118213 9.743890 9.749169 5.797406 7.448642 40 H 4.920741 7.362480 7.959608 3.619890 5.597362 41 H 6.556613 4.511258 2.589683 2.246042 3.766727 42 H 8.865273 4.503374 2.593573 5.987103 6.119494 43 H 7.356769 2.554236 4.507039 5.763260 5.446318 44 H 4.151772 2.309873 6.139982 3.358440 2.072982 45 H 3.489196 3.837084 6.765939 2.724384 2.041279 46 H 4.206824 4.649766 5.473886 2.615519 5.169267 47 H 3.464301 4.389197 6.571544 3.936617 5.953735 48 H 4.608589 3.471784 4.877945 3.352115 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426363 6.416294 0.000000 9 N 9.162932 11.241676 7.628251 0.000000 10 C 1.320702 1.357182 5.717594 9.927935 0.000000 11 C 2.201903 1.320524 5.654940 11.322649 2.084633 12 C 2.428929 3.599161 3.369686 10.039905 3.467600 13 C 3.296761 4.404939 2.968398 10.008631 4.285969 14 C 4.602920 5.889424 2.476519 10.046347 5.720084 15 C 5.731838 6.920457 3.169830 10.357017 6.772329 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008217 8.025158 2.305286 7.756522 7.324420 18 C 5.221105 7.349926 1.377438 6.859216 6.524974 19 C 8.228260 10.366247 6.483146 1.162239 9.078698 20 C 5.608518 7.846397 2.461030 5.390397 6.827363 21 C 6.522745 8.777605 3.730526 4.829850 7.698382 22 C 7.247496 9.497780 4.874886 3.508083 8.313627 23 C 7.172033 9.376972 5.086128 2.591339 8.142559 24 C 6.347786 8.507670 4.248050 3.509884 7.318947 25 C 5.513708 7.703410 2.867340 4.832066 6.620208 26 C 4.032525 4.368328 4.425232 11.345275 4.659880 27 C 4.408343 4.469457 5.183496 11.515522 4.782698 28 C 5.496025 5.049860 6.532815 12.830093 5.634748 29 C 6.187671 5.515367 7.205975 13.918377 6.311919 30 C 5.926709 5.429382 6.685878 13.787727 6.218846 31 C 4.917779 4.876474 5.360282 12.567064 5.442905 32 H 2.099795 2.149816 6.334941 9.624530 1.081753 33 H 3.230629 2.148021 6.151666 12.269044 3.144841 34 H 3.229008 5.002053 1.921693 8.162674 4.361389 35 H 5.082051 6.130178 3.320910 10.942716 6.139865 36 H 6.876779 8.915202 3.348994 7.712114 8.177480 37 H 6.891968 9.104696 4.071570 5.633662 8.093837 38 H 8.079697 10.312226 5.833898 3.489092 9.114816 39 H 6.607980 8.650359 4.888180 3.492866 7.456535 40 H 5.101087 7.181630 2.519351 5.646940 6.183401 41 H 4.195578 4.527641 4.927261 10.708769 4.579676 42 H 7.135909 6.242026 8.279488 14.920585 7.138394 43 H 6.722918 6.104813 7.446189 14.699344 6.989625 44 H 3.256575 3.959821 4.084381 10.971976 4.115712 45 H 2.511932 4.184314 2.758651 9.215211 3.742738 46 H 5.628511 6.944561 2.986745 9.629664 6.651283 47 H 6.629797 7.911757 3.467923 10.535652 7.733247 48 H 6.080017 6.931679 4.176795 11.319271 6.978187 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374596 1.552438 0.000000 14 C 4.788019 2.542723 1.564091 0.000000 15 C 5.879770 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204308 4.782156 4.813015 3.912256 4.670201 18 C 6.661862 4.379524 4.266507 3.668016 4.343729 19 C 10.360920 8.962788 8.925031 8.915563 9.256356 20 C 7.374860 5.359822 5.279503 4.930517 5.474340 21 C 8.368742 6.405267 6.525926 6.142996 6.763843 22 C 9.246656 7.484612 7.592213 7.340620 7.878807 23 C 9.242905 7.673302 7.625209 7.538689 7.927444 24 C 8.352172 6.826709 6.592807 6.594152 6.866885 25 C 7.375539 5.627578 5.337015 5.232400 5.557438 26 C 3.298162 2.514032 1.523566 2.534568 2.995632 27 C 3.710388 3.580683 2.532167 3.620003 3.662514 28 C 4.375655 4.720968 3.806714 4.767384 4.656427 29 C 4.688523 5.079993 4.350247 5.121795 5.096045 30 C 4.363245 4.392022 3.848214 4.420222 4.637410 31 C 3.672802 3.108368 2.562049 3.123245 3.615746 32 H 3.129314 4.453988 5.212210 6.623388 7.622732 33 H 1.081193 2.858400 3.576226 4.862500 5.899872 34 H 4.366777 2.653892 1.922022 2.480057 3.073657 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123990 5.740244 5.872316 4.948580 5.669751 37 H 8.615903 6.560186 6.818625 6.309551 7.041511 38 H 10.087240 8.347765 8.555197 8.272381 8.857745 39 H 8.597711 7.282552 6.933633 7.070185 7.209466 40 H 6.820345 5.136482 4.617544 4.606836 4.785562 41 H 3.993782 3.820294 2.723205 3.860302 3.814275 42 H 5.520899 6.127853 5.434079 6.172877 6.060656 43 H 5.014869 5.072943 4.697424 5.095098 5.350758 44 H 2.726361 1.091399 2.187958 2.814950 4.224996 45 H 3.301556 1.091499 2.176594 2.730011 4.173125 46 H 6.055746 4.217261 2.780182 2.167488 1.092404 47 H 6.834430 4.708818 3.511356 2.171037 1.093014 48 H 5.861762 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735741 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228161 0.000000 21 C 4.719759 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423250 23 C 6.322951 5.203984 4.267896 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451889 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752083 10.290043 6.760422 27 C 4.869610 7.232941 6.550392 10.525408 7.367876 28 C 6.123986 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211954 7.959617 12.727804 9.090936 31 C 4.526455 6.850061 6.606926 11.486450 7.762237 32 H 6.751975 7.919931 7.032497 8.868943 7.123443 33 H 5.723516 7.622191 7.212806 11.277781 8.073480 34 H 2.436185 4.184681 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214652 6.603665 2.938676 37 H 4.826333 2.738685 2.728250 4.582033 2.162193 38 H 6.863801 5.067704 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777507 4.032294 2.684770 4.592372 2.151113 41 H 4.887105 7.130761 6.272195 9.761656 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513102 8.771918 8.661002 13.621292 9.867024 44 H 3.381929 5.137871 5.005718 9.878826 6.125899 45 H 2.550381 3.917354 3.530034 8.124272 4.475611 46 H 2.764064 4.794656 4.184801 8.566129 5.079881 47 H 2.689893 4.481073 4.392492 9.426413 5.577316 48 H 3.434239 5.704168 5.400073 10.234686 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033781 9.075264 9.029449 7.920551 6.709399 27 C 8.700378 9.608577 9.363335 8.141101 7.055676 28 C 10.083190 10.991817 10.722637 9.478807 8.417616 29 C 10.843165 11.851456 11.708760 10.519751 9.377254 30 C 10.324453 11.432526 11.452551 10.358156 9.126898 31 C 8.970371 10.102100 10.183130 9.140826 7.877975 32 H 7.902003 8.349416 8.074889 7.306843 6.800002 33 H 9.095445 10.057642 10.110034 9.201407 8.145103 34 H 5.110581 6.003486 5.847817 4.729485 3.537601 35 H 6.800735 8.070154 8.398355 7.541223 6.166399 36 H 2.928704 4.249048 5.271936 5.285650 4.289518 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253191 9.046739 8.670193 7.395964 6.411845 42 H 11.920654 12.917991 12.746563 11.537072 10.416426 43 H 11.053953 12.214243 12.317443 11.269088 10.005222 44 H 7.092585 8.250098 8.560374 7.781438 6.545136 45 H 5.418988 6.519391 6.815962 6.094611 4.903515 46 H 6.435288 7.421496 7.300187 6.144112 4.914724 47 H 6.773056 7.928164 8.083023 7.119455 5.808731 48 H 7.826869 8.928788 8.928322 7.816196 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632365 5.619152 6.445100 7.211838 7.222896 33 H 3.133935 3.638423 4.047217 4.051542 3.593580 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760413 4.038208 4.995286 5.051054 4.097995 36 H 7.295014 8.309026 9.596137 10.023515 9.207203 37 H 8.337200 9.144825 10.514365 11.160485 10.517378 38 H 10.054510 10.633259 12.018607 12.848778 12.383767 39 H 8.143518 8.179309 9.463108 10.596738 10.577002 40 H 5.888126 6.118051 7.457738 8.466624 8.308277 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652277 4.735097 5.441105 5.223923 47 H 4.005067 4.724220 5.637664 5.959448 5.405798 48 H 2.663180 3.187431 3.925585 4.235471 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483088 0.000000 33 H 3.099036 4.160671 0.000000 34 H 4.432176 4.992601 4.943469 0.000000 35 H 2.826887 7.117660 4.779483 3.483022 0.000000 36 H 7.847486 8.722827 8.547675 5.226739 5.203740 37 H 9.140237 8.363625 9.278249 5.640307 6.814244 38 H 11.037460 9.107758 10.902363 7.027941 8.939603 39 H 9.436726 7.355938 9.471058 5.015975 8.079450 40 H 7.118466 6.432046 7.550262 2.749086 5.623586 41 H 3.368667 5.273185 4.193586 3.168536 4.519165 42 H 3.389583 7.994771 4.818563 6.929466 6.058259 43 H 2.135477 8.013884 4.107960 6.553552 4.569803 44 H 2.800646 5.152353 2.688993 3.638213 2.564083 45 H 4.101926 4.590903 3.792130 2.551068 3.022425 46 H 4.247331 7.394414 6.229616 2.649472 3.061933 47 H 4.426931 8.580169 6.823546 3.884173 2.514479 48 H 3.065670 7.872806 5.720511 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306849 0.000000 38 H 4.709205 2.457821 0.000000 39 H 6.300258 4.958166 4.303582 0.000000 40 H 4.761554 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808583 10.093146 7.332169 5.429169 42 H 11.086561 12.243698 13.920561 11.572732 9.485711 43 H 9.717751 11.163476 13.134147 11.540342 9.228530 44 H 6.028969 7.106483 9.059772 8.294949 6.099165 45 H 4.822911 5.523287 7.340192 6.664960 4.587893 46 H 5.806157 6.871088 8.446836 6.371402 4.035806 47 H 5.371779 6.958753 8.857335 7.538859 5.152539 48 H 6.700821 8.106798 9.918425 8.081799 5.696716 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469433 5.976519 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491169 6.396888 6.059439 4.762530 4.399948 47 H 4.892506 6.874092 5.986095 4.910844 4.820451 48 H 3.549987 5.132952 4.547080 4.414829 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918033421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000016 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2970 2760. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000117 -0.000000328 -0.000000248 2 9 0.000000108 0.000000418 0.000000253 3 9 0.000000375 0.000001074 0.000000312 4 8 0.000000081 0.000000176 -0.000000103 5 7 -0.000000133 -0.000000107 0.000000460 6 7 -0.000000086 0.000000104 0.000000759 7 7 -0.000000094 0.000000209 0.000000979 8 7 -0.000000096 -0.000000159 -0.000000405 9 7 -0.000000420 -0.000001055 -0.000000559 10 6 -0.000000047 -0.000000059 0.000000614 11 6 -0.000000016 0.000000406 0.000000881 12 6 0.000000119 0.000000006 0.000000257 13 6 0.000000115 0.000000301 0.000000160 14 6 0.000000134 0.000000081 -0.000000166 15 6 0.000000171 0.000000317 -0.000000352 16 6 0.000000092 -0.000000178 -0.000000247 17 6 -0.000000214 -0.000000496 -0.000000494 18 6 -0.000000196 -0.000000484 -0.000000222 19 6 -0.000000322 -0.000001006 -0.000000519 20 6 -0.000000186 -0.000000578 -0.000000363 21 6 -0.000000292 -0.000000839 -0.000000461 22 6 -0.000000239 -0.000001013 -0.000000515 23 6 -0.000000333 -0.000000827 -0.000000386 24 6 -0.000000253 -0.000000566 -0.000000439 25 6 -0.000000064 -0.000000520 -0.000000387 26 6 0.000000219 0.000000496 0.000000159 27 6 0.000000264 0.000000636 0.000000208 28 6 0.000000306 0.000000912 0.000000261 29 6 0.000000396 0.000000987 0.000000358 30 6 0.000000299 0.000000803 0.000000365 31 6 0.000000176 0.000000598 0.000000179 32 1 -0.000000162 -0.000000020 0.000000876 33 1 0.000000015 0.000000392 0.000000759 34 1 0.000000011 -0.000000000 0.000000060 35 1 0.000000081 0.000000195 -0.000000125 36 1 -0.000000191 -0.000000751 -0.000000479 37 1 -0.000000338 -0.000000927 -0.000000419 38 1 -0.000000414 -0.000001171 -0.000000485 39 1 -0.000000138 -0.000000504 -0.000000417 40 1 -0.000000063 -0.000000268 -0.000000389 41 1 0.000000215 0.000000612 0.000000167 42 1 0.000000432 0.000001168 0.000000438 43 1 0.000000291 0.000000872 0.000000401 44 1 -0.000000026 0.000000084 0.000000326 45 1 -0.000000144 -0.000000093 0.000000285 46 1 0.000000209 0.000000327 -0.000000429 47 1 0.000000200 0.000000260 -0.000000570 48 1 0.000000273 0.000000513 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001171 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000033 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= -3.32D-11 DEPred=-8.85D-12 R= 3.75D+00 Trust test= 3.75D+00 RLast= 6.81D-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= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 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 --- 0.00218 0.00304 0.00328 0.00408 0.00774 Eigenvalues --- 0.00960 0.00976 0.01156 0.01453 0.01654 Eigenvalues --- 0.01805 0.01901 0.02038 0.02074 0.02078 Eigenvalues --- 0.02139 0.02152 0.02174 0.02184 0.02194 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02262 0.02267 0.02288 0.02295 0.02422 Eigenvalues --- 0.02447 0.02503 0.03160 0.04628 0.04734 Eigenvalues --- 0.04898 0.05036 0.05488 0.05562 0.05595 Eigenvalues --- 0.05819 0.05932 0.06069 0.06678 0.07397 Eigenvalues --- 0.07518 0.08478 0.08839 0.09799 0.12735 Eigenvalues --- 0.15077 0.15343 0.15839 0.15917 0.15933 Eigenvalues --- 0.15969 0.16002 0.16003 0.16009 0.16026 Eigenvalues --- 0.16034 0.16052 0.16154 0.17001 0.18536 Eigenvalues --- 0.19093 0.19560 0.20952 0.21742 0.22133 Eigenvalues --- 0.22243 0.22832 0.23006 0.23474 0.23842 Eigenvalues --- 0.24094 0.24518 0.24748 0.24921 0.25020 Eigenvalues --- 0.25061 0.25332 0.25741 0.25942 0.26892 Eigenvalues --- 0.27288 0.28539 0.29475 0.30359 0.30829 Eigenvalues --- 0.32805 0.33609 0.34452 0.34513 0.34531 Eigenvalues --- 0.34639 0.34714 0.34809 0.34859 0.35350 Eigenvalues --- 0.35420 0.35461 0.35480 0.35500 0.35507 Eigenvalues --- 0.35722 0.35916 0.36008 0.36658 0.37125 Eigenvalues --- 0.39478 0.40938 0.41613 0.42196 0.42440 Eigenvalues --- 0.42896 0.44050 0.45482 0.45797 0.46651 Eigenvalues --- 0.46818 0.46954 0.47045 0.47592 0.47822 Eigenvalues --- 0.48088 0.48570 0.49362 0.51171 0.51631 Eigenvalues --- 0.52761 0.53929 0.54381 0.56561 0.59708 Eigenvalues --- 0.63929 0.67976 1.26718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.03461779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18006537D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 -0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10934 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.940456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974694 6.690762 2 9 0 -2.005712 10.809886 2.800684 3 9 0 2.376885 9.376347 -0.045204 4 8 0 1.082204 8.429156 4.468246 5 7 0 1.113723 11.197466 5.094417 6 7 0 2.110730 10.925704 5.960569 7 7 0 2.709665 12.600575 4.564306 8 7 0 -0.487484 7.381425 6.489831 9 7 0 3.762022 4.214160 11.976207 10 6 0 3.041269 11.791818 5.602523 11 6 0 1.488453 12.192843 4.270744 12 6 0 -0.111225 10.433393 5.111896 13 6 0 -0.056026 9.193827 4.178893 14 6 0 -1.351085 8.339117 4.375554 15 6 0 -1.359634 7.114137 3.454090 16 6 0 -1.472871 7.892051 5.805472 17 6 0 -2.183144 7.278345 8.048182 18 6 0 -0.863338 7.033939 7.768628 19 6 0 2.979135 4.695365 11.264640 20 6 0 0.124099 6.441114 8.680366 21 6 0 -0.114185 6.366103 10.060065 22 6 0 0.815958 5.792544 10.910350 23 6 0 2.015208 5.286087 10.390444 24 6 0 2.268729 5.363306 9.014988 25 6 0 1.329038 5.936198 8.173046 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179773 9.297356 1.971191 28 6 0 1.290970 9.730393 0.659124 29 6 0 0.322974 10.513904 0.051133 30 6 0 -0.795759 10.871924 0.795768 31 6 0 -0.904813 10.438425 2.106543 32 1 0 3.992241 11.844993 6.115371 33 1 0 0.847736 12.585390 3.493333 34 1 0 0.913500 7.994714 5.326202 35 1 0 -2.211898 8.970711 4.138445 36 1 0 -2.733200 7.070681 8.954777 37 1 0 -1.027588 6.775006 10.479592 38 1 0 0.624873 5.741267 11.976804 39 1 0 3.197435 4.972025 8.613620 40 1 0 1.520209 5.990309 7.107172 41 1 0 1.956275 8.687228 2.415418 42 1 0 0.444784 10.833874 -0.977525 43 1 0 -1.585663 11.482753 0.372737 44 1 0 -0.939447 11.086307 4.831000 45 1 0 -0.257528 10.108588 6.143626 46 1 0 -0.475111 6.499508 3.636290 47 1 0 -2.250840 6.507576 3.634407 48 1 0 -1.360413 7.421569 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436659 3.891311 5.597120 2.838419 0.000000 6 N 5.915077 5.190702 6.208112 3.085068 1.348369 7 N 7.622593 5.343381 5.635066 4.478682 2.190152 8 N 2.553890 5.260148 7.408846 2.765586 4.367288 9 N 9.343900 12.687024 13.156029 9.017599 10.155742 10 C 7.197944 5.855468 6.178408 4.053642 2.080111 11 C 6.593027 4.035200 5.229662 3.790697 1.345227 12 C 4.083229 3.012064 5.822689 2.419819 1.443817 13 C 4.030933 2.883121 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713297 3.808269 5.596805 2.953026 5.047944 16 C 1.735557 4.222136 7.159201 2.933439 4.256974 17 C 1.713547 6.327676 9.523569 4.980241 5.912154 18 C 2.541054 6.343758 8.777351 4.077289 5.328708 19 C 8.184603 11.570420 12.255075 7.983139 9.155803 20 C 3.980310 7.628429 9.477669 4.755232 6.038317 21 C 4.696555 8.719156 10.834365 6.079142 7.036156 22 C 6.070422 9.944959 11.632037 6.965867 7.945245 23 C 6.760362 10.211983 11.214445 6.769180 7.987801 24 C 6.292555 9.303422 9.909756 5.610716 7.123366 25 C 4.977691 7.983462 8.970633 4.472282 6.099611 26 C 5.258509 2.373359 3.623314 2.355569 3.015537 27 C 6.417899 3.622585 2.346308 2.645483 3.656408 28 C 7.586999 4.076726 1.341878 4.030659 4.674991 29 C 7.831495 3.615303 2.349865 4.943025 5.150461 30 C 6.916895 2.342547 3.606890 4.793846 4.714921 31 C 5.596668 1.353438 4.065411 3.682804 3.684836 32 H 7.980653 6.930660 6.830540 4.780092 3.122100 33 H 6.782817 3.431377 5.015725 4.275478 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217364 35 H 2.840965 2.283568 6.222892 3.354573 4.114860 36 H 2.448669 7.237661 10.603240 6.044147 6.836047 37 H 4.420604 8.729410 11.363482 6.582075 7.289957 38 H 6.768008 10.807963 12.681168 7.988263 8.796382 39 H 7.118212 9.743900 9.749184 5.797420 7.448675 40 H 4.920739 7.362492 7.959625 3.619910 5.597401 41 H 6.556614 4.511258 2.589683 2.246042 3.766726 42 H 8.865273 4.503374 2.593572 5.987103 6.119490 43 H 7.356766 2.554236 4.507039 5.763260 5.446314 44 H 4.151761 2.309873 6.139982 3.358440 2.072981 45 H 3.489190 3.837085 6.765938 2.724385 2.041280 46 H 4.206829 4.649767 5.473891 2.615516 5.169268 47 H 3.464310 4.389197 6.571547 3.936616 5.953736 48 H 4.608594 3.471786 4.877946 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426370 6.416302 0.000000 9 N 9.162941 11.241695 7.628250 0.000000 10 C 1.320702 1.357182 5.717602 9.927953 0.000000 11 C 2.201903 1.320524 5.654946 11.322662 2.084632 12 C 2.428930 3.599160 3.369686 10.039904 3.467600 13 C 3.296756 4.404943 2.968398 10.008630 4.285967 14 C 4.602919 5.889426 2.476518 10.046346 5.720084 15 C 5.731833 6.920461 3.169828 10.357013 6.772327 16 C 4.697797 6.419058 1.303868 8.888698 5.968821 17 C 6.008220 8.025155 2.305287 7.756521 7.324423 18 C 5.221110 7.349930 1.377438 6.859215 6.524981 19 C 8.228269 10.366265 6.483145 1.162239 9.078716 20 C 5.608524 7.846405 2.461030 5.390397 6.827374 21 C 6.522735 8.777593 3.730523 4.829850 7.698374 22 C 7.247489 9.497773 4.874884 3.508083 8.313623 23 C 7.172042 9.376987 5.086127 2.591339 8.142574 24 C 6.347811 8.507706 4.248051 3.509883 7.318982 25 C 5.513734 7.703445 2.867342 4.832066 6.620242 26 C 4.032513 4.368328 4.425232 11.345275 4.659871 27 C 4.408326 4.469460 5.183498 11.515522 4.782686 28 C 5.496007 5.049860 6.532816 12.830094 5.634733 29 C 6.187656 5.515362 7.205976 13.918377 6.311903 30 C 5.926697 5.429375 6.685878 13.787727 6.218833 31 C 4.917770 4.876469 5.360281 12.567064 5.442895 32 H 2.099795 2.149816 6.334950 9.624553 1.081753 33 H 3.230629 2.148021 6.151671 12.269055 3.144841 34 H 3.229007 5.002065 1.921695 8.162673 4.361394 35 H 5.082052 6.130176 3.320910 10.942715 6.139864 36 H 6.876782 8.915197 3.348994 7.712112 8.177483 37 H 6.891944 9.104665 4.071566 5.633663 8.093812 38 H 8.079681 10.312206 5.833896 3.489092 9.114801 39 H 6.608018 8.650413 4.888182 3.492866 7.456586 40 H 5.101131 7.181684 2.519355 5.646940 6.183453 41 H 4.195561 4.527649 4.927263 10.708770 4.579665 42 H 7.135893 6.242020 8.279488 14.920585 7.138377 43 H 6.722908 6.104803 7.446189 14.699344 6.989612 44 H 3.256578 3.959817 4.084378 10.971974 4.115712 45 H 2.511938 4.184314 2.758651 9.215209 3.742742 46 H 5.628504 6.944569 2.986742 9.629659 6.651282 47 H 6.629795 7.911761 3.467921 10.535649 7.733247 48 H 6.080009 6.931681 4.176793 11.319266 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374603 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204301 4.782149 4.813013 3.912257 4.670205 18 C 6.661862 4.379519 4.266505 3.668016 4.343729 19 C 10.360931 8.962787 8.925030 8.915561 9.256353 20 C 7.374864 5.359818 5.279501 4.930516 5.474339 21 C 8.368727 6.405250 6.525917 6.142993 6.763845 22 C 9.246645 7.484599 7.592206 7.340617 7.878808 23 C 9.242915 7.673300 7.625208 7.538688 7.927441 24 C 8.352201 6.826719 6.592814 6.594153 6.866878 25 C 7.375567 5.627589 5.337022 5.232401 5.557432 26 C 3.298169 2.514032 1.523567 2.534569 2.995633 27 C 3.710401 3.580682 2.532167 3.620004 3.662516 28 C 4.375666 4.720968 3.806715 4.767384 4.656429 29 C 4.688528 5.079993 4.350247 5.121795 5.096048 30 C 4.363245 4.392022 3.848214 4.420222 4.637412 31 C 3.672802 3.108368 2.562050 3.123245 3.615748 32 H 3.129313 4.453988 5.212206 6.623387 7.622728 33 H 1.081194 2.858399 3.576238 4.862505 5.899884 34 H 4.366790 2.653892 1.922023 2.480058 3.073655 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123980 5.740236 5.872314 4.948580 5.669755 37 H 8.615870 6.560158 6.818609 6.309546 7.041515 38 H 10.087218 8.347745 8.555186 8.272378 8.857748 39 H 8.597756 7.282571 6.933644 7.070187 7.209457 40 H 6.820393 5.136506 4.617560 4.606839 4.785551 41 H 3.993799 3.820293 2.723204 3.860303 3.814277 42 H 5.520903 6.127853 5.434079 6.172877 6.060658 43 H 5.014866 5.072943 4.697425 5.095098 5.350760 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730013 4.173125 46 H 6.055756 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760421 27 C 4.869612 7.232941 6.550393 10.525409 7.367877 28 C 6.123987 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983443 8.548522 12.909428 9.544152 30 C 5.868156 8.211951 7.959615 12.727803 9.090935 31 C 4.526454 6.850058 6.606924 11.486450 7.762236 32 H 6.751980 7.919938 7.032507 8.868965 7.123456 33 H 5.723516 7.622178 7.212803 11.277791 8.073481 34 H 2.436186 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826330 2.738689 2.728249 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881281 4.631995 2.674342 3.407062 40 H 3.777509 4.032290 2.684769 4.592372 2.151113 41 H 4.887107 7.130762 6.272196 9.761657 6.903005 42 H 7.638113 10.050432 9.625273 13.927485 10.614803 43 H 6.513100 8.771915 8.660999 13.621291 9.867022 44 H 3.381924 5.137861 5.005711 9.878823 6.125893 45 H 2.550381 3.917347 3.530029 8.124270 4.475607 46 H 2.764064 4.794659 4.184801 8.566124 5.079879 47 H 2.689894 4.481079 4.392494 9.426409 5.577316 48 H 3.434239 5.704172 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033773 9.075257 9.029449 7.920558 6.709406 27 C 8.700371 9.608571 9.363336 8.141109 7.055684 28 C 10.083184 10.991811 10.722638 9.478815 8.417624 29 C 10.843158 11.851450 11.708760 10.519758 9.377261 30 C 10.324445 11.432519 11.452550 10.358163 9.126904 31 C 8.970363 10.102092 10.183129 9.140832 7.877982 32 H 7.901999 8.349415 8.074909 7.306883 6.800040 33 H 9.095427 10.057629 10.110042 9.201434 8.145129 34 H 5.110574 6.003480 5.847817 4.729492 3.537609 35 H 6.800732 8.070152 8.398355 7.541224 6.166401 36 H 2.928708 4.249049 5.271934 5.285646 4.289514 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253185 9.046733 8.670194 7.395973 6.411855 42 H 11.920647 12.917985 12.746563 11.537079 10.416434 43 H 11.053944 12.214236 12.317442 11.269094 10.005228 44 H 7.092567 8.250083 8.560371 7.781445 6.545145 45 H 5.418970 6.519376 6.815960 6.094621 4.903527 46 H 6.435289 7.421496 7.300183 6.144103 4.914716 47 H 6.773063 7.928168 8.083021 7.119446 5.808721 48 H 7.826869 8.928788 8.928318 7.816190 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632353 5.619133 6.445078 7.211817 7.222879 33 H 3.133954 3.638452 4.047246 4.051564 3.593591 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207200 37 H 8.337186 9.144812 10.514352 11.160471 10.517363 38 H 10.054500 10.633249 12.018598 12.848768 12.383755 39 H 8.143531 8.179323 9.463123 10.596751 10.577014 40 H 5.888142 6.118069 7.457755 8.466639 8.308291 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043477 45 H 3.459559 4.486998 5.711448 6.133492 5.428808 46 H 3.321165 3.652281 4.735101 5.441109 5.223926 47 H 4.005068 4.724222 5.637666 5.959449 5.405799 48 H 2.663181 3.187432 3.925587 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483076 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432177 4.992603 4.943485 0.000000 35 H 2.826885 7.117660 4.779481 3.483023 0.000000 36 H 7.847483 8.722834 8.547659 5.226739 5.203741 37 H 9.140221 8.363604 9.278212 5.640295 6.814239 38 H 11.037449 9.107746 10.902338 7.027932 8.939600 39 H 9.436738 7.355995 9.471101 5.015987 8.079453 40 H 7.118480 6.432102 7.550307 2.749107 5.623590 41 H 3.368667 5.273167 4.193617 3.168536 4.519165 42 H 3.389583 7.994748 4.818584 6.929466 6.058258 43 H 2.135477 8.013868 4.107963 6.553553 4.569802 44 H 2.800646 5.152355 2.688982 3.638212 2.564081 45 H 4.101927 4.590908 3.792124 2.551069 3.022429 46 H 4.247333 7.394410 6.229633 2.649469 3.061933 47 H 4.426932 8.580167 6.823555 3.884172 2.514479 48 H 3.065672 7.872797 5.720525 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306859 0.000000 38 H 4.709209 2.457822 0.000000 39 H 6.300252 4.958166 4.303582 0.000000 40 H 4.761547 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808571 10.093138 7.332184 5.429188 42 H 11.086560 12.243684 13.920550 11.572745 9.485725 43 H 9.717748 11.163460 13.134135 11.540354 9.228543 44 H 6.028958 7.106453 9.059750 8.294966 6.099185 45 H 4.822903 5.523256 7.340170 6.664978 4.587918 46 H 5.806160 6.871092 8.446838 6.371390 4.035791 47 H 5.371786 6.958765 8.857344 7.538845 5.152521 48 H 6.700825 8.106801 9.918426 8.081791 5.696707 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491173 6.396892 6.059442 4.762528 4.399947 47 H 4.892508 6.874094 5.986096 4.910842 4.820452 48 H 3.549987 5.132955 4.547083 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917251232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000013 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3323 1965. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000127 -0.000000304 -0.000000385 2 9 0.000000165 0.000000415 0.000000224 3 9 0.000000432 0.000001048 0.000000280 4 8 0.000000090 0.000000209 0.000000038 5 7 0.000000060 0.000000130 0.000000672 6 7 -0.000000204 0.000000038 0.000000408 7 7 0.000000112 0.000000333 0.000000862 8 7 -0.000000167 -0.000000157 -0.000000274 9 7 -0.000000364 -0.000001098 -0.000000517 10 6 -0.000000141 -0.000000051 0.000000958 11 6 -0.000000210 0.000000047 0.000000743 12 6 0.000000003 0.000000085 0.000000324 13 6 0.000000035 0.000000275 0.000000025 14 6 0.000000066 0.000000137 -0.000000165 15 6 0.000000204 0.000000324 -0.000000384 16 6 0.000000136 -0.000000159 -0.000000179 17 6 -0.000000160 -0.000000548 -0.000000392 18 6 -0.000000022 -0.000000459 -0.000000471 19 6 -0.000000407 -0.000000932 -0.000000554 20 6 -0.000000180 -0.000000601 -0.000000408 21 6 -0.000000290 -0.000000862 -0.000000425 22 6 -0.000000286 -0.000001017 -0.000000473 23 6 -0.000000249 -0.000000873 -0.000000441 24 6 -0.000000179 -0.000000588 -0.000000362 25 6 -0.000000154 -0.000000441 -0.000000399 26 6 0.000000183 0.000000472 0.000000162 27 6 0.000000192 0.000000677 0.000000247 28 6 0.000000310 0.000000892 0.000000352 29 6 0.000000373 0.000000985 0.000000326 30 6 0.000000251 0.000000830 0.000000370 31 6 0.000000232 0.000000539 0.000000309 32 1 -0.000000112 0.000000009 0.000000886 33 1 0.000000044 0.000000393 0.000000757 34 1 0.000000020 0.000000027 -0.000000021 35 1 0.000000098 0.000000166 -0.000000109 36 1 -0.000000254 -0.000000728 -0.000000475 37 1 -0.000000349 -0.000000970 -0.000000423 38 1 -0.000000430 -0.000001190 -0.000000501 39 1 -0.000000151 -0.000000469 -0.000000428 40 1 -0.000000051 -0.000000255 -0.000000353 41 1 0.000000222 0.000000606 0.000000135 42 1 0.000000423 0.000001181 0.000000416 43 1 0.000000303 0.000000879 0.000000382 44 1 -0.000000018 0.000000072 0.000000383 45 1 -0.000000082 -0.000000139 0.000000201 46 1 0.000000182 0.000000314 -0.000000437 47 1 0.000000192 0.000000253 -0.000000568 48 1 0.000000261 0.000000505 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001190 RMS 0.000000453 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 0.000000035 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 90 DE= 2.86D-11 DEPred=-6.94D-12 R=-4.13D+00 Trust test=-4.13D+00 RLast= 5.85D-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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 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 --- 0.00215 0.00315 0.00325 0.00390 0.00764 Eigenvalues --- 0.00954 0.00970 0.01175 0.01458 0.01656 Eigenvalues --- 0.01805 0.01901 0.02038 0.02074 0.02078 Eigenvalues --- 0.02139 0.02151 0.02174 0.02185 0.02194 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02262 0.02267 0.02288 0.02298 0.02423 Eigenvalues --- 0.02438 0.02504 0.03158 0.04626 0.04741 Eigenvalues --- 0.04897 0.05037 0.05483 0.05548 0.05594 Eigenvalues --- 0.05705 0.05933 0.06070 0.06675 0.07379 Eigenvalues --- 0.07559 0.08480 0.08861 0.09796 0.12754 Eigenvalues --- 0.15076 0.15340 0.15823 0.15916 0.15942 Eigenvalues --- 0.15969 0.16002 0.16003 0.16009 0.16025 Eigenvalues --- 0.16036 0.16052 0.16153 0.17014 0.18452 Eigenvalues --- 0.19191 0.19593 0.21029 0.21699 0.22136 Eigenvalues --- 0.22183 0.22827 0.23008 0.23476 0.23843 Eigenvalues --- 0.24096 0.24503 0.24758 0.24924 0.25019 Eigenvalues --- 0.25059 0.25337 0.25750 0.25964 0.26895 Eigenvalues --- 0.27307 0.28528 0.29473 0.30366 0.30893 Eigenvalues --- 0.32830 0.33590 0.34452 0.34507 0.34531 Eigenvalues --- 0.34645 0.34711 0.34800 0.34851 0.35350 Eigenvalues --- 0.35420 0.35461 0.35481 0.35500 0.35508 Eigenvalues --- 0.35722 0.35917 0.36009 0.36626 0.37132 Eigenvalues --- 0.39471 0.40924 0.41621 0.42157 0.42454 Eigenvalues --- 0.42944 0.44020 0.45502 0.45995 0.46632 Eigenvalues --- 0.46856 0.46962 0.47054 0.47587 0.47858 Eigenvalues --- 0.48088 0.48575 0.49496 0.51218 0.51642 Eigenvalues --- 0.52725 0.53919 0.54362 0.56537 0.59734 Eigenvalues --- 0.64134 0.67978 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.23039731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15021263D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10934 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 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0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 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D47 -1.07469 0.00000 0.00000 -0.00000 -0.00000 -1.07469 D48 -0.01481 0.00000 0.00000 0.00000 0.00000 -0.01481 D49 -3.13958 -0.00000 0.00000 0.00000 0.00000 -3.13958 D50 2.06678 -0.00000 0.00000 0.00000 0.00000 2.06678 D51 -1.05800 -0.00000 0.00000 0.00000 0.00000 -1.05800 D52 -2.11352 0.00000 0.00000 0.00000 0.00000 -2.11352 D53 1.04489 0.00000 0.00000 0.00000 0.00000 1.04489 D54 1.00530 0.00000 0.00000 -0.00000 -0.00000 1.00530 D55 3.10089 0.00000 0.00000 -0.00000 -0.00000 3.10089 D56 -1.09044 0.00000 0.00000 -0.00000 -0.00000 -1.09044 D57 -1.13255 -0.00000 0.00000 -0.00000 -0.00000 -1.13255 D58 0.96304 -0.00000 0.00000 -0.00000 -0.00000 0.96304 D59 3.05489 -0.00000 0.00000 -0.00000 -0.00000 3.05489 D60 3.08475 0.00000 0.00000 -0.00000 -0.00000 3.08475 D61 -1.10285 0.00000 0.00000 -0.00000 -0.00000 -1.10285 D62 0.98900 0.00000 0.00000 -0.00000 -0.00000 0.98900 D63 2.36157 0.00000 0.00000 0.00001 0.00001 2.36158 D64 -0.80685 0.00000 0.00000 0.00001 0.00001 -0.80684 D65 -1.77326 0.00000 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0.00751 D84 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 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-3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.320308D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.974689 6.690762 2 9 0 -2.005712 10.809893 2.800685 3 9 0 2.376875 9.376335 -0.045209 4 8 0 1.082201 8.429159 4.468246 5 7 0 1.113729 11.197462 5.094417 6 7 0 2.110724 10.925706 5.960585 7 7 0 2.709690 12.600551 4.564305 8 7 0 -0.487484 7.381433 6.489833 9 7 0 3.762029 4.214172 11.976208 10 6 0 3.041273 11.791808 5.602539 11 6 0 1.488478 12.192823 4.270733 12 6 0 -0.111223 10.433398 5.111894 13 6 0 -0.056029 9.193831 4.178892 14 6 0 -1.351088 8.339124 4.375557 15 6 0 -1.359644 7.114144 3.454092 16 6 0 -1.472872 7.892056 5.805474 17 6 0 -2.183147 7.278339 8.048180 18 6 0 -0.863339 7.033940 7.768628 19 6 0 2.979140 4.695375 11.264641 20 6 0 0.124100 6.441116 8.680366 21 6 0 -0.114198 6.366075 10.060061 22 6 0 0.815947 5.792518 10.910346 23 6 0 2.015212 5.286094 10.390444 24 6 0 2.268747 5.363342 9.014992 25 6 0 1.329053 5.936232 8.173051 26 6 0 0.063082 9.648904 2.729763 27 6 0 1.179767 9.297352 1.971187 28 6 0 1.290962 9.730386 0.659120 29 6 0 0.322968 10.513899 0.051130 30 6 0 -0.795763 10.871924 0.795766 31 6 0 -0.904816 10.438427 2.106542 32 1 0 3.992240 11.844983 6.115398 33 1 0 0.847774 12.585364 3.493308 34 1 0 0.913496 7.994718 5.326202 35 1 0 -2.211901 8.970719 4.138450 36 1 0 -2.733203 7.070671 8.954773 37 1 0 -1.027614 6.774951 10.479586 38 1 0 0.624851 5.741218 11.976797 39 1 0 3.197464 4.972086 8.613627 40 1 0 1.520236 5.990365 7.107180 41 1 0 1.956267 8.687222 2.415414 42 1 0 0.444777 10.833866 -0.977530 43 1 0 -1.585665 11.482755 0.372735 44 1 0 -0.939441 11.086317 4.830997 45 1 0 -0.257529 10.108594 6.143623 46 1 0 -0.475122 6.499512 3.636288 47 1 0 -2.250851 6.507585 3.634412 48 1 0 -1.360426 7.421576 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907973 0.000000 3 F 8.709545 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436668 3.891315 5.597124 2.838413 0.000000 6 N 5.915076 5.190706 6.208136 3.085074 1.348369 7 N 7.622603 5.343391 5.635065 4.478667 2.190152 8 N 2.553890 5.260149 7.408844 2.765584 4.367282 9 N 9.343901 12.687025 13.156027 9.017599 10.155732 10 C 7.197945 5.855477 6.178430 4.053639 2.080111 11 C 6.593041 4.035209 5.229648 3.790678 1.345227 12 C 4.083239 3.012063 5.822691 2.419818 1.443817 13 C 4.030937 2.883120 4.878049 1.401433 2.494205 14 C 2.844723 3.002242 5.875090 2.436718 3.842159 15 C 3.713290 3.808268 5.596801 2.953029 5.047943 16 C 1.735557 4.222138 7.159199 2.933438 4.256973 17 C 1.713547 6.327682 9.523567 4.980242 5.912160 18 C 2.541054 6.343761 8.777349 4.077289 5.328708 19 C 8.184604 11.570421 12.255073 7.983138 9.155794 20 C 3.980310 7.628432 9.477667 4.755232 6.038314 21 C 4.696554 8.719168 10.834371 6.079152 7.036173 22 C 6.070422 9.944969 11.632043 6.965875 7.945258 23 C 6.760363 10.211985 11.214443 6.769180 7.987794 24 C 6.292557 9.303415 9.909746 5.610706 7.123337 25 C 4.977693 7.983455 8.970621 4.472270 6.099582 26 C 5.258511 2.373359 3.623314 2.355569 3.015540 27 C 6.417899 3.622585 2.346308 2.645483 3.656411 28 C 7.586999 4.076726 1.341879 4.030659 4.674995 29 C 7.831497 3.615303 2.349865 4.943025 5.150467 30 C 6.916898 2.342547 3.606890 4.793846 4.714926 31 C 5.596672 1.353438 4.065411 3.682803 3.684841 32 H 7.980651 6.930669 6.830572 4.780093 3.122100 33 H 6.782837 3.431386 5.015687 4.275453 2.135545 34 H 4.110054 4.777576 5.736062 0.976365 3.217358 35 H 2.840965 2.283570 6.222893 3.354574 4.114860 36 H 2.448668 7.237667 10.603239 6.044148 6.836055 37 H 4.420603 8.729430 11.363496 6.582091 7.289993 38 H 6.768007 10.807977 12.681179 7.988275 8.796406 39 H 7.118214 9.743887 9.749166 5.797403 7.448631 40 H 4.920742 7.362477 7.959604 3.619884 5.597350 41 H 6.556613 4.511258 2.589683 2.246042 3.766728 42 H 8.865274 4.503374 2.593573 5.987103 6.119496 43 H 7.356770 2.554236 4.507039 5.763260 5.446320 44 H 4.151778 2.309872 6.139982 3.358439 2.072982 45 H 3.489199 3.837082 6.765939 2.724384 2.041278 46 H 4.206822 4.649766 5.473885 2.615520 5.169267 47 H 3.464298 4.389197 6.571543 3.936618 5.953735 48 H 4.608587 3.471783 4.877944 3.352116 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426360 6.416290 0.000000 9 N 9.162926 11.241667 7.628251 0.000000 10 C 1.320702 1.357182 5.717590 9.927926 0.000000 11 C 2.201903 1.320524 5.654937 11.322644 2.084633 12 C 2.428929 3.599161 3.369686 10.039904 3.467600 13 C 3.296762 4.404939 2.968398 10.008631 4.285970 14 C 4.602919 5.889424 2.476519 10.046347 5.720084 15 C 5.731838 6.920456 3.169831 10.357019 6.772329 16 C 4.697792 6.419054 1.303868 8.888699 5.968816 17 C 6.008216 8.025159 2.305286 7.756522 7.324420 18 C 5.221102 7.349924 1.377438 6.859216 6.524971 19 C 8.228254 10.366239 6.483146 1.162239 9.078690 20 C 5.608514 7.846393 2.461030 5.390397 6.827359 21 C 6.522746 8.777607 3.730526 4.829849 7.698382 22 C 7.247495 9.497779 4.874886 3.508082 8.313625 23 C 7.172028 9.376965 5.086128 2.591339 8.142552 24 C 6.347776 8.507658 4.248050 3.509883 7.318935 25 C 5.513698 7.703399 2.867340 4.832066 6.620197 26 C 4.032527 4.368329 4.425231 11.345275 4.659882 27 C 4.408346 4.469458 5.183496 11.515521 4.782701 28 C 5.496029 5.049862 6.532815 12.830092 5.634753 29 C 6.187675 5.515370 7.205975 13.918376 6.311924 30 C 5.926712 5.429386 6.685878 13.787727 6.218850 31 C 4.917781 4.876477 5.360282 12.567064 5.442908 32 H 2.099795 2.149816 6.334936 9.624519 1.081753 33 H 3.230629 2.148021 6.151664 12.269039 3.144841 34 H 3.229007 5.002050 1.921692 8.162674 4.361386 35 H 5.082050 6.130179 3.320910 10.942716 6.139865 36 H 6.876779 8.915205 3.348994 7.712114 8.177481 37 H 6.891973 9.104702 4.071571 5.633662 8.093842 38 H 8.079699 10.312228 5.833898 3.489092 9.114818 39 H 6.607966 8.650342 4.888180 3.492866 7.456518 40 H 5.101073 7.181614 2.519351 5.646940 6.183384 41 H 4.195582 4.527641 4.927260 10.708769 4.579679 42 H 7.135913 6.242030 8.279487 14.920584 7.138400 43 H 6.722921 6.104818 7.446189 14.699344 6.989630 44 H 3.256574 3.959822 4.084381 10.971975 4.115712 45 H 2.511931 4.184314 2.758650 9.215211 3.742737 46 H 5.628512 6.944560 2.986746 9.629667 6.651284 47 H 6.629797 7.911757 3.467924 10.535655 7.733247 48 H 6.080018 6.931679 4.176796 11.319273 6.978188 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374595 1.552438 0.000000 14 C 4.788019 2.542723 1.564091 0.000000 15 C 5.879769 3.914628 2.559267 1.532888 0.000000 16 C 5.442576 2.965394 2.519490 1.503118 2.479308 17 C 7.204311 4.782159 4.813016 3.912256 4.670200 18 C 6.661861 4.379525 4.266507 3.668016 4.343729 19 C 10.360914 8.962787 8.925031 8.915563 9.256358 20 C 7.374858 5.359822 5.279503 4.930517 5.474341 21 C 8.368745 6.405270 6.525928 6.142997 6.763843 22 C 9.246657 7.484615 7.592215 7.340620 7.878808 23 C 9.242901 7.673302 7.625209 7.538689 7.927446 24 C 8.352163 6.826705 6.592806 6.594152 6.866888 25 C 7.375530 5.627574 5.337013 5.232400 5.557441 26 C 3.298162 2.514032 1.523566 2.534568 2.995631 27 C 3.710387 3.580683 2.532167 3.620003 3.662514 28 C 4.375655 4.720968 3.806714 4.767383 4.656426 29 C 4.688524 5.079994 4.350247 5.121795 5.096044 30 C 4.363247 4.392022 3.848213 4.420222 4.637410 31 C 3.672803 3.108368 2.562049 3.123245 3.615746 32 H 3.129314 4.453988 5.212211 6.623387 7.622733 33 H 1.081193 2.858400 3.576224 4.862501 5.899871 34 H 4.366773 2.653892 1.922022 2.480058 3.073658 35 H 4.908387 2.738589 2.167764 1.093678 2.154428 36 H 8.123994 5.740247 5.872317 4.948579 5.669749 37 H 8.615910 6.560192 6.818628 6.309552 7.041510 38 H 10.087244 8.347770 8.555200 8.272382 8.857745 39 H 8.597698 7.282546 6.933629 7.070185 7.209470 40 H 6.820332 5.136475 4.617540 4.606836 4.785566 41 H 3.993780 3.820295 2.723205 3.860302 3.814274 42 H 5.520900 6.127853 5.434079 6.172877 6.060655 43 H 5.014872 5.072943 4.697424 5.095098 5.350757 44 H 2.726361 1.091399 2.187958 2.814951 4.224997 45 H 3.301556 1.091498 2.176594 2.730010 4.173125 46 H 6.055744 4.217261 2.780182 2.167488 1.092404 47 H 6.834429 4.708818 3.511356 2.171037 1.093014 48 H 5.861761 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719759 3.026621 2.501583 3.716314 1.402132 22 C 5.975489 4.403886 3.772468 2.451255 2.423250 23 C 6.322951 5.203984 4.267896 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451888 2.423444 25 C 4.157097 3.761967 2.484976 3.717585 1.401496 26 C 3.860786 6.241048 5.752083 10.290043 6.760422 27 C 4.869610 7.232941 6.550392 10.525408 7.367876 28 C 6.123985 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983445 8.548522 12.909427 9.544152 30 C 5.868157 8.211954 7.959617 12.727803 9.090937 31 C 4.526455 6.850062 6.606926 11.486450 7.762237 32 H 6.751973 7.919930 7.032493 8.868933 7.123437 33 H 5.723517 7.622195 7.212807 11.277777 8.073479 34 H 2.436185 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214652 6.603664 2.938677 37 H 4.826334 2.738684 2.728250 4.582033 2.162193 38 H 6.863802 5.067704 4.646990 2.672757 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777507 4.032295 2.684770 4.592372 2.151113 41 H 4.887105 7.130761 6.272194 9.761656 6.903003 42 H 7.638113 10.050433 9.625274 13.927484 10.614803 43 H 6.513102 8.771919 8.661002 13.621291 9.867024 44 H 3.381931 5.137876 5.005720 9.878825 6.125901 45 H 2.550382 3.917357 3.530035 8.124272 4.475612 46 H 2.764064 4.794654 4.184801 8.566131 5.079882 47 H 2.689892 4.481071 4.392492 9.426415 5.577317 48 H 3.434239 5.704167 5.400073 10.234688 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033783 9.075266 9.029449 7.920549 6.709397 27 C 8.700380 9.608578 9.363335 8.141099 7.055673 28 C 10.083192 10.991818 10.722637 9.478805 8.417614 29 C 10.843167 11.851457 11.708760 10.519749 9.377252 30 C 10.324455 11.432528 11.452550 10.358155 9.126896 31 C 8.970373 10.102101 10.183129 9.140824 7.877973 32 H 7.902002 8.349413 8.074880 7.306829 6.799989 33 H 9.095449 10.057644 10.110031 9.201399 8.145095 34 H 5.110583 6.003487 5.847817 4.729484 3.537598 35 H 6.800736 8.070154 8.398355 7.541223 6.166399 36 H 2.928703 4.249047 5.271936 5.285651 4.289519 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253192 9.046740 8.670193 7.395962 6.411843 42 H 11.920655 12.917993 12.746563 11.537071 10.416424 43 H 11.053955 12.214245 12.317443 11.269087 10.005220 44 H 7.092589 8.250102 8.560374 7.781435 6.545134 45 H 5.418993 6.519395 6.815962 6.094608 4.903512 46 H 6.435288 7.421497 7.300190 6.144116 4.914728 47 H 6.773055 7.928164 8.083025 7.119459 5.808735 48 H 7.826869 8.928789 8.928324 7.816199 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632368 5.619156 6.445106 7.211844 7.222901 33 H 3.133933 3.638419 4.047213 4.051540 3.593580 34 H 3.193905 3.608861 4.993664 5.875490 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295015 8.309026 9.596138 10.023516 9.207203 37 H 8.337204 9.144828 10.514368 11.160488 10.517381 38 H 10.054513 10.633261 12.018610 12.848781 12.383769 39 H 8.143515 8.179305 9.463105 10.596735 10.576999 40 H 5.888122 6.118047 7.457734 8.466620 8.308274 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976793 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321162 3.652276 4.735096 5.441104 5.223922 47 H 4.005066 4.724219 5.637663 5.959447 5.405798 48 H 2.663180 3.187431 3.925584 4.235470 3.849013 31 32 33 34 35 31 C 0.000000 32 H 6.483092 0.000000 33 H 3.099036 4.160671 0.000000 34 H 4.432176 4.992598 4.943465 0.000000 35 H 2.826887 7.117660 4.779485 3.483022 0.000000 36 H 7.847487 8.722826 8.547680 5.226740 5.203740 37 H 9.140240 8.363629 9.278257 5.640310 6.814245 38 H 11.037463 9.107758 10.902367 7.027944 8.939604 39 H 9.436723 7.355918 9.471046 5.015972 8.079450 40 H 7.118463 6.432029 7.550250 2.749081 5.623586 41 H 3.368667 5.273189 4.193581 3.168536 4.519165 42 H 3.389583 7.994778 4.818562 6.929466 6.058259 43 H 2.135477 8.013889 4.107961 6.553552 4.569804 44 H 2.800645 5.152353 2.688994 3.638213 2.564084 45 H 4.101925 4.590902 3.792130 2.551069 3.022424 46 H 4.247330 7.394415 6.229613 2.649474 3.061933 47 H 4.426931 8.580169 6.823546 3.884174 2.514479 48 H 3.065670 7.872807 5.720509 3.745646 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306846 0.000000 38 H 4.709204 2.457821 0.000000 39 H 6.300258 4.958166 4.303582 0.000000 40 H 4.761555 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808586 10.093149 7.332166 5.429165 42 H 11.086561 12.243701 13.920563 11.572729 9.485708 43 H 9.717752 11.163479 13.134149 11.540340 9.228527 44 H 6.028974 7.106490 9.059777 8.294944 6.099160 45 H 4.822914 5.523294 7.340197 6.664954 4.587887 46 H 5.806155 6.871087 8.446836 6.371407 4.035812 47 H 5.371776 6.958750 8.857334 7.538864 5.152546 48 H 6.700819 8.106798 9.918425 8.081803 5.696720 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976518 4.522263 0.000000 45 H 4.562975 7.192362 6.079096 1.773114 0.000000 46 H 3.491169 6.396886 6.059438 4.762531 4.399949 47 H 4.892506 6.874091 5.986094 4.910845 4.820450 48 H 3.549987 5.132951 4.547079 4.414829 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918407164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000015 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3492 3408. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2792 367. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000091 -0.000000340 -0.000000208 2 9 0.000000111 0.000000417 0.000000252 3 9 0.000000359 0.000001081 0.000000323 4 8 0.000000102 0.000000175 -0.000000159 5 7 -0.000000151 -0.000000073 0.000000394 6 7 -0.000000070 0.000000073 0.000000874 7 7 -0.000000204 0.000000178 0.000000948 8 7 -0.000000050 -0.000000183 -0.000000389 9 7 -0.000000420 -0.000001054 -0.000000556 10 6 -0.000000023 -0.000000053 0.000000556 11 6 0.000000050 0.000000474 0.000000889 12 6 0.000000133 -0.000000022 0.000000229 13 6 0.000000147 0.000000299 0.000000189 14 6 0.000000149 0.000000040 -0.000000179 15 6 0.000000160 0.000000328 -0.000000339 16 6 0.000000012 -0.000000151 -0.000000291 17 6 -0.000000194 -0.000000483 -0.000000532 18 6 -0.000000236 -0.000000508 -0.000000108 19 6 -0.000000263 -0.000001043 -0.000000475 20 6 -0.000000203 -0.000000561 -0.000000398 21 6 -0.000000310 -0.000000825 -0.000000476 22 6 -0.000000284 -0.000000990 -0.000000513 23 6 -0.000000330 -0.000000830 -0.000000370 24 6 -0.000000265 -0.000000552 -0.000000503 25 6 -0.000000066 -0.000000521 -0.000000388 26 6 0.000000221 0.000000495 0.000000171 27 6 0.000000305 0.000000619 0.000000190 28 6 0.000000300 0.000000922 0.000000227 29 6 0.000000406 0.000000985 0.000000369 30 6 0.000000306 0.000000797 0.000000372 31 6 0.000000117 0.000000637 0.000000134 32 1 -0.000000163 -0.000000025 0.000000880 33 1 0.000000036 0.000000380 0.000000795 34 1 -0.000000006 -0.000000012 0.000000105 35 1 0.000000081 0.000000210 -0.000000127 36 1 -0.000000180 -0.000000754 -0.000000493 37 1 -0.000000332 -0.000000926 -0.000000419 38 1 -0.000000417 -0.000001168 -0.000000474 39 1 -0.000000128 -0.000000512 -0.000000421 40 1 -0.000000060 -0.000000273 -0.000000397 41 1 0.000000213 0.000000613 0.000000177 42 1 0.000000434 0.000001165 0.000000447 43 1 0.000000295 0.000000868 0.000000404 44 1 -0.000000032 0.000000091 0.000000320 45 1 -0.000000157 -0.000000096 0.000000317 46 1 0.000000222 0.000000329 -0.000000426 47 1 0.000000201 0.000000260 -0.000000572 48 1 0.000000276 0.000000518 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001168 RMS 0.000000455 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 0.000000043 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= -3.87D-11 DEPred=-9.32D-12 R= 4.15D+00 Trust test= 4.15D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 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 --- 0.00218 0.00304 0.00329 0.00409 0.00771 Eigenvalues --- 0.00961 0.00970 0.01170 0.01453 0.01656 Eigenvalues --- 0.01805 0.01901 0.02038 0.02073 0.02078 Eigenvalues --- 0.02139 0.02152 0.02174 0.02184 0.02194 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02267 0.02288 0.02297 0.02422 Eigenvalues --- 0.02445 0.02503 0.03158 0.04631 0.04731 Eigenvalues --- 0.04899 0.05038 0.05482 0.05561 0.05593 Eigenvalues --- 0.05826 0.05929 0.06067 0.06680 0.07398 Eigenvalues --- 0.07531 0.08475 0.08846 0.09797 0.12742 Eigenvalues --- 0.15058 0.15321 0.15848 0.15914 0.15928 Eigenvalues --- 0.15969 0.16002 0.16003 0.16009 0.16025 Eigenvalues --- 0.16040 0.16050 0.16144 0.17001 0.18495 Eigenvalues --- 0.19070 0.19585 0.20959 0.21717 0.22128 Eigenvalues --- 0.22237 0.22837 0.23008 0.23473 0.23839 Eigenvalues --- 0.24095 0.24506 0.24751 0.24920 0.25010 Eigenvalues --- 0.25060 0.25325 0.25743 0.25950 0.26882 Eigenvalues --- 0.27284 0.28552 0.29473 0.30369 0.30885 Eigenvalues --- 0.32863 0.33597 0.34450 0.34514 0.34528 Eigenvalues --- 0.34636 0.34710 0.34790 0.34834 0.35350 Eigenvalues --- 0.35420 0.35462 0.35481 0.35500 0.35508 Eigenvalues --- 0.35723 0.35915 0.36010 0.36599 0.37166 Eigenvalues --- 0.39492 0.40972 0.41615 0.42137 0.42461 Eigenvalues --- 0.42892 0.44013 0.45487 0.45917 0.46657 Eigenvalues --- 0.46846 0.46969 0.47030 0.47584 0.47838 Eigenvalues --- 0.48087 0.48574 0.49381 0.51032 0.51600 Eigenvalues --- 0.52716 0.53927 0.54372 0.56538 0.59706 Eigenvalues --- 0.64106 0.67951 1.26699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.27314176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18309978D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10934 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15863 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11195 0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57248 0.00000 0.00000 0.00002 0.00002 -1.57246 D15 2.56491 0.00000 0.00000 0.00002 0.00002 2.56493 D16 0.52383 0.00000 0.00000 0.00002 0.00002 0.52385 D17 1.52622 0.00000 0.00000 0.00002 0.00002 1.52624 D18 -0.61958 0.00000 0.00000 0.00002 0.00002 -0.61956 D19 -2.66065 0.00000 0.00000 0.00002 0.00002 -2.66063 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D30 0.91529 0.00000 0.00000 0.00001 0.00001 0.91530 D31 3.03274 0.00000 0.00000 0.00001 0.00001 3.03274 D32 -1.13712 0.00000 0.00000 0.00001 0.00001 -1.13711 D33 3.04566 0.00000 0.00000 0.00000 0.00000 3.04566 D34 -1.12008 0.00000 0.00000 0.00000 0.00000 -1.12008 D35 0.99325 0.00000 0.00000 0.00000 0.00000 0.99326 D36 -1.14883 -0.00000 0.00000 0.00000 0.00000 -1.14883 D37 0.96861 -0.00000 0.00000 0.00000 0.00000 0.96861 D38 3.08195 -0.00000 0.00000 0.00000 0.00000 3.08195 D39 -1.04907 0.00000 0.00000 0.00000 0.00000 -1.04907 D40 1.07927 0.00000 0.00000 0.00000 0.00000 1.07927 D41 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 D42 3.12177 -0.00000 0.00000 0.00000 0.00000 3.12177 D43 -1.03307 0.00000 0.00000 0.00000 0.00000 -1.03307 D44 1.03111 -0.00000 0.00000 0.00000 0.00000 1.03112 D45 1.01597 0.00000 0.00000 0.00000 0.00000 1.01597 D46 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D47 -1.07469 0.00000 0.00000 0.00000 0.00000 -1.07469 D48 -0.01481 -0.00000 0.00000 -0.00000 -0.00000 -0.01481 D49 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13958 D50 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 D51 -1.05800 0.00000 0.00000 -0.00000 -0.00000 -1.05800 D52 -2.11352 -0.00000 0.00000 -0.00000 -0.00000 -2.11352 D53 1.04489 -0.00000 0.00000 -0.00000 -0.00000 1.04489 D54 1.00530 0.00000 0.00000 0.00000 0.00000 1.00530 D55 3.10089 0.00000 0.00000 0.00000 0.00000 3.10089 D56 -1.09044 0.00000 0.00000 0.00000 0.00000 -1.09044 D57 -1.13255 -0.00000 0.00000 0.00000 0.00000 -1.13255 D58 0.96304 -0.00000 0.00000 0.00000 0.00000 0.96304 D59 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D60 3.08475 -0.00000 0.00000 0.00000 0.00000 3.08475 D61 -1.10285 -0.00000 0.00000 0.00000 0.00000 -1.10285 D62 0.98900 -0.00000 0.00000 0.00000 0.00000 0.98900 D63 2.36158 -0.00000 0.00000 -0.00001 -0.00001 2.36157 D64 -0.80684 -0.00000 0.00000 -0.00001 -0.00001 -0.80685 D65 -1.77325 -0.00000 0.00000 -0.00001 -0.00001 -1.77326 D66 1.34151 -0.00000 0.00000 -0.00001 -0.00001 1.34150 D67 0.30086 -0.00000 0.00000 -0.00001 -0.00001 0.30085 D68 -2.86757 0.00000 0.00000 -0.00001 -0.00001 -2.86758 D69 -0.01272 0.00000 0.00000 -0.00000 -0.00000 -0.01272 D70 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D71 3.10374 -0.00000 0.00000 -0.00000 -0.00000 3.10374 D72 -0.02226 -0.00000 0.00000 -0.00000 -0.00000 -0.02226 D73 2.87519 -0.00000 0.00000 -0.00002 -0.00002 2.87517 D74 -0.26812 -0.00000 0.00000 -0.00002 -0.00002 -0.26814 D75 -0.28279 -0.00000 0.00000 -0.00002 -0.00002 -0.28281 D76 2.85708 -0.00000 0.00000 -0.00002 -0.00002 2.85706 D77 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D78 -0.03126 -0.00000 0.00000 -0.00000 -0.00000 -0.03126 D79 -0.01059 0.00000 0.00000 -0.00000 -0.00000 -0.01059 D80 3.11204 -0.00000 0.00000 -0.00000 -0.00000 3.11204 D81 -3.13241 0.00000 0.00000 0.00000 0.00000 -3.13240 D82 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D85 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.052233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974694 6.690762 2 9 0 -2.005712 10.809886 2.800685 3 9 0 2.376885 9.376347 -0.045204 4 8 0 1.082205 8.429156 4.468246 5 7 0 1.113723 11.197466 5.094416 6 7 0 2.110731 10.925704 5.960568 7 7 0 2.709665 12.600576 4.564306 8 7 0 -0.487484 7.381426 6.489831 9 7 0 3.762022 4.214159 11.976207 10 6 0 3.041269 11.791818 5.602522 11 6 0 1.488453 12.192844 4.270744 12 6 0 -0.111224 10.433393 5.111896 13 6 0 -0.056026 9.193827 4.178893 14 6 0 -1.351085 8.339118 4.375555 15 6 0 -1.359634 7.114137 3.454090 16 6 0 -1.472871 7.892051 5.805472 17 6 0 -2.183144 7.278345 8.048182 18 6 0 -0.863338 7.033939 7.768629 19 6 0 2.979134 4.695365 11.264640 20 6 0 0.124099 6.441114 8.680367 21 6 0 -0.114186 6.366102 10.060065 22 6 0 0.815957 5.792543 10.910350 23 6 0 2.015207 5.286087 10.390444 24 6 0 2.268730 5.363307 9.014988 25 6 0 1.329038 5.936199 8.173047 26 6 0 0.063086 9.648904 2.729765 27 6 0 1.179773 9.297356 1.971191 28 6 0 1.290970 9.730393 0.659124 29 6 0 0.322974 10.513904 0.051133 30 6 0 -0.795759 10.871924 0.795768 31 6 0 -0.904813 10.438425 2.106543 32 1 0 3.992242 11.844993 6.115369 33 1 0 0.847735 12.585391 3.493334 34 1 0 0.913500 7.994714 5.326202 35 1 0 -2.211898 8.970711 4.138445 36 1 0 -2.733200 7.070681 8.954776 37 1 0 -1.027589 6.775004 10.479591 38 1 0 0.624872 5.741265 11.976804 39 1 0 3.197436 4.972026 8.613620 40 1 0 1.520210 5.990311 7.107173 41 1 0 1.956275 8.687228 2.415418 42 1 0 0.444784 10.833873 -0.977525 43 1 0 -1.585663 11.482753 0.372737 44 1 0 -0.939446 11.086308 4.831000 45 1 0 -0.257528 10.108589 6.143626 46 1 0 -0.475112 6.499508 3.636290 47 1 0 -2.250840 6.507576 3.634408 48 1 0 -1.360413 7.421569 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436660 3.891311 5.597120 2.838419 0.000000 6 N 5.915078 5.190702 6.208111 3.085068 1.348369 7 N 7.622594 5.343380 5.635066 4.478683 2.190152 8 N 2.553890 5.260148 7.408846 2.765586 4.367288 9 N 9.343900 12.687024 13.156030 9.017599 10.155742 10 C 7.197945 5.855468 6.178407 4.053642 2.080111 11 C 6.593027 4.035200 5.229663 3.790698 1.345227 12 C 4.083229 3.012064 5.822689 2.419819 1.443817 13 C 4.030934 2.883121 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713297 3.808269 5.596805 2.953026 5.047944 16 C 1.735557 4.222136 7.159201 2.933439 4.256975 17 C 1.713547 6.327677 9.523569 4.980242 5.912155 18 C 2.541054 6.343758 8.777351 4.077289 5.328709 19 C 8.184603 11.570420 12.255076 7.983139 9.155803 20 C 3.980310 7.628429 9.477669 4.755232 6.038317 21 C 4.696555 8.719157 10.834365 6.079143 7.036157 22 C 6.070422 9.944960 11.632038 6.965868 7.945246 23 C 6.760362 10.211983 11.214445 6.769180 7.987802 24 C 6.292555 9.303421 9.909756 5.610716 7.123365 25 C 4.977691 7.983462 8.970632 4.472282 6.099611 26 C 5.258509 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645483 3.656408 28 C 7.586999 4.076726 1.341878 4.030659 4.674990 29 C 7.831495 3.615303 2.349865 4.943025 5.150461 30 C 6.916895 2.342547 3.606890 4.793846 4.714920 31 C 5.596668 1.353438 4.065411 3.682804 3.684836 32 H 7.980654 6.930659 6.830538 4.780091 3.122100 33 H 6.782817 3.431376 5.015726 4.275479 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217364 35 H 2.840965 2.283568 6.222892 3.354573 4.114860 36 H 2.448669 7.237661 10.603240 6.044147 6.836048 37 H 4.420604 8.729411 11.363483 6.582075 7.289958 38 H 6.768008 10.807963 12.681169 7.988263 8.796383 39 H 7.118212 9.743900 9.749184 5.797420 7.448675 40 H 4.920739 7.362491 7.959625 3.619910 5.597399 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865273 4.503374 2.593572 5.987103 6.119490 43 H 7.356766 2.554236 4.507039 5.763260 5.446314 44 H 4.151762 2.309873 6.139982 3.358440 2.072980 45 H 3.489190 3.837085 6.765938 2.724385 2.041280 46 H 4.206829 4.649767 5.473891 2.615516 5.169268 47 H 3.464309 4.389197 6.571547 3.936616 5.953736 48 H 4.608593 3.471786 4.877947 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426370 6.416303 0.000000 9 N 9.162942 11.241696 7.628250 0.000000 10 C 1.320702 1.357182 5.717603 9.927953 0.000000 11 C 2.201903 1.320524 5.654946 11.322662 2.084632 12 C 2.428930 3.599160 3.369686 10.039904 3.467600 13 C 3.296755 4.404943 2.968398 10.008630 4.285967 14 C 4.602919 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920461 3.169828 10.357013 6.772326 16 C 4.697798 6.419058 1.303868 8.888698 5.968822 17 C 6.008221 8.025155 2.305287 7.756521 7.324424 18 C 5.221111 7.349931 1.377438 6.859215 6.524982 19 C 8.228270 10.366265 6.483145 1.162239 9.078716 20 C 5.608525 7.846406 2.461030 5.390397 6.827374 21 C 6.522737 8.777595 3.730523 4.829850 7.698375 22 C 7.247490 9.497775 4.874884 3.508082 8.313625 23 C 7.172043 9.376988 5.086127 2.591339 8.142575 24 C 6.347811 8.507706 4.248051 3.509883 7.318982 25 C 5.513734 7.703445 2.867342 4.832066 6.620242 26 C 4.032513 4.368328 4.425232 11.345275 4.659870 27 C 4.408325 4.469460 5.183498 11.515522 4.782685 28 C 5.496006 5.049860 6.532816 12.830094 5.634732 29 C 6.187655 5.515362 7.205976 13.918377 6.311902 30 C 5.926697 5.429375 6.685878 13.787727 6.218832 31 C 4.917769 4.876469 5.360281 12.567064 5.442895 32 H 2.099795 2.149816 6.334951 9.624554 1.081753 33 H 3.230629 2.148021 6.151672 12.269056 3.144841 34 H 3.229007 5.002066 1.921695 8.162673 4.361394 35 H 5.082052 6.130176 3.320910 10.942715 6.139864 36 H 6.876784 8.915198 3.348994 7.712111 8.177484 37 H 6.891947 9.104667 4.071566 5.633663 8.093815 38 H 8.079683 10.312208 5.833896 3.489092 9.114803 39 H 6.608017 8.650413 4.888182 3.492866 7.456585 40 H 5.101129 7.181684 2.519355 5.646940 6.183452 41 H 4.195560 4.527649 4.927263 10.708770 4.579664 42 H 7.135892 6.242020 8.279488 14.920585 7.138376 43 H 6.722908 6.104803 7.446188 14.699344 6.989612 44 H 3.256578 3.959817 4.084378 10.971974 4.115712 45 H 2.511939 4.184314 2.758651 9.215209 3.742742 46 H 5.628504 6.944569 2.986742 9.629659 6.651281 47 H 6.629794 7.911761 3.467921 10.535649 7.733247 48 H 6.080009 6.931681 4.176793 11.319266 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204301 4.782150 4.813013 3.912257 4.670204 18 C 6.661863 4.379519 4.266505 3.668016 4.343729 19 C 10.360932 8.962787 8.925030 8.915561 9.256353 20 C 7.374864 5.359818 5.279501 4.930516 5.474339 21 C 8.368728 6.405251 6.525917 6.142993 6.763845 22 C 9.246646 7.484599 7.592206 7.340617 7.878808 23 C 9.242915 7.673300 7.625208 7.538688 7.927441 24 C 8.352201 6.826718 6.592813 6.594153 6.866878 25 C 7.375567 5.627589 5.337022 5.232401 5.557432 26 C 3.298169 2.514032 1.523567 2.534569 2.995633 27 C 3.710401 3.580682 2.532167 3.620004 3.662516 28 C 4.375667 4.720967 3.806715 4.767384 4.656429 29 C 4.688528 5.079993 4.350247 5.121795 5.096048 30 C 4.363245 4.392022 3.848214 4.420222 4.637412 31 C 3.672802 3.108368 2.562050 3.123245 3.615748 32 H 3.129313 4.453988 5.212206 6.623387 7.622728 33 H 1.081194 2.858398 3.576238 4.862506 5.899884 34 H 4.366790 2.653892 1.922023 2.480058 3.073655 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123981 5.740237 5.872314 4.948580 5.669755 37 H 8.615871 6.560159 6.818610 6.309546 7.041515 38 H 10.087219 8.347746 8.555187 8.272378 8.857748 39 H 8.597756 7.282571 6.933644 7.070187 7.209458 40 H 6.820392 5.136505 4.617559 4.606839 4.785551 41 H 3.993799 3.820293 2.723204 3.860303 3.814277 42 H 5.520904 6.127853 5.434079 6.172877 6.060658 43 H 5.014866 5.072943 4.697425 5.095098 5.350760 44 H 2.726353 1.091399 2.187957 2.814947 4.224994 45 H 3.301553 1.091499 2.176595 2.730013 4.173126 46 H 6.055757 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760421 27 C 4.869612 7.232942 6.550393 10.525409 7.367877 28 C 6.123987 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983443 8.548522 12.909428 9.544152 30 C 5.868156 8.211951 7.959615 12.727803 9.090935 31 C 4.526454 6.850058 6.606924 11.486450 7.762236 32 H 6.751981 7.919939 7.032508 8.868966 7.123458 33 H 5.723516 7.622179 7.212804 11.277791 8.073481 34 H 2.436186 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826330 2.738688 2.728250 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881281 4.631995 2.674342 3.407062 40 H 3.777509 4.032290 2.684769 4.592372 2.151113 41 H 4.887107 7.130762 6.272196 9.761657 6.903005 42 H 7.638113 10.050432 9.625274 13.927485 10.614803 43 H 6.513100 8.771915 8.660999 13.621291 9.867022 44 H 3.381924 5.137862 5.005711 9.878823 6.125894 45 H 2.550381 3.917347 3.530030 8.124270 4.475607 46 H 2.764064 4.794658 4.184801 8.566123 5.079879 47 H 2.689894 4.481079 4.392494 9.426409 5.577316 48 H 3.434239 5.704171 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033773 9.075258 9.029449 7.920558 6.709406 27 C 8.700372 9.608571 9.363336 8.141109 7.055684 28 C 10.083184 10.991812 10.722638 9.478814 8.417624 29 C 10.843158 11.851450 11.708760 10.519758 9.377261 30 C 10.324445 11.432519 11.452550 10.358162 9.126904 31 C 8.970363 10.102093 10.183129 9.140832 7.877982 32 H 7.902001 8.349418 8.074910 7.306883 6.800039 33 H 9.095428 10.057630 10.110042 9.201434 8.145129 34 H 5.110574 6.003480 5.847817 4.729492 3.537609 35 H 6.800733 8.070152 8.398355 7.541224 6.166401 36 H 2.928707 4.249049 5.271934 5.285646 4.289514 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253185 9.046734 8.670195 7.395973 6.411854 42 H 11.920647 12.917986 12.746564 11.537079 10.416434 43 H 11.053944 12.214236 12.317442 11.269094 10.005227 44 H 7.092568 8.250084 8.560371 7.781445 6.545144 45 H 5.418971 6.519377 6.815960 6.094620 4.903527 46 H 6.435289 7.421496 7.300183 6.144104 4.914716 47 H 6.773063 7.928168 8.083021 7.119446 5.808722 48 H 7.826869 8.928788 8.928318 7.816190 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632352 5.619132 6.445077 7.211815 7.222878 33 H 3.133955 3.638453 4.047248 4.051565 3.593592 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207200 37 H 8.337187 9.144812 10.514353 11.160472 10.517363 38 H 10.054500 10.633250 12.018598 12.848768 12.383756 39 H 8.143530 8.179323 9.463122 10.596751 10.577013 40 H 5.888141 6.118068 7.457754 8.466638 8.308290 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428808 46 H 3.321165 3.652281 4.735101 5.441109 5.223926 47 H 4.005068 4.724222 5.637666 5.959449 5.405799 48 H 2.663181 3.187432 3.925587 4.235474 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483076 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432177 4.992603 4.943486 0.000000 35 H 2.826885 7.117660 4.779481 3.483023 0.000000 36 H 7.847483 8.722836 8.547659 5.226740 5.203741 37 H 9.140222 8.363607 9.278213 5.640296 6.814239 38 H 11.037449 9.107749 10.902339 7.027933 8.939600 39 H 9.436737 7.355994 9.471101 5.015987 8.079453 40 H 7.118479 6.432100 7.550307 2.749106 5.623590 41 H 3.368667 5.273166 4.193619 3.168536 4.519165 42 H 3.389583 7.994746 4.818585 6.929466 6.058258 43 H 2.135477 8.013867 4.107963 6.553553 4.569801 44 H 2.800646 5.152355 2.688981 3.638212 2.564081 45 H 4.101927 4.590909 3.792124 2.551069 3.022429 46 H 4.247333 7.394409 6.229633 2.649469 3.061933 47 H 4.426932 8.580167 6.823555 3.884172 2.514479 48 H 3.065672 7.872797 5.720526 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306858 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300252 4.958166 4.303582 0.000000 40 H 4.761547 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808572 10.093138 7.332184 5.429188 42 H 11.086560 12.243685 13.920551 11.572745 9.485725 43 H 9.717748 11.163461 13.134136 11.540353 9.228542 44 H 6.028959 7.106454 9.059751 8.294965 6.099185 45 H 4.822904 5.523258 7.340171 6.664977 4.587917 46 H 5.806160 6.871092 8.446838 6.371391 4.035792 47 H 5.371786 6.958764 8.857343 7.538845 5.152522 48 H 6.700825 8.106801 9.918426 8.081791 5.696708 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491173 6.396892 6.059442 4.762527 4.399947 47 H 4.892508 6.874094 5.986096 4.910842 4.820452 48 H 3.549987 5.132955 4.547083 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917116236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000014 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3130 1505. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000064 -0.000000325 -0.000000348 2 9 0.000000147 0.000000419 0.000000235 3 9 0.000000422 0.000001051 0.000000292 4 8 0.000000128 0.000000222 0.000000001 5 7 -0.000000082 0.000000090 0.000000656 6 7 -0.000000119 -0.000000008 0.000000491 7 7 0.000000115 0.000000212 0.000001004 8 7 -0.000000060 -0.000000175 -0.000000308 9 7 -0.000000384 -0.000001086 -0.000000535 10 6 -0.000000118 0.000000111 0.000000801 11 6 -0.000000060 0.000000145 0.000000716 12 6 -0.000000034 0.000000045 0.000000303 13 6 0.000000016 0.000000259 0.000000024 14 6 0.000000085 0.000000130 -0.000000175 15 6 0.000000197 0.000000328 -0.000000380 16 6 0.000000019 -0.000000125 -0.000000208 17 6 -0.000000197 -0.000000535 -0.000000420 18 6 -0.000000111 -0.000000456 -0.000000395 19 6 -0.000000329 -0.000000979 -0.000000481 20 6 -0.000000163 -0.000000604 -0.000000393 21 6 -0.000000299 -0.000000858 -0.000000423 22 6 -0.000000325 -0.000000994 -0.000000469 23 6 -0.000000277 -0.000000858 -0.000000466 24 6 -0.000000157 -0.000000601 -0.000000379 25 6 -0.000000166 -0.000000430 -0.000000414 26 6 0.000000169 0.000000471 0.000000181 27 6 0.000000226 0.000000673 0.000000210 28 6 0.000000290 0.000000913 0.000000337 29 6 0.000000379 0.000000971 0.000000352 30 6 0.000000283 0.000000822 0.000000343 31 6 0.000000217 0.000000561 0.000000285 32 1 -0.000000159 -0.000000014 0.000000876 33 1 0.000000002 0.000000396 0.000000742 34 1 0.000000002 0.000000008 0.000000020 35 1 0.000000097 0.000000173 -0.000000106 36 1 -0.000000236 -0.000000717 -0.000000502 37 1 -0.000000334 -0.000000968 -0.000000425 38 1 -0.000000420 -0.000001185 -0.000000489 39 1 -0.000000143 -0.000000484 -0.000000432 40 1 -0.000000051 -0.000000265 -0.000000367 41 1 0.000000227 0.000000599 0.000000145 42 1 0.000000420 0.000001179 0.000000426 43 1 0.000000303 0.000000877 0.000000385 44 1 -0.000000029 0.000000089 0.000000381 45 1 -0.000000072 -0.000000152 0.000000229 46 1 0.000000191 0.000000307 -0.000000434 47 1 0.000000193 0.000000255 -0.000000567 48 1 0.000000261 0.000000510 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001185 RMS 0.000000451 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 0.000000021 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= 5.23D-11 DEPred=-1.05D-11 R=-4.97D+00 Trust test=-4.97D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 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 --- 0.00214 0.00311 0.00326 0.00397 0.00765 Eigenvalues --- 0.00958 0.00968 0.01184 0.01453 0.01657 Eigenvalues --- 0.01805 0.01902 0.02039 0.02074 0.02078 Eigenvalues --- 0.02139 0.02152 0.02174 0.02184 0.02194 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02241 Eigenvalues --- 0.02262 0.02267 0.02288 0.02299 0.02423 Eigenvalues --- 0.02440 0.02503 0.03158 0.04629 0.04736 Eigenvalues --- 0.04901 0.05041 0.05482 0.05556 0.05595 Eigenvalues --- 0.05752 0.05914 0.06070 0.06676 0.07379 Eigenvalues --- 0.07548 0.08478 0.08860 0.09799 0.12751 Eigenvalues --- 0.15055 0.15330 0.15832 0.15913 0.15933 Eigenvalues --- 0.15969 0.16002 0.16003 0.16009 0.16025 Eigenvalues --- 0.16036 0.16051 0.16147 0.17017 0.18465 Eigenvalues --- 0.19162 0.19607 0.20980 0.21708 0.22129 Eigenvalues --- 0.22215 0.22824 0.23009 0.23474 0.23839 Eigenvalues --- 0.24103 0.24513 0.24757 0.24919 0.25006 Eigenvalues --- 0.25059 0.25328 0.25747 0.25966 0.26884 Eigenvalues --- 0.27289 0.28554 0.29474 0.30388 0.30917 Eigenvalues --- 0.32886 0.33609 0.34451 0.34509 0.34530 Eigenvalues --- 0.34637 0.34713 0.34780 0.34839 0.35350 Eigenvalues --- 0.35420 0.35462 0.35480 0.35501 0.35508 Eigenvalues --- 0.35722 0.35919 0.36012 0.36590 0.37147 Eigenvalues --- 0.39493 0.40957 0.41649 0.42159 0.42470 Eigenvalues --- 0.42917 0.44035 0.45496 0.45947 0.46647 Eigenvalues --- 0.46858 0.46981 0.47025 0.47593 0.47801 Eigenvalues --- 0.48088 0.48587 0.49476 0.51194 0.51628 Eigenvalues --- 0.52694 0.53934 0.54354 0.56529 0.59697 Eigenvalues --- 0.64174 0.67939 1.26693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-8.59401200D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13900602D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 -0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 -0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 -0.00000 0.00000 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0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.942016D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.974690 6.690761 2 9 0 -2.005713 10.809890 2.800685 3 9 0 2.376878 9.376340 -0.045207 4 8 0 1.082202 8.429157 4.468246 5 7 0 1.113727 11.197462 5.094418 6 7 0 2.110726 10.925703 5.960580 7 7 0 2.709682 12.600557 4.564306 8 7 0 -0.487485 7.381430 6.489832 9 7 0 3.762028 4.214171 11.976207 10 6 0 3.041273 11.791808 5.602534 11 6 0 1.488470 12.192829 4.270738 12 6 0 -0.111224 10.433396 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351088 8.339121 4.375556 15 6 0 -1.359641 7.114142 3.454091 16 6 0 -1.472872 7.892053 5.805473 17 6 0 -2.183146 7.278340 8.048180 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979139 4.695374 11.264640 20 6 0 0.124100 6.441116 8.680366 21 6 0 -0.114194 6.366085 10.060062 22 6 0 0.815951 5.792528 10.910347 23 6 0 2.015211 5.286094 10.390444 24 6 0 2.268741 5.363331 9.014991 25 6 0 1.329048 5.936221 8.173049 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179769 9.297354 1.971189 28 6 0 1.290965 9.730389 0.659122 29 6 0 0.322970 10.513902 0.051131 30 6 0 -0.795761 10.871925 0.795767 31 6 0 -0.904815 10.438427 2.106543 32 1 0 3.992241 11.844983 6.115389 33 1 0 0.847762 12.585373 3.493318 34 1 0 0.913497 7.994716 5.326202 35 1 0 -2.211901 8.970717 4.138448 36 1 0 -2.733203 7.070673 8.954774 37 1 0 -1.027605 6.774970 10.479587 38 1 0 0.624859 5.741236 11.976799 39 1 0 3.197455 4.972067 8.613625 40 1 0 1.520227 5.990346 7.107177 41 1 0 1.956270 8.687224 2.415415 42 1 0 0.444780 10.833870 -0.977528 43 1 0 -1.585664 11.482755 0.372736 44 1 0 -0.939443 11.086314 4.830997 45 1 0 -0.257530 10.108592 6.143624 46 1 0 -0.475119 6.499511 3.636288 47 1 0 -2.250848 6.507582 3.634410 48 1 0 -1.360422 7.421574 2.405473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907971 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436665 3.891315 5.597123 2.838415 0.000000 6 N 5.915077 5.190705 6.208127 3.085071 1.348369 7 N 7.622600 5.343389 5.635064 4.478672 2.190152 8 N 2.553890 5.260149 7.408844 2.765584 4.367283 9 N 9.343900 12.687024 13.156027 9.017598 10.155732 10 C 7.197945 5.855475 6.178421 4.053639 2.080111 11 C 6.593037 4.035207 5.229652 3.790685 1.345227 12 C 4.083236 3.012064 5.822690 2.419818 1.443817 13 C 4.030936 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875091 2.436718 3.842159 15 C 3.713292 3.808268 5.596803 2.953028 5.047943 16 C 1.735557 4.222137 7.159200 2.933438 4.256973 17 C 1.713547 6.327681 9.523568 4.980242 5.912158 18 C 2.541054 6.343760 8.777350 4.077289 5.328707 19 C 8.184604 11.570420 12.255073 7.983138 9.155794 20 C 3.980310 7.628430 9.477668 4.755231 6.038313 21 C 4.696554 8.719164 10.834369 6.079148 7.036165 22 C 6.070422 9.944965 11.632041 6.965872 7.945251 23 C 6.760363 10.211983 11.214443 6.769179 7.987794 24 C 6.292556 9.303417 9.909749 5.610709 7.123345 25 C 4.977692 7.983457 8.970625 4.472274 6.099590 26 C 5.258511 2.373359 3.623314 2.355569 3.015539 27 C 6.417900 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341879 4.030659 4.674994 29 C 7.831497 3.615303 2.349865 4.943025 5.150465 30 C 6.916898 2.342547 3.606890 4.793846 4.714925 31 C 5.596671 1.353438 4.065411 3.682803 3.684840 32 H 7.980652 6.930666 6.830559 4.780091 3.122100 33 H 6.782831 3.431384 5.015700 4.275462 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217359 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237666 10.603239 6.044148 6.836052 37 H 4.420603 8.729423 11.363491 6.582085 7.289979 38 H 6.768007 10.807971 12.681175 7.988270 8.796395 39 H 7.118213 9.743891 9.749171 5.797408 7.448644 40 H 4.920741 7.362481 7.959611 3.619893 5.597366 41 H 6.556613 4.511258 2.589683 2.246042 3.766727 42 H 8.865274 4.503374 2.593573 5.987103 6.119494 43 H 7.356769 2.554236 4.507039 5.763260 5.446318 44 H 4.151773 2.309873 6.139981 3.358440 2.072981 45 H 3.489196 3.837083 6.765939 2.724385 2.041279 46 H 4.206824 4.649766 5.473887 2.615519 5.169267 47 H 3.464301 4.389197 6.571545 3.936617 5.953735 48 H 4.608589 3.471783 4.877946 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426362 6.416293 0.000000 9 N 9.162927 11.241672 7.628251 0.000000 10 C 1.320702 1.357182 5.717592 9.927930 0.000000 11 C 2.201903 1.320524 5.654939 11.322646 2.084632 12 C 2.428929 3.599160 3.369685 10.039902 3.467600 13 C 3.296759 4.404940 2.968398 10.008630 4.285968 14 C 4.602919 5.889424 2.476519 10.046347 5.720083 15 C 5.731836 6.920457 3.169830 10.357017 6.772327 16 C 4.697793 6.419055 1.303868 8.888699 5.968817 17 C 6.008217 8.025157 2.305287 7.756522 7.324421 18 C 5.221104 7.349925 1.377438 6.859216 6.524973 19 C 8.228256 10.366244 6.483146 1.162239 9.078694 20 C 5.608515 7.846395 2.461030 5.390397 6.827361 21 C 6.522740 8.777600 3.730525 4.829850 7.698376 22 C 7.247490 9.497774 4.874885 3.508082 8.313621 23 C 7.172029 9.376969 5.086128 2.591339 8.142555 24 C 6.347785 8.507671 4.248050 3.509883 7.318947 25 C 5.513707 7.703412 2.867341 4.832066 6.620209 26 C 4.032522 4.368329 4.425231 11.345274 4.659878 27 C 4.408339 4.469458 5.183496 11.515521 4.782695 28 C 5.496021 5.049860 6.532815 12.830092 5.634745 29 C 6.187668 5.515367 7.205975 13.918375 6.311916 30 C 5.926707 5.429383 6.685878 13.787726 6.218844 31 C 4.917777 4.876475 5.360281 12.567063 5.442904 32 H 2.099795 2.149816 6.334939 9.624525 1.081753 33 H 3.230629 2.148021 6.151666 12.269042 3.144841 34 H 3.229006 5.002054 1.921693 8.162673 4.361387 35 H 5.082050 6.130178 3.320910 10.942715 6.139864 36 H 6.876779 8.915202 3.348994 7.712113 8.177481 37 H 6.891961 9.104687 4.071569 5.633662 8.093830 38 H 8.079690 10.312217 5.833897 3.489092 9.114809 39 H 6.607981 8.650362 4.888180 3.492866 7.456536 40 H 5.101090 7.181635 2.519352 5.646940 6.183405 41 H 4.195574 4.527642 4.927261 10.708768 4.579672 42 H 7.135906 6.242026 8.279488 14.920583 7.138391 43 H 6.722917 6.104813 7.446189 14.699343 6.989624 44 H 3.256576 3.959820 4.084380 10.971974 4.115712 45 H 2.511934 4.184315 2.758650 9.215209 3.742739 46 H 5.628508 6.944562 2.986745 9.629665 6.651282 47 H 6.629795 7.911758 3.467924 10.535654 7.733246 48 H 6.080015 6.931680 4.176796 11.319271 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879772 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204307 4.782156 4.813015 3.912256 4.670201 18 C 6.661861 4.379522 4.266506 3.668016 4.343729 19 C 10.360917 8.962785 8.925030 8.915562 9.256357 20 C 7.374858 5.359820 5.279502 4.930517 5.474341 21 C 8.368737 6.405263 6.525923 6.142996 6.763844 22 C 9.246650 7.484608 7.592211 7.340619 7.878808 23 C 9.242903 7.673300 7.625208 7.538689 7.927445 24 C 8.352173 6.826709 6.592808 6.594152 6.866885 25 C 7.375540 5.627578 5.337016 5.232401 5.557438 26 C 3.298164 2.514032 1.523566 2.534569 2.995632 27 C 3.710391 3.580683 2.532167 3.620003 3.662515 28 C 4.375659 4.720968 3.806714 4.767384 4.656427 29 C 4.688525 5.079993 4.350247 5.121795 5.096046 30 C 4.363247 4.392022 3.848214 4.420222 4.637410 31 C 3.672804 3.108368 2.562049 3.123245 3.615746 32 H 3.129313 4.453988 5.212208 6.623386 7.622730 33 H 1.081194 2.858399 3.576229 4.862503 5.899876 34 H 4.366778 2.653892 1.922022 2.480058 3.073657 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123989 5.740244 5.872316 4.948580 5.669751 37 H 8.615895 6.560180 6.818621 6.309550 7.041512 38 H 10.087232 8.347760 8.555195 8.272380 8.857747 39 H 8.597715 7.282554 6.933634 7.070186 7.209466 40 H 6.820351 5.136485 4.617546 4.606837 4.785561 41 H 3.993786 3.820294 2.723204 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060656 43 H 5.014871 5.072943 4.697424 5.095098 5.350758 44 H 2.726359 1.091399 2.187958 2.814950 4.224996 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055748 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451888 2.423444 25 C 4.157097 3.761966 2.484976 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550392 10.525407 7.367876 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909426 9.544152 30 C 5.868157 8.211954 7.959616 12.727803 9.090936 31 C 4.526455 6.850061 6.606926 11.486449 7.762237 32 H 6.751975 7.919932 7.032496 8.868938 7.123441 33 H 5.723517 7.622189 7.212805 11.277779 8.073478 34 H 2.436185 4.184681 3.169493 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032293 2.684770 4.592372 2.151113 41 H 4.887105 7.130761 6.272195 9.761655 6.903004 42 H 7.638113 10.050432 9.625274 13.927483 10.614803 43 H 6.513102 8.771918 8.661001 13.621290 9.867023 44 H 3.381929 5.137872 5.005717 9.878824 6.125898 45 H 2.550381 3.917353 3.530033 8.124270 4.475610 46 H 2.764064 4.794656 4.184802 8.566129 5.079882 47 H 2.689893 4.481074 4.392493 9.426414 5.577317 48 H 3.434239 5.704169 5.400073 10.234687 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033779 9.075262 9.029448 7.920552 6.709399 27 C 8.700377 9.608575 9.363334 8.141102 7.055677 28 C 10.083189 10.991815 10.722636 9.478807 8.417617 29 C 10.843164 11.851454 11.708759 10.519752 9.377255 30 C 10.324451 11.432524 11.452550 10.358157 9.126899 31 C 8.970369 10.102098 10.183129 9.140826 7.877976 32 H 7.901998 8.349410 8.074885 7.306842 6.800002 33 H 9.095440 10.057637 10.110032 9.201409 8.145105 34 H 5.110579 6.003484 5.847816 4.729486 3.537601 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928705 4.249048 5.271935 5.285649 4.289517 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253189 9.046737 8.670193 7.395965 6.411846 42 H 11.920652 12.917990 12.746562 11.537073 10.416427 43 H 11.053951 12.214241 12.317442 11.269088 10.005222 44 H 7.092581 8.250095 8.560372 7.781438 6.545137 45 H 5.418984 6.519387 6.815960 6.094612 4.903517 46 H 6.435289 7.421497 7.300188 6.144112 4.914725 47 H 6.773059 7.928166 8.083025 7.119455 5.808731 48 H 7.826870 8.928789 8.928323 7.816196 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632363 5.619147 6.445095 7.211834 7.222893 33 H 3.133941 3.638431 4.047225 4.051549 3.593585 34 H 3.193906 3.608862 4.993664 5.875491 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023516 9.207203 37 H 8.337197 9.144822 10.514362 11.160482 10.517374 38 H 10.054508 10.633256 12.018605 12.848776 12.383764 39 H 8.143520 8.179310 9.463110 10.596740 10.577003 40 H 5.888129 6.118054 7.457741 8.466626 8.308279 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921158 4.976793 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652278 4.735097 5.441105 5.223923 47 H 4.005067 4.724221 5.637665 5.959448 5.405798 48 H 2.663180 3.187432 3.925586 4.235472 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483086 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992598 4.943472 0.000000 35 H 2.826886 7.117659 4.779484 3.483022 0.000000 36 H 7.847486 8.722828 8.547673 5.226739 5.203740 37 H 9.140234 8.363618 9.278240 5.640305 6.814243 38 H 11.037457 9.107750 10.902355 7.027939 8.939602 39 H 9.436727 7.355939 9.471062 5.015976 8.079451 40 H 7.118468 6.432050 7.550269 2.749089 5.623587 41 H 3.368667 5.273180 4.193594 3.168536 4.519165 42 H 3.389583 7.994767 4.818570 6.929466 6.058259 43 H 2.135477 8.013882 4.107963 6.553552 4.569803 44 H 2.800645 5.152354 2.688990 3.638212 2.564083 45 H 4.101926 4.590905 3.792128 2.551069 3.022425 46 H 4.247330 7.394411 6.229620 2.649472 3.061933 47 H 4.426931 8.580167 6.823550 3.884174 2.514479 48 H 3.065670 7.872803 5.720516 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306851 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761552 4.298864 4.957516 2.473736 0.000000 41 H 8.207777 8.808581 10.093144 7.332171 5.429172 42 H 11.086561 12.243695 13.920558 11.572733 9.485713 43 H 9.717751 11.163473 13.134144 11.540344 9.228532 44 H 6.028970 7.106478 9.059767 8.294951 6.099168 45 H 4.822911 5.523280 7.340186 6.664961 4.587897 46 H 5.806157 6.871089 8.446838 6.371402 4.035805 47 H 5.371779 6.958756 8.857338 7.538859 5.152538 48 H 6.700821 8.106799 9.918426 8.081799 5.696716 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976518 4.522263 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491170 6.396888 6.059439 4.762529 4.399948 47 H 4.892507 6.874092 5.986095 4.910844 4.820451 48 H 3.549988 5.132953 4.547080 4.414828 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918675885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000007 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2818 390. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2792 367. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000091 -0.000000316 -0.000000296 2 9 0.000000123 0.000000418 0.000000245 3 9 0.000000378 0.000001071 0.000000319 4 8 0.000000079 0.000000188 -0.000000037 5 7 -0.000000054 0.000000027 0.000000468 6 7 -0.000000108 -0.000000028 0.000000706 7 7 -0.000000142 0.000000203 0.000000948 8 7 -0.000000040 -0.000000222 -0.000000284 9 7 -0.000000414 -0.000001064 -0.000000555 10 6 -0.000000057 0.000000023 0.000000672 11 6 -0.000000006 0.000000371 0.000000805 12 6 0.000000039 0.000000039 0.000000284 13 6 0.000000117 0.000000236 0.000000140 14 6 0.000000114 0.000000106 -0.000000172 15 6 0.000000174 0.000000319 -0.000000370 16 6 -0.000000017 -0.000000123 -0.000000272 17 6 -0.000000142 -0.000000523 -0.000000471 18 6 -0.000000169 -0.000000479 -0.000000247 19 6 -0.000000142 -0.000001109 -0.000000341 20 6 -0.000000194 -0.000000579 -0.000000394 21 6 -0.000000305 -0.000000818 -0.000000508 22 6 -0.000000437 -0.000000922 -0.000000441 23 6 -0.000000355 -0.000000811 -0.000000477 24 6 -0.000000210 -0.000000567 -0.000000599 25 6 -0.000000157 -0.000000473 -0.000000392 26 6 0.000000194 0.000000499 0.000000181 27 6 0.000000271 0.000000642 0.000000201 28 6 0.000000329 0.000000906 0.000000258 29 6 0.000000370 0.000000990 0.000000368 30 6 0.000000295 0.000000810 0.000000354 31 6 0.000000171 0.000000596 0.000000197 32 1 -0.000000143 -0.000000026 0.000000890 33 1 0.000000042 0.000000372 0.000000802 34 1 0.000000014 0.000000026 -0.000000001 35 1 0.000000083 0.000000183 -0.000000118 36 1 -0.000000205 -0.000000735 -0.000000498 37 1 -0.000000317 -0.000000938 -0.000000415 38 1 -0.000000402 -0.000001175 -0.000000449 39 1 -0.000000113 -0.000000526 -0.000000422 40 1 -0.000000053 -0.000000283 -0.000000369 41 1 0.000000221 0.000000606 0.000000165 42 1 0.000000429 0.000001171 0.000000436 43 1 0.000000299 0.000000869 0.000000398 44 1 -0.000000024 0.000000077 0.000000350 45 1 -0.000000125 -0.000000121 0.000000274 46 1 0.000000209 0.000000317 -0.000000427 47 1 0.000000200 0.000000262 -0.000000567 48 1 0.000000270 0.000000512 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001175 RMS 0.000000451 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 0.000000035 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= -2.82D-11 DEPred=-3.94D-12 R= 7.15D+00 Trust test= 7.15D+00 RLast= 4.62D-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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00215 0.00303 0.00330 0.00419 0.00775 Eigenvalues --- 0.00962 0.00972 0.01173 0.01450 0.01656 Eigenvalues --- 0.01805 0.01902 0.02039 0.02073 0.02078 Eigenvalues --- 0.02139 0.02153 0.02173 0.02184 0.02194 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02267 0.02288 0.02296 0.02421 Eigenvalues --- 0.02449 0.02503 0.03159 0.04628 0.04728 Eigenvalues --- 0.04902 0.05043 0.05482 0.05563 0.05593 Eigenvalues --- 0.05790 0.05960 0.06070 0.06678 0.07389 Eigenvalues --- 0.07513 0.08476 0.08842 0.09798 0.12737 Eigenvalues --- 0.15041 0.15314 0.15848 0.15913 0.15927 Eigenvalues --- 0.15968 0.16002 0.16003 0.16009 0.16025 Eigenvalues --- 0.16033 0.16050 0.16145 0.17007 0.18516 Eigenvalues --- 0.19050 0.19580 0.20889 0.21723 0.22123 Eigenvalues --- 0.22258 0.22846 0.23005 0.23475 0.23837 Eigenvalues --- 0.24103 0.24495 0.24747 0.24916 0.24999 Eigenvalues --- 0.25062 0.25318 0.25740 0.25961 0.26880 Eigenvalues --- 0.27256 0.28588 0.29474 0.30394 0.30885 Eigenvalues --- 0.32904 0.33624 0.34449 0.34510 0.34528 Eigenvalues --- 0.34631 0.34709 0.34773 0.34831 0.35349 Eigenvalues --- 0.35420 0.35462 0.35484 0.35500 0.35509 Eigenvalues --- 0.35724 0.35917 0.36013 0.36575 0.37179 Eigenvalues --- 0.39505 0.41045 0.41660 0.42244 0.42453 Eigenvalues --- 0.42884 0.44035 0.45466 0.45719 0.46660 Eigenvalues --- 0.46827 0.46981 0.47026 0.47596 0.47792 Eigenvalues --- 0.48086 0.48579 0.49419 0.51097 0.51599 Eigenvalues --- 0.52702 0.53945 0.54347 0.56534 0.59672 Eigenvalues --- 0.64121 0.67934 1.26714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.25341169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15178508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -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 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.597619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963370 7.974694 6.690761 2 9 0 -2.005712 10.809885 2.800685 3 9 0 2.376887 9.376351 -0.045203 4 8 0 1.082205 8.429155 4.468246 5 7 0 1.113722 11.197466 5.094416 6 7 0 2.110732 10.925702 5.960564 7 7 0 2.709659 12.600582 4.564307 8 7 0 -0.487484 7.381424 6.489830 9 7 0 3.762020 4.214158 11.976209 10 6 0 3.041268 11.791820 5.602519 11 6 0 1.488447 12.192848 4.270747 12 6 0 -0.111224 10.433391 5.111896 13 6 0 -0.056025 9.193826 4.178893 14 6 0 -1.351084 8.339116 4.375554 15 6 0 -1.359632 7.114136 3.454089 16 6 0 -1.472870 7.892049 5.805471 17 6 0 -2.183144 7.278345 8.048181 18 6 0 -0.863338 7.033939 7.768628 19 6 0 2.979133 4.695364 11.264641 20 6 0 0.124099 6.441114 8.680366 21 6 0 -0.114182 6.366111 10.060066 22 6 0 0.815961 5.792551 10.910351 23 6 0 2.015206 5.286086 10.390445 24 6 0 2.268725 5.363297 9.014987 25 6 0 1.329034 5.936189 8.173046 26 6 0 0.063086 9.648904 2.729765 27 6 0 1.179775 9.297358 1.971191 28 6 0 1.290971 9.730396 0.659125 29 6 0 0.322975 10.513906 0.051134 30 6 0 -0.795758 10.871925 0.795769 31 6 0 -0.904813 10.438425 2.106544 32 1 0 3.992242 11.844995 6.115364 33 1 0 0.847727 12.585398 3.493340 34 1 0 0.913501 7.994713 5.326201 35 1 0 -2.211897 8.970709 4.138444 36 1 0 -2.733199 7.070682 8.954776 37 1 0 -1.027581 6.775021 10.479593 38 1 0 0.624879 5.741281 11.976806 39 1 0 3.197428 4.972009 8.613619 40 1 0 1.520203 5.990294 7.107171 41 1 0 1.956277 8.687230 2.415418 42 1 0 0.444785 10.833876 -0.977524 43 1 0 -1.585662 11.482753 0.372738 44 1 0 -0.939447 11.086305 4.831001 45 1 0 -0.257527 10.108586 6.143626 46 1 0 -0.475110 6.499506 3.636290 47 1 0 -2.250838 6.507575 3.634406 48 1 0 -1.360410 7.421568 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907964 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436658 3.891310 5.597118 2.838420 0.000000 6 N 5.915078 5.190700 6.208105 3.085066 1.348369 7 N 7.622592 5.343378 5.635068 4.478687 2.190152 8 N 2.553891 5.260148 7.408847 2.765586 4.367289 9 N 9.343900 12.687024 13.156032 9.017600 10.155744 10 C 7.197944 5.855466 6.178403 4.053643 2.080111 11 C 6.593024 4.035198 5.229666 3.790702 1.345227 12 C 4.083227 3.012064 5.822689 2.419819 1.443817 13 C 4.030933 2.883120 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713298 3.808270 5.596806 2.953026 5.047944 16 C 1.735558 4.222135 7.159201 2.933439 4.256975 17 C 1.713547 6.327675 9.523569 4.980241 5.912153 18 C 2.541054 6.343757 8.777352 4.077289 5.328708 19 C 8.184603 11.570420 12.255078 7.983140 9.155805 20 C 3.980310 7.628428 9.477670 4.755232 6.038317 21 C 4.696555 8.719153 10.834364 6.079140 7.036150 22 C 6.070422 9.944957 11.632037 6.965866 7.945241 23 C 6.760362 10.211983 11.214447 6.769181 7.987803 24 C 6.292555 9.303424 9.909761 5.610720 7.123373 25 C 4.977690 7.983464 8.970637 4.472286 6.099619 26 C 5.258508 2.373359 3.623314 2.355569 3.015536 27 C 6.417899 3.622585 2.346308 2.645483 3.656407 28 C 7.586999 4.076726 1.341878 4.030659 4.674989 29 C 7.831495 3.615303 2.349865 4.943025 5.150459 30 C 6.916894 2.342547 3.606890 4.793846 4.714919 31 C 5.596667 1.353438 4.065411 3.682803 3.684835 32 H 7.980655 6.930657 6.830532 4.780091 3.122100 33 H 6.782812 3.431374 5.015735 4.275485 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217365 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237660 10.603241 6.044147 6.836046 37 H 4.420604 8.729404 11.363479 6.582070 7.289947 38 H 6.768008 10.807958 12.681166 7.988260 8.796375 39 H 7.118211 9.743904 9.749191 5.797426 7.448687 40 H 4.920738 7.362496 7.959632 3.619918 5.597414 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865272 4.503374 2.593573 5.987103 6.119488 43 H 7.356764 2.554236 4.507039 5.763260 5.446312 44 H 4.151758 2.309873 6.139982 3.358440 2.072980 45 H 3.489189 3.837086 6.765938 2.724385 2.041280 46 H 4.206829 4.649768 5.473893 2.615516 5.169269 47 H 3.464311 4.389197 6.571548 3.936615 5.953736 48 H 4.608594 3.471787 4.877947 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426371 6.416305 0.000000 9 N 9.162945 11.241701 7.628251 0.000000 10 C 1.320702 1.357182 5.717605 9.927959 0.000000 11 C 2.201903 1.320524 5.654948 11.322666 2.084632 12 C 2.428930 3.599160 3.369685 10.039904 3.467600 13 C 3.296754 4.404945 2.968398 10.008631 4.285966 14 C 4.602918 5.889427 2.476519 10.046346 5.720084 15 C 5.731831 6.920463 3.169828 10.357013 6.772327 16 C 4.697798 6.419059 1.303868 8.888698 5.968822 17 C 6.008222 8.025154 2.305287 7.756521 7.324424 18 C 5.221112 7.349932 1.377438 6.859215 6.524983 19 C 8.228273 10.366271 6.483145 1.162239 9.078721 20 C 5.608527 7.846408 2.461030 5.390397 6.827377 21 C 6.522732 8.777589 3.730523 4.829850 7.698371 22 C 7.247487 9.497771 4.874884 3.508083 8.313621 23 C 7.172045 9.376992 5.086127 2.591339 8.142580 24 C 6.347820 8.507718 4.248052 3.509883 7.318994 25 C 5.513743 7.703457 2.867343 4.832066 6.620254 26 C 4.032509 4.368329 4.425232 11.345276 4.659868 27 C 4.408320 4.469462 5.183498 11.515524 4.782682 28 C 5.496001 5.049861 6.532817 12.830096 5.634728 29 C 6.187650 5.515361 7.205976 13.918379 6.311898 30 C 5.926693 5.429373 6.685878 13.787728 6.218828 31 C 4.917766 4.876467 5.360281 12.567064 5.442892 32 H 2.099795 2.149816 6.334953 9.624561 1.081753 33 H 3.230629 2.148021 6.151673 12.269059 3.144841 34 H 3.229006 5.002069 1.921695 8.162674 4.361395 35 H 5.082052 6.130176 3.320910 10.942716 6.139864 36 H 6.876784 8.915196 3.348994 7.712111 8.177484 37 H 6.891936 9.104654 4.071564 5.633663 8.093803 38 H 8.079675 10.312199 5.833895 3.489092 9.114795 39 H 6.608031 8.650432 4.888183 3.492866 7.456604 40 H 5.101145 7.181703 2.519356 5.646940 6.183471 41 H 4.195555 4.527653 4.927264 10.708772 4.579662 42 H 7.135887 6.242019 8.279489 14.920587 7.138372 43 H 6.722905 6.104800 7.446188 14.699344 6.989608 44 H 3.256578 3.959816 4.084376 10.971973 4.115712 45 H 2.511940 4.184314 2.758650 9.215208 3.742743 46 H 5.628502 6.944573 2.986741 9.629659 6.651282 47 H 6.629794 7.911763 3.467921 10.535649 7.733247 48 H 6.080006 6.931683 4.176793 11.319266 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374606 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879780 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965391 2.519490 1.503118 2.479308 17 C 7.204299 4.782147 4.813013 3.912257 4.670205 18 C 6.661862 4.379518 4.266505 3.668016 4.343729 19 C 10.360935 8.962787 8.925031 8.915562 9.256353 20 C 7.374865 5.359817 5.279501 4.930516 5.474339 21 C 8.368721 6.405245 6.525914 6.142992 6.763846 22 C 9.246641 7.484594 7.592204 7.340617 7.878809 23 C 9.242918 7.673300 7.625208 7.538688 7.927441 24 C 8.352211 6.826723 6.592816 6.594154 6.866877 25 C 7.375576 5.627593 5.337026 5.232402 5.557431 26 C 3.298171 2.514032 1.523567 2.534569 2.995634 27 C 3.710405 3.580682 2.532167 3.620004 3.662517 28 C 4.375670 4.720967 3.806715 4.767385 4.656430 29 C 4.688529 5.079993 4.350247 5.121795 5.096048 30 C 4.363245 4.392022 3.848214 4.420222 4.637413 31 C 3.672802 3.108368 2.562049 3.123245 3.615748 32 H 3.129313 4.453988 5.212205 6.623387 7.622727 33 H 1.081194 2.858398 3.576242 4.862507 5.899888 34 H 4.366794 2.653892 1.922023 2.480058 3.073655 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123978 5.740235 5.872313 4.948580 5.669756 37 H 8.615858 6.560149 6.818604 6.309544 7.041517 38 H 10.087210 8.347738 8.555183 8.272377 8.857749 39 H 8.597771 7.282578 6.933649 7.070189 7.209456 40 H 6.820409 5.136515 4.617566 4.606841 4.785549 41 H 3.993804 3.820293 2.723205 3.860304 3.814278 42 H 5.520905 6.127853 5.434079 6.172877 6.060659 43 H 5.014864 5.072943 4.697425 5.095098 5.350760 44 H 2.726352 1.091399 2.187957 2.814947 4.224993 45 H 3.301553 1.091499 2.176595 2.730013 4.173126 46 H 6.055760 4.217260 2.780181 2.167488 1.092404 47 H 6.834437 4.708818 3.511356 2.171037 1.093014 48 H 5.861771 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752082 10.290044 6.760421 27 C 4.869612 7.232942 6.550393 10.525410 7.367877 28 C 6.123987 8.525267 7.902972 11.860794 8.747645 29 C 6.573552 8.983443 8.548522 12.909429 9.544152 30 C 5.868156 8.211951 7.959615 12.727804 9.090935 31 C 4.526453 6.850057 6.606924 11.486450 7.762235 32 H 6.751982 7.919940 7.032510 8.868972 7.123461 33 H 5.723516 7.622175 7.212803 11.277794 8.073481 34 H 2.436187 4.184682 3.169494 7.100536 3.779848 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738690 2.728249 4.582034 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777509 4.032289 2.684769 4.592373 2.151113 41 H 4.887107 7.130763 6.272197 9.761659 6.903006 42 H 7.638113 10.050431 9.625274 13.927486 10.614804 43 H 6.513100 8.771913 8.660999 13.621292 9.867021 44 H 3.381923 5.137858 5.005708 9.878822 6.125892 45 H 2.550381 3.917345 3.530028 8.124269 4.475606 46 H 2.764064 4.794659 4.184801 8.566124 5.079879 47 H 2.689894 4.481081 4.392495 9.426410 5.577317 48 H 3.434239 5.704172 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033770 9.075255 9.029449 7.920561 6.709409 27 C 8.700370 9.608570 9.363337 8.141113 7.055688 28 C 10.083182 10.991810 10.722639 9.478818 8.417628 29 C 10.843156 11.851448 11.708761 10.519762 9.377265 30 C 10.324442 11.432517 11.452551 10.358166 9.126907 31 C 8.970360 10.102090 10.183129 9.140835 7.877984 32 H 7.901997 8.349415 8.074915 7.306896 6.800052 33 H 9.095421 10.057625 10.110045 9.201444 8.145138 34 H 5.110572 6.003479 5.847818 4.729495 3.537613 35 H 6.800731 8.070151 8.398355 7.541225 6.166402 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253184 9.046733 8.670196 7.395977 6.411859 42 H 11.920645 12.917984 12.746565 11.537083 10.416437 43 H 11.053941 12.214233 12.317443 11.269096 10.005230 44 H 7.092560 8.250078 8.560370 7.781448 6.545148 45 H 5.418964 6.519371 6.815959 6.094624 4.903531 46 H 6.435291 7.421497 7.300183 6.144102 4.914714 47 H 6.773066 7.928171 8.083021 7.119444 5.808719 48 H 7.826870 8.928789 8.928319 7.816189 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632350 5.619128 6.445071 7.211810 7.222874 33 H 3.133960 3.638461 4.047256 4.051571 3.593595 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295012 8.309026 9.596138 10.023514 9.207199 37 H 8.337181 9.144808 10.514348 11.160467 10.517357 38 H 10.054496 10.633247 12.018595 12.848765 12.383752 39 H 8.143536 8.179329 9.463129 10.596757 10.577019 40 H 5.888148 6.118075 7.457761 8.466645 8.308296 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043477 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321166 3.652283 4.735103 5.441111 5.223927 47 H 4.005068 4.724223 5.637667 5.959450 5.405800 48 H 2.663181 3.187433 3.925587 4.235475 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483072 0.000000 33 H 3.099047 4.160671 0.000000 34 H 4.432177 4.992604 4.943490 0.000000 35 H 2.826885 7.117660 4.779480 3.483024 0.000000 36 H 7.847482 8.722837 8.547655 5.226740 5.203740 37 H 9.140216 8.363597 9.278199 5.640292 6.814236 38 H 11.037445 9.107742 10.902329 7.027930 8.939599 39 H 9.436742 7.356014 9.471116 5.015992 8.079455 40 H 7.118485 6.432120 7.550323 2.749114 5.623591 41 H 3.368667 5.273162 4.193628 3.168536 4.519165 42 H 3.389583 7.994741 4.818591 6.929466 6.058258 43 H 2.135477 8.013863 4.107964 6.553552 4.569801 44 H 2.800646 5.152355 2.688978 3.638212 2.564081 45 H 4.101927 4.590910 3.792123 2.551069 3.022430 46 H 4.247334 7.394409 6.229639 2.649468 3.061933 47 H 4.426932 8.580167 6.823557 3.884172 2.514478 48 H 3.065673 7.872795 5.720530 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306862 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761545 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808568 10.093136 7.332191 5.429196 42 H 11.086560 12.243680 13.920547 11.572751 9.485731 43 H 9.717747 11.163455 13.134131 11.540358 9.228548 44 H 6.028955 7.106443 9.059742 8.294972 6.099193 45 H 4.822901 5.523246 7.340163 6.664984 4.587927 46 H 5.806161 6.871094 8.446840 6.371388 4.035788 47 H 5.371788 6.958769 8.857347 7.538841 5.152516 48 H 6.700826 8.106802 9.918427 8.081790 5.696706 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976520 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491175 6.396894 6.059443 4.762527 4.399947 47 H 4.892509 6.874094 5.986096 4.910841 4.820452 48 H 3.549987 5.132956 4.547084 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916594524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000013 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2582 2509. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000046 -0.000000317 -0.000000349 2 9 0.000000170 0.000000413 0.000000220 3 9 0.000000415 0.000001054 0.000000292 4 8 0.000000147 0.000000259 -0.000000078 5 7 -0.000000023 0.000000147 0.000000588 6 7 -0.000000162 0.000000026 0.000000566 7 7 0.000000035 0.000000262 0.000000898 8 7 -0.000000070 -0.000000182 -0.000000281 9 7 -0.000000382 -0.000001087 -0.000000533 10 6 -0.000000100 0.000000005 0.000000838 11 6 -0.000000078 0.000000130 0.000000753 12 6 -0.000000019 0.000000032 0.000000279 13 6 0.000000034 0.000000292 0.000000028 14 6 0.000000091 0.000000079 -0.000000189 15 6 0.000000202 0.000000330 -0.000000369 16 6 -0.000000045 -0.000000112 -0.000000214 17 6 -0.000000165 -0.000000538 -0.000000434 18 6 -0.000000078 -0.000000468 -0.000000369 19 6 -0.000000374 -0.000000952 -0.000000523 20 6 -0.000000159 -0.000000595 -0.000000440 21 6 -0.000000278 -0.000000869 -0.000000437 22 6 -0.000000267 -0.000001020 -0.000000482 23 6 -0.000000290 -0.000000849 -0.000000475 24 6 -0.000000181 -0.000000596 -0.000000337 25 6 -0.000000177 -0.000000431 -0.000000371 26 6 0.000000175 0.000000452 0.000000185 27 6 0.000000236 0.000000664 0.000000217 28 6 0.000000297 0.000000909 0.000000323 29 6 0.000000392 0.000000973 0.000000346 30 6 0.000000268 0.000000825 0.000000361 31 6 0.000000160 0.000000586 0.000000278 32 1 -0.000000130 -0.000000004 0.000000884 33 1 0.000000035 0.000000385 0.000000777 34 1 -0.000000018 -0.000000031 0.000000099 35 1 0.000000101 0.000000182 -0.000000103 36 1 -0.000000252 -0.000000723 -0.000000494 37 1 -0.000000348 -0.000000967 -0.000000417 38 1 -0.000000418 -0.000001187 -0.000000504 39 1 -0.000000155 -0.000000475 -0.000000422 40 1 -0.000000043 -0.000000267 -0.000000370 41 1 0.000000222 0.000000599 0.000000149 42 1 0.000000421 0.000001178 0.000000428 43 1 0.000000308 0.000000875 0.000000383 44 1 -0.000000027 0.000000088 0.000000393 45 1 -0.000000064 -0.000000155 0.000000229 46 1 0.000000191 0.000000313 -0.000000436 47 1 0.000000189 0.000000251 -0.000000569 48 1 0.000000261 0.000000517 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001187 RMS 0.000000451 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 0.000000027 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= 1.82D-12 DEPred=-8.60D-12 R=-2.12D-01 Trust test=-2.12D-01 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00211 0.00311 0.00328 0.00400 0.00767 Eigenvalues --- 0.00959 0.00968 0.01181 0.01453 0.01657 Eigenvalues --- 0.01805 0.01902 0.02040 0.02074 0.02078 Eigenvalues --- 0.02139 0.02152 0.02174 0.02184 0.02194 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02241 Eigenvalues --- 0.02263 0.02267 0.02289 0.02297 0.02422 Eigenvalues --- 0.02444 0.02503 0.03158 0.04627 0.04735 Eigenvalues --- 0.04909 0.05042 0.05487 0.05557 0.05595 Eigenvalues --- 0.05734 0.05914 0.06073 0.06673 0.07370 Eigenvalues --- 0.07541 0.08479 0.08853 0.09796 0.12745 Eigenvalues --- 0.15054 0.15330 0.15819 0.15912 0.15939 Eigenvalues --- 0.15969 0.16002 0.16003 0.16009 0.16025 Eigenvalues --- 0.16033 0.16051 0.16149 0.17022 0.18491 Eigenvalues --- 0.19170 0.19588 0.20944 0.21719 0.22126 Eigenvalues --- 0.22217 0.22819 0.23005 0.23472 0.23838 Eigenvalues --- 0.24104 0.24503 0.24754 0.24917 0.25002 Eigenvalues --- 0.25061 0.25322 0.25742 0.25985 0.26884 Eigenvalues --- 0.27269 0.28589 0.29475 0.30416 0.30906 Eigenvalues --- 0.32907 0.33628 0.34451 0.34504 0.34529 Eigenvalues --- 0.34640 0.34713 0.34775 0.34842 0.35349 Eigenvalues --- 0.35420 0.35462 0.35483 0.35501 0.35509 Eigenvalues --- 0.35726 0.35916 0.36014 0.36590 0.37154 Eigenvalues --- 0.39491 0.41007 0.41682 0.42213 0.42453 Eigenvalues --- 0.42920 0.44067 0.45494 0.45819 0.46636 Eigenvalues --- 0.46856 0.46988 0.47045 0.47600 0.47817 Eigenvalues --- 0.48085 0.48582 0.49525 0.51300 0.51627 Eigenvalues --- 0.52700 0.53941 0.54334 0.56534 0.59679 Eigenvalues --- 0.64123 0.67930 1.26694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.35978804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11253126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 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0.00000 0.00000 2.09598 A59 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14050 0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 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0.00751 D84 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 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=-6.013702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974690 6.690761 2 9 0 -2.005713 10.809890 2.800684 3 9 0 2.376880 9.376342 -0.045206 4 8 0 1.082202 8.429157 4.468246 5 7 0 1.113726 11.197463 5.094418 6 7 0 2.110727 10.925703 5.960578 7 7 0 2.709679 12.600561 4.564306 8 7 0 -0.487485 7.381429 6.489831 9 7 0 3.762027 4.214169 11.976208 10 6 0 3.041272 11.791810 5.602532 11 6 0 1.488467 12.192831 4.270739 12 6 0 -0.111224 10.433395 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351087 8.339120 4.375555 15 6 0 -1.359640 7.114141 3.454090 16 6 0 -1.472872 7.892053 5.805473 17 6 0 -2.183146 7.278341 8.048180 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979139 4.695373 11.264641 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114192 6.366089 10.060063 22 6 0 0.815953 5.792532 10.910347 23 6 0 2.015210 5.286093 10.390444 24 6 0 2.268739 5.363326 9.014990 25 6 0 1.329046 5.936216 8.173049 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297354 1.971189 28 6 0 1.290966 9.730391 0.659122 29 6 0 0.322971 10.513903 0.051132 30 6 0 -0.795761 10.871925 0.795767 31 6 0 -0.904815 10.438426 2.106543 32 1 0 3.992241 11.844985 6.115386 33 1 0 0.847757 12.585375 3.493321 34 1 0 0.913497 7.994715 5.326202 35 1 0 -2.211900 8.970715 4.138448 36 1 0 -2.733202 7.070675 8.954774 37 1 0 -1.027601 6.774978 10.479588 38 1 0 0.624862 5.741244 11.976800 39 1 0 3.197451 4.972057 8.613624 40 1 0 1.520223 5.990338 7.107176 41 1 0 1.956271 8.687225 2.415416 42 1 0 0.444781 10.833871 -0.977527 43 1 0 -1.585664 11.482755 0.372736 44 1 0 -0.939444 11.086312 4.830998 45 1 0 -0.257529 10.108591 6.143624 46 1 0 -0.475118 6.499510 3.636288 47 1 0 -2.250846 6.507581 3.634409 48 1 0 -1.360420 7.421573 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436664 3.891314 5.597122 2.838416 0.000000 6 N 5.915076 5.190705 6.208124 3.085071 1.348369 7 N 7.622598 5.343387 5.635064 4.478674 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367284 9 N 9.343900 12.687024 13.156028 9.017598 10.155734 10 C 7.197944 5.855474 6.178418 4.053640 2.080111 11 C 6.593034 4.035205 5.229653 3.790687 1.345227 12 C 4.083234 3.012064 5.822690 2.419819 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875091 2.436718 3.842159 15 C 3.713293 3.808268 5.596804 2.953028 5.047943 16 C 1.735557 4.222137 7.159200 2.933438 4.256974 17 C 1.713547 6.327680 9.523568 4.980242 5.912157 18 C 2.541054 6.343759 8.777350 4.077289 5.328707 19 C 8.184604 11.570420 12.255074 7.983138 9.155796 20 C 3.980310 7.628430 9.477668 4.755232 6.038314 21 C 4.696554 8.719162 10.834368 6.079147 7.036163 22 C 6.070422 9.944964 11.632040 6.965871 7.945249 23 C 6.760363 10.211983 11.214444 6.769179 7.987795 24 C 6.292556 9.303418 9.909750 5.610711 7.123349 25 C 4.977692 7.983458 8.970626 4.472276 6.099594 26 C 5.258510 2.373359 3.623314 2.355569 3.015539 27 C 6.417900 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341879 4.030659 4.674993 29 C 7.831497 3.615303 2.349865 4.943025 5.150464 30 C 6.916897 2.342547 3.606890 4.793846 4.714924 31 C 5.596670 1.353438 4.065411 3.682803 3.684839 32 H 7.980652 6.930665 6.830555 4.780092 3.122100 33 H 6.782828 3.431382 5.015704 4.275464 2.135545 34 H 4.110054 4.777576 5.736062 0.976365 3.217360 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448669 7.237665 10.603240 6.044148 6.836051 37 H 4.420603 8.729420 11.363489 6.582083 7.289974 38 H 6.768008 10.807969 12.681173 7.988268 8.796392 39 H 7.118213 9.743893 9.749174 5.797411 7.448650 40 H 4.920741 7.362484 7.959614 3.619897 5.597373 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865274 4.503374 2.593573 5.987103 6.119493 43 H 7.356769 2.554236 4.507039 5.763260 5.446317 44 H 4.151770 2.309873 6.139982 3.358440 2.072981 45 H 3.489194 3.837084 6.765939 2.724385 2.041279 46 H 4.206825 4.649766 5.473888 2.615518 5.169268 47 H 3.464303 4.389197 6.571546 3.936617 5.953736 48 H 4.608590 3.471784 4.877946 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426363 6.416295 0.000000 9 N 9.162930 11.241676 7.628251 0.000000 10 C 1.320702 1.357182 5.717594 9.927934 0.000000 11 C 2.201903 1.320524 5.654940 11.322649 2.084633 12 C 2.428929 3.599160 3.369685 10.039903 3.467600 13 C 3.296759 4.404940 2.968398 10.008630 4.285968 14 C 4.602919 5.889425 2.476519 10.046347 5.720083 15 C 5.731835 6.920458 3.169830 10.357017 6.772327 16 C 4.697794 6.419055 1.303868 8.888699 5.968818 17 C 6.008217 8.025156 2.305287 7.756522 7.324421 18 C 5.221105 7.349926 1.377438 6.859216 6.524974 19 C 8.228258 10.366247 6.483146 1.162239 9.078698 20 C 5.608517 7.846396 2.461030 5.390397 6.827363 21 C 6.522738 8.777598 3.730525 4.829850 7.698375 22 C 7.247489 9.497773 4.874885 3.508083 8.313621 23 C 7.172032 9.376972 5.086128 2.591339 8.142559 24 C 6.347790 8.507678 4.248051 3.509883 7.318954 25 C 5.513713 7.703419 2.867341 4.832066 6.620216 26 C 4.032521 4.368329 4.425232 11.345274 4.659877 27 C 4.408336 4.469458 5.183497 11.515521 4.782693 28 C 5.496018 5.049860 6.532815 12.830092 5.634742 29 C 6.187666 5.515366 7.205976 13.918376 6.311914 30 C 5.926705 5.429381 6.685878 13.787726 6.218842 31 C 4.917776 4.876473 5.360281 12.567063 5.442903 32 H 2.099795 2.149816 6.334941 9.624530 1.081753 33 H 3.230629 2.148021 6.151667 12.269044 3.144841 34 H 3.229006 5.002056 1.921693 8.162673 4.361389 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876779 8.915200 3.348994 7.712113 8.177481 37 H 6.891957 9.104682 4.071568 5.633662 8.093825 38 H 8.079687 10.312214 5.833897 3.489092 9.114806 39 H 6.607989 8.650373 4.888181 3.492866 7.456547 40 H 5.101099 7.181646 2.519353 5.646940 6.183415 41 H 4.195571 4.527643 4.927261 10.708769 4.579671 42 H 7.135903 6.242025 8.279488 14.920584 7.138388 43 H 6.722915 6.104811 7.446189 14.699343 6.989622 44 H 3.256576 3.959820 4.084379 10.971973 4.115712 45 H 2.511935 4.184314 2.758650 9.215209 3.742739 46 H 5.628508 6.944564 2.986745 9.629665 6.651282 47 H 6.629795 7.911759 3.467923 10.535653 7.733247 48 H 6.080014 6.931680 4.176795 11.319271 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204306 4.782154 4.813015 3.912256 4.670202 18 C 6.661861 4.379522 4.266506 3.668016 4.343729 19 C 10.360919 8.962786 8.925030 8.915562 9.256357 20 C 7.374859 5.359819 5.279502 4.930517 5.474341 21 C 8.368734 6.405260 6.525922 6.142995 6.763845 22 C 9.246649 7.484606 7.592210 7.340619 7.878809 23 C 9.242905 7.673300 7.625208 7.538688 7.927445 24 C 8.352179 6.826711 6.592809 6.594153 6.866884 25 C 7.375546 5.627580 5.337017 5.232401 5.557437 26 C 3.298165 2.514032 1.523566 2.534569 2.995632 27 C 3.710393 3.580683 2.532167 3.620003 3.662515 28 C 4.375660 4.720968 3.806714 4.767384 4.656428 29 C 4.688525 5.079993 4.350247 5.121795 5.096046 30 C 4.363246 4.392022 3.848214 4.420222 4.637411 31 C 3.672803 3.108368 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212208 6.623387 7.622730 33 H 1.081194 2.858399 3.576231 4.862503 5.899877 34 H 4.366780 2.653892 1.922023 2.480058 3.073657 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123987 5.740242 5.872315 4.948580 5.669752 37 H 8.615889 6.560175 6.818619 6.309549 7.041513 38 H 10.087229 8.347757 8.555193 8.272380 8.857747 39 H 8.597723 7.282557 6.933636 7.070186 7.209465 40 H 6.820360 5.136489 4.617549 4.606838 4.785559 41 H 3.993788 3.820294 2.723204 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060657 43 H 5.014870 5.072943 4.697424 5.095098 5.350759 44 H 2.726358 1.091399 2.187958 2.814950 4.224995 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550392 10.525408 7.367876 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959616 12.727803 9.090936 31 C 4.526454 6.850060 6.606926 11.486449 7.762236 32 H 6.751976 7.919932 7.032498 8.868943 7.123443 33 H 5.723517 7.622187 7.212804 11.277781 8.073478 34 H 2.436185 4.184681 3.169493 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761656 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513101 8.771917 8.661001 13.621291 9.867023 44 H 3.381928 5.137869 5.005716 9.878823 6.125897 45 H 2.550381 3.917352 3.530032 8.124269 4.475609 46 H 2.764064 4.794657 4.184802 8.566129 5.079881 47 H 2.689893 4.481075 4.392493 9.426414 5.577317 48 H 3.434239 5.704169 5.400073 10.234686 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033777 9.075261 9.029449 7.920553 6.709401 27 C 8.700375 9.608574 9.363335 8.141104 7.055678 28 C 10.083188 10.991815 10.722637 9.478809 8.417618 29 C 10.843162 11.851453 11.708760 10.519753 9.377256 30 C 10.324450 11.432523 11.452550 10.358158 9.126900 31 C 8.970368 10.102097 10.183129 9.140828 7.877977 32 H 7.901997 8.349410 8.074889 7.306851 6.800010 33 H 9.095437 10.057635 10.110034 9.201414 8.145110 34 H 5.110578 6.003483 5.847816 4.729487 3.537603 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253188 9.046736 8.670193 7.395967 6.411848 42 H 11.920651 12.917989 12.746563 11.537075 10.416429 43 H 11.053949 12.214240 12.317442 11.269090 10.005224 44 H 7.092578 8.250092 8.560372 7.781439 6.545139 45 H 5.418981 6.519385 6.815960 6.094613 4.903519 46 H 6.435290 7.421497 7.300188 6.144111 4.914723 47 H 6.773060 7.928167 8.083024 7.119454 5.808729 48 H 7.826870 8.928789 8.928322 7.816195 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632361 5.619144 6.445092 7.211831 7.222891 33 H 3.133943 3.638434 4.047228 4.051551 3.593586 34 H 3.193906 3.608862 4.993664 5.875491 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023515 9.207202 37 H 8.337195 9.144820 10.514360 11.160480 10.517372 38 H 10.054506 10.633255 12.018603 12.848774 12.383762 39 H 8.143522 8.179313 9.463113 10.596742 10.577006 40 H 5.888132 6.118057 7.457744 8.466629 8.308282 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976793 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652279 4.735098 5.441106 5.223924 47 H 4.005067 4.724221 5.637665 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483085 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992599 4.943474 0.000000 35 H 2.826886 7.117659 4.779483 3.483022 0.000000 36 H 7.847485 8.722829 8.547670 5.226739 5.203740 37 H 9.140231 8.363614 9.278234 5.640302 6.814242 38 H 11.037456 9.107748 10.902351 7.027938 8.939602 39 H 9.436730 7.355951 9.471070 5.015979 8.079452 40 H 7.118471 6.432061 7.550277 2.749093 5.623588 41 H 3.368667 5.273178 4.193597 3.168536 4.519165 42 H 3.389583 7.994763 4.818572 6.929466 6.058259 43 H 2.135477 8.013879 4.107963 6.553552 4.569803 44 H 2.800645 5.152354 2.688989 3.638212 2.564083 45 H 4.101926 4.590905 3.792128 2.551069 3.022426 46 H 4.247331 7.394411 6.229622 2.649472 3.061933 47 H 4.426932 8.580167 6.823550 3.884173 2.514479 48 H 3.065671 7.872802 5.720517 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306852 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300255 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808578 10.093143 7.332174 5.429176 42 H 11.086561 12.243693 13.920556 11.572736 9.485716 43 H 9.717751 11.163470 13.134142 11.540346 9.228535 44 H 6.028967 7.106472 9.059763 8.294954 6.099172 45 H 4.822909 5.523275 7.340182 6.664965 4.587901 46 H 5.806158 6.871090 8.446838 6.371400 4.035803 47 H 5.371781 6.958758 8.857340 7.538856 5.152535 48 H 6.700822 8.106800 9.918426 8.081798 5.696715 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976518 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491171 6.396889 6.059440 4.762529 4.399948 47 H 4.892507 6.874093 5.986095 4.910844 4.820451 48 H 3.549988 5.132954 4.547081 4.414828 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918531579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000011 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3472 126. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3123 1641. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000038 -0.000000331 -0.000000279 2 9 0.000000121 0.000000417 0.000000252 3 9 0.000000363 0.000001074 0.000000330 4 8 0.000000090 0.000000188 -0.000000041 5 7 -0.000000153 0.000000028 0.000000399 6 7 -0.000000023 -0.000000053 0.000000799 7 7 -0.000000216 0.000000141 0.000000972 8 7 0.000000038 -0.000000226 -0.000000322 9 7 -0.000000366 -0.000001094 -0.000000511 10 6 -0.000000046 0.000000075 0.000000615 11 6 0.000000132 0.000000453 0.000000805 12 6 0.000000009 -0.000000006 0.000000271 13 6 0.000000134 0.000000221 0.000000163 14 6 0.000000123 0.000000104 -0.000000166 15 6 0.000000174 0.000000319 -0.000000369 16 6 -0.000000115 -0.000000090 -0.000000312 17 6 -0.000000180 -0.000000512 -0.000000486 18 6 -0.000000243 -0.000000480 -0.000000182 19 6 -0.000000414 -0.000000942 -0.000000588 20 6 -0.000000187 -0.000000577 -0.000000388 21 6 -0.000000292 -0.000000835 -0.000000424 22 6 -0.000000271 -0.000000995 -0.000000499 23 6 -0.000000264 -0.000000865 -0.000000391 24 6 -0.000000221 -0.000000590 -0.000000406 25 6 -0.000000077 -0.000000514 -0.000000388 26 6 0.000000183 0.000000505 0.000000187 27 6 0.000000297 0.000000634 0.000000178 28 6 0.000000331 0.000000913 0.000000237 29 6 0.000000364 0.000000985 0.000000382 30 6 0.000000315 0.000000803 0.000000342 31 6 0.000000148 0.000000621 0.000000180 32 1 -0.000000168 -0.000000035 0.000000884 33 1 0.000000032 0.000000362 0.000000804 34 1 0.000000011 0.000000027 0.000000001 35 1 0.000000081 0.000000186 -0.000000119 36 1 -0.000000192 -0.000000735 -0.000000507 37 1 -0.000000328 -0.000000929 -0.000000425 38 1 -0.000000419 -0.000001161 -0.000000490 39 1 -0.000000151 -0.000000505 -0.000000433 40 1 -0.000000062 -0.000000274 -0.000000397 41 1 0.000000222 0.000000603 0.000000172 42 1 0.000000429 0.000001169 0.000000442 43 1 0.000000302 0.000000867 0.000000403 44 1 -0.000000031 0.000000089 0.000000344 45 1 -0.000000125 -0.000000128 0.000000297 46 1 0.000000213 0.000000315 -0.000000426 47 1 0.000000200 0.000000264 -0.000000565 48 1 0.000000270 0.000000514 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001169 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000036 Search for a local minimum. Step number 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= 3.09D-11 DEPred=-6.01D-12 R=-5.14D+00 Trust test=-5.14D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00214 0.00302 0.00330 0.00420 0.00777 Eigenvalues --- 0.00961 0.00974 0.01167 0.01450 0.01656 Eigenvalues --- 0.01805 0.01902 0.02039 0.02073 0.02078 Eigenvalues --- 0.02139 0.02153 0.02174 0.02184 0.02194 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02263 0.02267 0.02288 0.02295 0.02421 Eigenvalues --- 0.02452 0.02502 0.03160 0.04628 0.04728 Eigenvalues --- 0.04906 0.05043 0.05487 0.05564 0.05594 Eigenvalues --- 0.05773 0.05989 0.06073 0.06676 0.07391 Eigenvalues --- 0.07509 0.08477 0.08833 0.09798 0.12730 Eigenvalues --- 0.15056 0.15324 0.15828 0.15911 0.15930 Eigenvalues --- 0.15968 0.16002 0.16003 0.16009 0.16026 Eigenvalues --- 0.16035 0.16051 0.16146 0.17011 0.18569 Eigenvalues --- 0.19053 0.19570 0.20872 0.21745 0.22121 Eigenvalues --- 0.22291 0.22844 0.23004 0.23473 0.23837 Eigenvalues --- 0.24104 0.24509 0.24744 0.24915 0.25001 Eigenvalues --- 0.25064 0.25315 0.25734 0.25970 0.26877 Eigenvalues --- 0.27247 0.28608 0.29477 0.30411 0.30887 Eigenvalues --- 0.32904 0.33649 0.34452 0.34509 0.34529 Eigenvalues --- 0.34638 0.34714 0.34779 0.34838 0.35350 Eigenvalues --- 0.35420 0.35462 0.35483 0.35502 0.35509 Eigenvalues --- 0.35727 0.35914 0.36014 0.36599 0.37151 Eigenvalues --- 0.39498 0.40984 0.41672 0.42163 0.42467 Eigenvalues --- 0.42857 0.44055 0.45462 0.45805 0.46657 Eigenvalues --- 0.46853 0.47005 0.47028 0.47604 0.47800 Eigenvalues --- 0.48086 0.48586 0.49421 0.51189 0.51584 Eigenvalues --- 0.52787 0.53948 0.54341 0.56559 0.59669 Eigenvalues --- 0.64021 0.67923 1.26673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.26123836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14242935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 -0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 -0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11770 D3 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11195 -0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57247 0.00000 0.00000 0.00001 0.00001 -1.57246 D15 2.56492 0.00000 0.00000 0.00002 0.00002 2.56493 D16 0.52384 0.00000 0.00000 0.00002 0.00002 0.52386 D17 1.52623 0.00000 0.00000 0.00002 0.00002 1.52625 D18 -0.61957 0.00000 0.00000 0.00002 0.00002 -0.61955 D19 -2.66064 0.00000 0.00000 0.00002 0.00002 -2.66063 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 0.00000 0.00000 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0.00000 3.14116 D85 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 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3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.451539D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963369 7.974695 6.690761 2 9 0 -2.005712 10.809884 2.800685 3 9 0 2.376888 9.376352 -0.045203 4 8 0 1.082206 8.429155 4.468246 5 7 0 1.113721 11.197466 5.094416 6 7 0 2.110733 10.925703 5.960562 7 7 0 2.709656 12.600586 4.564307 8 7 0 -0.487483 7.381423 6.489830 9 7 0 3.762019 4.214156 11.976209 10 6 0 3.041267 11.791823 5.602517 11 6 0 1.488444 12.192851 4.270748 12 6 0 -0.111224 10.433391 5.111897 13 6 0 -0.056025 9.193826 4.178893 14 6 0 -1.351083 8.339115 4.375553 15 6 0 -1.359631 7.114135 3.454089 16 6 0 -1.472869 7.892049 5.805471 17 6 0 -2.183143 7.278346 8.048181 18 6 0 -0.863338 7.033939 7.768628 19 6 0 2.979132 4.695362 11.264641 20 6 0 0.124099 6.441113 8.680367 21 6 0 -0.114180 6.366114 10.060067 22 6 0 0.815962 5.792554 10.910352 23 6 0 2.015206 5.286085 10.390445 24 6 0 2.268723 5.363292 9.014987 25 6 0 1.329032 5.936185 8.173045 26 6 0 0.063087 9.648903 2.729765 27 6 0 1.179775 9.297358 1.971191 28 6 0 1.290972 9.730397 0.659125 29 6 0 0.322976 10.513907 0.051135 30 6 0 -0.795758 10.871925 0.795770 31 6 0 -0.904812 10.438425 2.106544 32 1 0 3.992242 11.844998 6.115361 33 1 0 0.847722 12.585400 3.493342 34 1 0 0.913502 7.994712 5.326201 35 1 0 -2.211897 8.970708 4.138443 36 1 0 -2.733198 7.070683 8.954777 37 1 0 -1.027578 6.775028 10.479594 38 1 0 0.624882 5.741287 11.976807 39 1 0 3.197424 4.972000 8.613618 40 1 0 1.520200 5.990287 7.107170 41 1 0 1.956277 8.687230 2.415418 42 1 0 0.444786 10.833877 -0.977524 43 1 0 -1.585662 11.482754 0.372738 44 1 0 -0.939448 11.086303 4.831002 45 1 0 -0.257526 10.108585 6.143627 46 1 0 -0.475108 6.499506 3.636290 47 1 0 -2.250837 6.507574 3.634405 48 1 0 -1.360408 7.421567 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907963 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436657 3.891308 5.597118 2.838421 0.000000 6 N 5.915079 5.190699 6.208102 3.085065 1.348369 7 N 7.622591 5.343376 5.635068 4.478689 2.190152 8 N 2.553891 5.260148 7.408847 2.765586 4.367290 9 N 9.343899 12.687024 13.156032 9.017600 10.155746 10 C 7.197944 5.855464 6.178401 4.053644 2.080111 11 C 6.593023 4.035196 5.229668 3.790705 1.345227 12 C 4.083226 3.012064 5.822689 2.419819 1.443817 13 C 4.030932 2.883121 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713299 3.808270 5.596806 2.953025 5.047944 16 C 1.735558 4.222135 7.159202 2.933439 4.256975 17 C 1.713547 6.327674 9.523570 4.980241 5.912152 18 C 2.541053 6.343756 8.777352 4.077290 5.328709 19 C 8.184603 11.570419 12.255078 7.983140 9.155807 20 C 3.980310 7.628428 9.477671 4.755233 6.038318 21 C 4.696555 8.719151 10.834363 6.079139 7.036149 22 C 6.070422 9.944955 11.632036 6.965865 7.945240 23 C 6.760362 10.211982 11.214448 6.769181 7.987805 24 C 6.292554 9.303425 9.909763 5.610721 7.123377 25 C 4.977690 7.983465 8.970638 4.472288 6.099623 26 C 5.258508 2.373359 3.623314 2.355569 3.015535 27 C 6.417899 3.622585 2.346308 2.645483 3.656407 28 C 7.586998 4.076726 1.341878 4.030659 4.674988 29 C 7.831494 3.615303 2.349865 4.943025 5.150458 30 C 6.916893 2.342547 3.606890 4.793846 4.714917 31 C 5.596666 1.353438 4.065411 3.682803 3.684833 32 H 7.980655 6.930655 6.830529 4.780092 3.122100 33 H 6.782810 3.431372 5.015739 4.275488 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217367 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237659 10.603241 6.044147 6.836045 37 H 4.420604 8.729401 11.363477 6.582069 7.289943 38 H 6.768008 10.807956 12.681165 7.988259 8.796372 39 H 7.118211 9.743906 9.749194 5.797428 7.448693 40 H 4.920738 7.362498 7.959635 3.619922 5.597421 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865272 4.503374 2.593573 5.987103 6.119487 43 H 7.356764 2.554236 4.507039 5.763260 5.446310 44 H 4.151755 2.309873 6.139983 3.358440 2.072980 45 H 3.489188 3.837086 6.765937 2.724384 2.041280 46 H 4.206830 4.649768 5.473894 2.615516 5.169269 47 H 3.464312 4.389197 6.571548 3.936615 5.953736 48 H 4.608595 3.471787 4.877947 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426373 6.416307 0.000000 9 N 9.162948 11.241706 7.628250 0.000000 10 C 1.320702 1.357182 5.717607 9.927964 0.000000 11 C 2.201904 1.320524 5.654949 11.322669 2.084632 12 C 2.428930 3.599160 3.369685 10.039904 3.467600 13 C 3.296753 4.404945 2.968398 10.008631 4.285967 14 C 4.602919 5.889428 2.476519 10.046346 5.720085 15 C 5.731831 6.920464 3.169827 10.357012 6.772327 16 C 4.697799 6.419059 1.303868 8.888698 5.968824 17 C 6.008223 8.025154 2.305287 7.756521 7.324426 18 C 5.221114 7.349933 1.377438 6.859215 6.524986 19 C 8.228276 10.366275 6.483145 1.162239 9.078726 20 C 5.608529 7.846410 2.461030 5.390396 6.827380 21 C 6.522732 8.777588 3.730522 4.829850 7.698371 22 C 7.247487 9.497771 4.874883 3.508082 8.313622 23 C 7.172048 9.376996 5.086127 2.591339 8.142584 24 C 6.347826 8.507726 4.248052 3.509883 7.319002 25 C 5.513749 7.703464 2.867343 4.832066 6.620262 26 C 4.032508 4.368329 4.425232 11.345276 4.659867 27 C 4.408318 4.469463 5.183498 11.515524 4.782681 28 C 5.495998 5.049861 6.532817 12.830096 5.634726 29 C 6.187648 5.515360 7.205977 13.918379 6.311896 30 C 5.926691 5.429371 6.685878 13.787728 6.218826 31 C 4.917764 4.876465 5.360281 12.567064 5.442890 32 H 2.099795 2.149816 6.334956 9.624567 1.081753 33 H 3.230629 2.148021 6.151674 12.269062 3.144841 34 H 3.229007 5.002072 1.921696 8.162674 4.361397 35 H 5.082052 6.130175 3.320911 10.942715 6.139864 36 H 6.876785 8.915195 3.348994 7.712110 8.177485 37 H 6.891934 9.104650 4.071564 5.633663 8.093801 38 H 8.079674 10.312198 5.833894 3.489092 9.114794 39 H 6.608039 8.650443 4.888183 3.492865 7.456614 40 H 5.101154 7.181713 2.519357 5.646940 6.183482 41 H 4.195553 4.527654 4.927264 10.708773 4.579662 42 H 7.135884 6.242017 8.279489 14.920587 7.138369 43 H 6.722902 6.104797 7.446188 14.699344 6.989605 44 H 3.256579 3.959815 4.084375 10.971972 4.115712 45 H 2.511941 4.184314 2.758650 9.215208 3.742743 46 H 5.628502 6.944574 2.986741 9.629658 6.651283 47 H 6.629794 7.911763 3.467921 10.535648 7.733248 48 H 6.080006 6.931683 4.176793 11.319265 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374607 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879780 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965391 2.519489 1.503118 2.479308 17 C 7.204298 4.782146 4.813012 3.912257 4.670206 18 C 6.661863 4.379517 4.266505 3.668016 4.343729 19 C 10.360938 8.962786 8.925031 8.915561 9.256352 20 C 7.374867 5.359817 5.279501 4.930516 5.474339 21 C 8.368720 6.405242 6.525913 6.142992 6.763847 22 C 9.246641 7.484592 7.592203 7.340616 7.878809 23 C 9.242920 7.673300 7.625208 7.538688 7.927441 24 C 8.352216 6.826725 6.592818 6.594154 6.866876 25 C 7.375582 5.627595 5.337027 5.232403 5.557430 26 C 3.298172 2.514032 1.523567 2.534569 2.995634 27 C 3.710406 3.580682 2.532167 3.620004 3.662518 28 C 4.375671 4.720967 3.806715 4.767385 4.656431 29 C 4.688529 5.079993 4.350247 5.121795 5.096049 30 C 4.363244 4.392022 3.848214 4.420222 4.637413 31 C 3.672800 3.108368 2.562049 3.123245 3.615749 32 H 3.129313 4.453988 5.212205 6.623388 7.622728 33 H 1.081194 2.858398 3.576243 4.862507 5.899889 34 H 4.366796 2.653892 1.922023 2.480058 3.073655 35 H 4.908384 2.738590 2.167765 1.093678 2.154428 36 H 8.123976 5.740233 5.872313 4.948581 5.669756 37 H 8.615854 6.560144 6.818601 6.309543 7.041518 38 H 10.087208 8.347735 8.555181 8.272376 8.857750 39 H 8.597780 7.282581 6.933651 7.070189 7.209454 40 H 6.820417 5.136519 4.617569 4.606841 4.785547 41 H 3.993807 3.820293 2.723205 3.860304 3.814278 42 H 5.520904 6.127853 5.434079 6.172877 6.060660 43 H 5.014862 5.072943 4.697425 5.095098 5.350761 44 H 2.726351 1.091399 2.187957 2.814946 4.224993 45 H 3.301553 1.091499 2.176595 2.730013 4.173126 46 H 6.055762 4.217260 2.780181 2.167488 1.092404 47 H 6.834437 4.708818 3.511356 2.171037 1.093014 48 H 5.861772 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026625 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752082 10.290044 6.760421 27 C 4.869612 7.232941 6.550393 10.525411 7.367878 28 C 6.123987 8.525267 7.902972 11.860794 8.747645 29 C 6.573552 8.983443 8.548522 12.909429 9.544152 30 C 5.868156 8.211950 7.959615 12.727804 9.090935 31 C 4.526453 6.850057 6.606924 11.486450 7.762235 32 H 6.751983 7.919942 7.032513 8.868978 7.123465 33 H 5.723515 7.622173 7.212802 11.277797 8.073482 34 H 2.436187 4.184682 3.169494 7.100536 3.779848 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603661 2.938675 37 H 4.826328 2.738691 2.728249 4.582034 2.162193 38 H 6.863798 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032288 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761660 6.903006 42 H 7.638113 10.050431 9.625274 13.927487 10.614804 43 H 6.513100 8.771913 8.660998 13.621291 9.867021 44 H 3.381921 5.137855 5.005707 9.878821 6.125890 45 H 2.550381 3.917344 3.530027 8.124268 4.475605 46 H 2.764064 4.794660 4.184801 8.566122 5.079879 47 H 2.689894 4.481081 4.392495 9.426409 5.577317 48 H 3.434239 5.704173 5.400073 10.234681 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033769 9.075254 9.029450 7.920563 6.709411 27 C 8.700369 9.608569 9.363337 8.141115 7.055690 28 C 10.083182 10.991810 10.722640 9.478820 8.417630 29 C 10.843155 11.851447 11.708762 10.519763 9.377266 30 C 10.324441 11.432516 11.452551 10.358167 9.126909 31 C 8.970358 10.102089 10.183129 9.140836 7.877986 32 H 7.901998 8.349417 8.074921 7.306905 6.800061 33 H 9.095419 10.057624 10.110046 9.201449 8.145142 34 H 5.110572 6.003478 5.847818 4.729497 3.537615 35 H 6.800731 8.070151 8.398355 7.541226 6.166403 36 H 2.928709 4.249050 5.271933 5.285643 4.289511 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253183 9.046732 8.670197 7.395979 6.411861 42 H 11.920644 12.917983 12.746565 11.537085 10.416439 43 H 11.053940 12.214232 12.317443 11.269098 10.005232 44 H 7.092557 8.250075 8.560369 7.781449 6.545149 45 H 5.418961 6.519369 6.815958 6.094625 4.903533 46 H 6.435291 7.421497 7.300182 6.144101 4.914713 47 H 6.773067 7.928172 8.083021 7.119442 5.808718 48 H 7.826870 8.928789 8.928318 7.816188 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632348 5.619126 6.445068 7.211807 7.222871 33 H 3.133961 3.638464 4.047259 4.051572 3.593594 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295012 8.309026 9.596138 10.023514 9.207199 37 H 8.337179 9.144806 10.514346 11.160465 10.517355 38 H 10.054495 10.633245 12.018594 12.848763 12.383750 39 H 8.143538 8.179332 9.463131 10.596759 10.577021 40 H 5.888151 6.118079 7.457764 8.466647 8.308299 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976795 4.043477 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321167 3.652283 4.735104 5.441112 5.223928 47 H 4.005068 4.724223 5.637667 5.959450 5.405800 48 H 2.663181 3.187433 3.925588 4.235475 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483070 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432177 4.992606 4.943492 0.000000 35 H 2.826885 7.117660 4.779479 3.483024 0.000000 36 H 7.847482 8.722838 8.547652 5.226740 5.203740 37 H 9.140214 8.363595 9.278194 5.640290 6.814236 38 H 11.037444 9.107741 10.902326 7.027929 8.939598 39 H 9.436745 7.356026 9.471124 5.015994 8.079456 40 H 7.118488 6.432132 7.550331 2.749118 5.623592 41 H 3.368667 5.273161 4.193631 3.168536 4.519165 42 H 3.389583 7.994737 4.818592 6.929466 6.058257 43 H 2.135477 8.013859 4.107962 6.553552 4.569801 44 H 2.800646 5.152355 2.688978 3.638212 2.564080 45 H 4.101927 4.590910 3.792122 2.551068 3.022431 46 H 4.247334 7.394410 6.229641 2.649468 3.061933 47 H 4.426933 8.580167 6.823558 3.884172 2.514478 48 H 3.065674 7.872794 5.720531 3.745641 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306864 0.000000 38 H 4.709211 2.457822 0.000000 39 H 6.300249 4.958166 4.303582 0.000000 40 H 4.761544 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808566 10.093134 7.332194 5.429199 42 H 11.086560 12.243678 13.920546 11.572753 9.485734 43 H 9.717746 11.163452 13.134130 11.540361 9.228550 44 H 6.028952 7.106437 9.059738 8.294974 6.099196 45 H 4.822900 5.523241 7.340159 6.664986 4.587930 46 H 5.806162 6.871094 8.446840 6.371386 4.035785 47 H 5.371789 6.958771 8.857349 7.538839 5.152513 48 H 6.700827 8.106803 9.918427 8.081789 5.696704 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976520 4.522265 0.000000 45 H 4.562972 7.192362 6.079098 1.773114 0.000000 46 H 3.491175 6.396894 6.059444 4.762527 4.399947 47 H 4.892509 6.874095 5.986096 4.910840 4.820452 48 H 3.549987 5.132956 4.547085 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916385050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000013 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2858 2397. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 -0.000000313 -0.000000342 2 9 0.000000172 0.000000414 0.000000216 3 9 0.000000420 0.000001054 0.000000285 4 8 0.000000151 0.000000267 -0.000000099 5 7 -0.000000017 0.000000120 0.000000609 6 7 -0.000000185 0.000000077 0.000000546 7 7 0.000000085 0.000000287 0.000000897 8 7 -0.000000095 -0.000000169 -0.000000299 9 7 -0.000000395 -0.000001078 -0.000000543 10 6 -0.000000109 -0.000000042 0.000000850 11 6 -0.000000132 0.000000094 0.000000774 12 6 0.000000017 0.000000039 0.000000275 13 6 0.000000027 0.000000329 0.000000019 14 6 0.000000093 0.000000064 -0.000000187 15 6 0.000000199 0.000000328 -0.000000366 16 6 -0.000000018 -0.000000138 -0.000000176 17 6 -0.000000165 -0.000000533 -0.000000446 18 6 -0.000000057 -0.000000472 -0.000000381 19 6 -0.000000305 -0.000000995 -0.000000464 20 6 -0.000000160 -0.000000591 -0.000000444 21 6 -0.000000299 -0.000000859 -0.000000451 22 6 -0.000000305 -0.000001003 -0.000000473 23 6 -0.000000287 -0.000000851 -0.000000460 24 6 -0.000000188 -0.000000584 -0.000000396 25 6 -0.000000184 -0.000000423 -0.000000394 26 6 0.000000186 0.000000443 0.000000170 27 6 0.000000219 0.000000667 0.000000232 28 6 0.000000290 0.000000905 0.000000333 29 6 0.000000401 0.000000973 0.000000338 30 6 0.000000259 0.000000826 0.000000371 31 6 0.000000169 0.000000573 0.000000283 32 1 -0.000000124 0.000000000 0.000000884 33 1 0.000000027 0.000000397 0.000000761 34 1 -0.000000025 -0.000000044 0.000000125 35 1 0.000000106 0.000000182 -0.000000104 36 1 -0.000000255 -0.000000727 -0.000000483 37 1 -0.000000348 -0.000000970 -0.000000420 38 1 -0.000000423 -0.000001190 -0.000000491 39 1 -0.000000144 -0.000000476 -0.000000426 40 1 -0.000000046 -0.000000265 -0.000000358 41 1 0.000000218 0.000000604 0.000000148 42 1 0.000000422 0.000001179 0.000000423 43 1 0.000000304 0.000000878 0.000000380 44 1 -0.000000024 0.000000086 0.000000396 45 1 -0.000000059 -0.000000146 0.000000216 46 1 0.000000188 0.000000317 -0.000000438 47 1 0.000000190 0.000000249 -0.000000572 48 1 0.000000262 0.000000516 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001190 RMS 0.000000452 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 0.000000031 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= 4.55D-12 DEPred=-8.45D-12 R=-5.38D-01 Trust test=-5.38D-01 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00210 0.00312 0.00330 0.00399 0.00769 Eigenvalues --- 0.00959 0.00970 0.01174 0.01455 0.01657 Eigenvalues --- 0.01805 0.01902 0.02039 0.02075 0.02078 Eigenvalues --- 0.02139 0.02152 0.02174 0.02184 0.02194 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02263 0.02267 0.02289 0.02296 0.02422 Eigenvalues --- 0.02448 0.02503 0.03159 0.04625 0.04737 Eigenvalues --- 0.04914 0.05041 0.05490 0.05557 0.05596 Eigenvalues --- 0.05718 0.05920 0.06076 0.06670 0.07366 Eigenvalues --- 0.07538 0.08482 0.08847 0.09798 0.12743 Eigenvalues --- 0.15069 0.15342 0.15793 0.15913 0.15939 Eigenvalues --- 0.15969 0.16002 0.16003 0.16009 0.16026 Eigenvalues --- 0.16035 0.16052 0.16151 0.17026 0.18535 Eigenvalues --- 0.19193 0.19574 0.20939 0.21740 0.22125 Eigenvalues --- 0.22228 0.22817 0.23007 0.23473 0.23840 Eigenvalues --- 0.24106 0.24515 0.24753 0.24916 0.25009 Eigenvalues --- 0.25063 0.25326 0.25738 0.25991 0.26891 Eigenvalues --- 0.27264 0.28604 0.29478 0.30428 0.30902 Eigenvalues --- 0.32892 0.33644 0.34453 0.34502 0.34531 Eigenvalues --- 0.34647 0.34715 0.34784 0.34854 0.35350 Eigenvalues --- 0.35420 0.35461 0.35481 0.35502 0.35509 Eigenvalues --- 0.35727 0.35915 0.36014 0.36623 0.37118 Eigenvalues --- 0.39483 0.40929 0.41677 0.42172 0.42474 Eigenvalues --- 0.42911 0.44078 0.45491 0.45898 0.46634 Eigenvalues --- 0.46875 0.46987 0.47038 0.47606 0.47820 Eigenvalues --- 0.48086 0.48599 0.49522 0.51382 0.51623 Eigenvalues --- 0.52752 0.53939 0.54332 0.56556 0.59689 Eigenvalues --- 0.64067 0.67942 1.26655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.82153523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10283673D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.792967D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974691 6.690762 2 9 0 -2.005713 10.809889 2.800684 3 9 0 2.376880 9.376343 -0.045206 4 8 0 1.082202 8.429157 4.468246 5 7 0 1.113726 11.197463 5.094418 6 7 0 2.110726 10.925704 5.960579 7 7 0 2.709678 12.600561 4.564306 8 7 0 -0.487485 7.381428 6.489831 9 7 0 3.762027 4.214168 11.976207 10 6 0 3.041271 11.791811 5.602533 11 6 0 1.488467 12.192832 4.270739 12 6 0 -0.111225 10.433395 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351087 8.339120 4.375555 15 6 0 -1.359640 7.114141 3.454090 16 6 0 -1.472872 7.892053 5.805473 17 6 0 -2.183146 7.278342 8.048181 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979138 4.695372 11.264640 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114191 6.366090 10.060063 22 6 0 0.815953 5.792532 10.910347 23 6 0 2.015210 5.286092 10.390444 24 6 0 2.268738 5.363324 9.014990 25 6 0 1.329046 5.936215 8.173048 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297354 1.971189 28 6 0 1.290966 9.730391 0.659122 29 6 0 0.322971 10.513903 0.051132 30 6 0 -0.795761 10.871925 0.795767 31 6 0 -0.904815 10.438426 2.106543 32 1 0 3.992240 11.844986 6.115387 33 1 0 0.847757 12.585375 3.493320 34 1 0 0.913497 7.994715 5.326202 35 1 0 -2.211900 8.970715 4.138448 36 1 0 -2.733201 7.070676 8.954775 37 1 0 -1.027600 6.774980 10.479588 38 1 0 0.624863 5.741245 11.976801 39 1 0 3.197450 4.972055 8.613623 40 1 0 1.520222 5.990336 7.107175 41 1 0 1.956271 8.687225 2.415416 42 1 0 0.444781 10.833871 -0.977527 43 1 0 -1.585663 11.482755 0.372736 44 1 0 -0.939444 11.086312 4.830999 45 1 0 -0.257529 10.108590 6.143624 46 1 0 -0.475117 6.499510 3.636288 47 1 0 -2.250846 6.507580 3.634409 48 1 0 -1.360420 7.421573 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436663 3.891314 5.597122 2.838416 0.000000 6 N 5.915075 5.190705 6.208124 3.085071 1.348369 7 N 7.622597 5.343387 5.635064 4.478674 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367285 9 N 9.343900 12.687024 13.156027 9.017598 10.155734 10 C 7.197943 5.855473 6.178418 4.053640 2.080111 11 C 6.593034 4.035205 5.229653 3.790687 1.345227 12 C 4.083233 3.012064 5.822690 2.419818 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875091 2.436718 3.842159 15 C 3.713294 3.808268 5.596804 2.953028 5.047944 16 C 1.735557 4.222137 7.159200 2.933438 4.256973 17 C 1.713547 6.327679 9.523568 4.980241 5.912156 18 C 2.541054 6.343759 8.777350 4.077289 5.328707 19 C 8.184604 11.570420 12.255073 7.983138 9.155796 20 C 3.980310 7.628430 9.477668 4.755232 6.038314 21 C 4.696554 8.719162 10.834368 6.079146 7.036162 22 C 6.070422 9.944964 11.632039 6.965870 7.945249 23 C 6.760363 10.211984 11.214443 6.769179 7.987795 24 C 6.292556 9.303418 9.909751 5.610711 7.123350 25 C 4.977692 7.983459 8.970627 4.472276 6.099595 26 C 5.258510 2.373359 3.623314 2.355569 3.015539 27 C 6.417899 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341879 4.030659 4.674993 29 C 7.831496 3.615303 2.349865 4.943025 5.150464 30 C 6.916897 2.342547 3.606890 4.793846 4.714924 31 C 5.596670 1.353438 4.065411 3.682803 3.684839 32 H 7.980651 6.930665 6.830556 4.780092 3.122100 33 H 6.782827 3.431382 5.015703 4.275464 2.135545 34 H 4.110054 4.777576 5.736062 0.976365 3.217361 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237664 10.603239 6.044147 6.836050 37 H 4.420603 8.729420 11.363489 6.582082 7.289973 38 H 6.768008 10.807969 12.681173 7.988268 8.796391 39 H 7.118213 9.743894 9.749174 5.797411 7.448652 40 H 4.920741 7.362485 7.959615 3.619898 5.597375 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865274 4.503374 2.593573 5.987103 6.119493 43 H 7.356768 2.554236 4.507039 5.763260 5.446317 44 H 4.151769 2.309873 6.139982 3.358440 2.072981 45 H 3.489193 3.837084 6.765938 2.724384 2.041279 46 H 4.206826 4.649766 5.473888 2.615518 5.169268 47 H 3.464304 4.389197 6.571546 3.936617 5.953736 48 H 4.608590 3.471784 4.877946 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426363 6.416295 0.000000 9 N 9.162930 11.241677 7.628251 0.000000 10 C 1.320702 1.357182 5.717595 9.927935 0.000000 11 C 2.201903 1.320524 5.654941 11.322649 2.084632 12 C 2.428929 3.599160 3.369685 10.039903 3.467600 13 C 3.296759 4.404941 2.968398 10.008630 4.285968 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731835 6.920458 3.169830 10.357016 6.772328 16 C 4.697794 6.419055 1.303868 8.888699 5.968818 17 C 6.008216 8.025156 2.305287 7.756522 7.324420 18 C 5.221105 7.349926 1.377438 6.859216 6.524974 19 C 8.228258 10.366248 6.483145 1.162239 9.078699 20 C 5.608517 7.846396 2.461030 5.390397 6.827364 21 C 6.522738 8.777597 3.730525 4.829849 7.698374 22 C 7.247489 9.497773 4.874885 3.508082 8.313620 23 C 7.172032 9.376973 5.086128 2.591339 8.142559 24 C 6.347791 8.507679 4.248051 3.509883 7.318956 25 C 5.513714 7.703420 2.867341 4.832066 6.620217 26 C 4.032521 4.368329 4.425232 11.345274 4.659877 27 C 4.408336 4.469458 5.183497 11.515521 4.782693 28 C 5.496018 5.049860 6.532815 12.830092 5.634743 29 C 6.187666 5.515366 7.205976 13.918376 6.311914 30 C 5.926705 5.429381 6.685878 13.787726 6.218842 31 C 4.917776 4.876473 5.360282 12.567063 5.442903 32 H 2.099795 2.149816 6.334942 9.624531 1.081753 33 H 3.230629 2.148021 6.151667 12.269044 3.144841 34 H 3.229007 5.002056 1.921693 8.162673 4.361389 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876778 8.915199 3.348994 7.712113 8.177479 37 H 6.891955 9.104681 4.071568 5.633662 8.093824 38 H 8.079686 10.312213 5.833897 3.489092 9.114805 39 H 6.607991 8.650375 4.888181 3.492866 7.456549 40 H 5.101101 7.181648 2.519353 5.646940 6.183417 41 H 4.195572 4.527643 4.927261 10.708768 4.579671 42 H 7.135903 6.242024 8.279488 14.920584 7.138388 43 H 6.722915 6.104811 7.446189 14.699343 6.989622 44 H 3.256576 3.959820 4.084379 10.971973 4.115712 45 H 2.511934 4.184314 2.758650 9.215208 3.742739 46 H 5.628508 6.944564 2.986744 9.629664 6.651282 47 H 6.629796 7.911759 3.467923 10.535653 7.733247 48 H 6.080014 6.931680 4.176795 11.319270 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204305 4.782153 4.813015 3.912256 4.670202 18 C 6.661861 4.379521 4.266506 3.668016 4.343729 19 C 10.360920 8.962786 8.925030 8.915562 9.256356 20 C 7.374859 5.359819 5.279502 4.930517 5.474341 21 C 8.368734 6.405259 6.525922 6.142995 6.763845 22 C 9.246648 7.484605 7.592210 7.340619 7.878809 23 C 9.242905 7.673300 7.625208 7.538688 7.927444 24 C 8.352180 6.826711 6.592809 6.594153 6.866883 25 C 7.375547 5.627581 5.337018 5.232401 5.557437 26 C 3.298165 2.514032 1.523566 2.534569 2.995632 27 C 3.710392 3.580683 2.532167 3.620003 3.662515 28 C 4.375659 4.720968 3.806714 4.767384 4.656428 29 C 4.688525 5.079993 4.350247 5.121795 5.096046 30 C 4.363246 4.392022 3.848214 4.420222 4.637411 31 C 3.672803 3.108368 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212208 6.623387 7.622730 33 H 1.081194 2.858399 3.576230 4.862503 5.899877 34 H 4.366781 2.653892 1.922023 2.480058 3.073657 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123986 5.740241 5.872315 4.948580 5.669752 37 H 8.615888 6.560174 6.818618 6.309549 7.041513 38 H 10.087228 8.347756 8.555192 8.272380 8.857747 39 H 8.597725 7.282558 6.933637 7.070186 7.209464 40 H 6.820362 5.136491 4.617550 4.606838 4.785559 41 H 3.993788 3.820294 2.723204 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060657 43 H 5.014869 5.072943 4.697425 5.095098 5.350759 44 H 2.726358 1.091399 2.187958 2.814950 4.224995 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550392 10.525407 7.367876 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959616 12.727803 9.090936 31 C 4.526454 6.850060 6.606925 11.486449 7.762236 32 H 6.751976 7.919932 7.032497 8.868944 7.123443 33 H 5.723516 7.622186 7.212804 11.277781 8.073478 34 H 2.436185 4.184681 3.169492 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761655 6.903004 42 H 7.638113 10.050432 9.625274 13.927483 10.614803 43 H 6.513101 8.771917 8.661001 13.621291 9.867023 44 H 3.381928 5.137868 5.005715 9.878823 6.125897 45 H 2.550381 3.917351 3.530031 8.124269 4.475609 46 H 2.764064 4.794657 4.184802 8.566128 5.079881 47 H 2.689893 4.481076 4.392493 9.426413 5.577317 48 H 3.434239 5.704170 5.400073 10.234686 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033777 9.075261 9.029448 7.920553 6.709401 27 C 8.700375 9.608574 9.363335 8.141104 7.055679 28 C 10.083187 10.991814 10.722636 9.478809 8.417619 29 C 10.843162 11.851453 11.708759 10.519754 9.377257 30 C 10.324449 11.432523 11.452550 10.358159 9.126900 31 C 8.970367 10.102096 10.183129 9.140828 7.877978 32 H 7.901997 8.349409 8.074890 7.306852 6.800011 33 H 9.095436 10.057635 10.110034 9.201415 8.145111 34 H 5.110578 6.003483 5.847816 4.729487 3.537604 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253188 9.046736 8.670193 7.395967 6.411848 42 H 11.920651 12.917988 12.746563 11.537075 10.416429 43 H 11.053949 12.214240 12.317443 11.269090 10.005224 44 H 7.092577 8.250091 8.560372 7.781440 6.545139 45 H 5.418980 6.519384 6.815960 6.094614 4.903519 46 H 6.435290 7.421497 7.300187 6.144110 4.914723 47 H 6.773060 7.928167 8.083024 7.119453 5.808729 48 H 7.826870 8.928789 8.928322 7.816195 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632361 5.619145 6.445092 7.211831 7.222891 33 H 3.133943 3.638433 4.047227 4.051550 3.593585 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596137 10.023515 9.207202 37 H 8.337194 9.144819 10.514360 11.160479 10.517371 38 H 10.054505 10.633254 12.018603 12.848773 12.383762 39 H 8.143523 8.179314 9.463113 10.596743 10.577006 40 H 5.888132 6.118058 7.457745 8.466630 8.308282 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976793 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652279 4.735098 5.441107 5.223924 47 H 4.005067 4.724221 5.637665 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483085 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992600 4.943474 0.000000 35 H 2.826886 7.117660 4.779483 3.483022 0.000000 36 H 7.847485 8.722827 8.547669 5.226739 5.203740 37 H 9.140231 8.363613 9.278233 5.640302 6.814242 38 H 11.037455 9.107747 10.902350 7.027937 8.939602 39 H 9.436730 7.355953 9.471072 5.015979 8.079452 40 H 7.118472 6.432064 7.550278 2.749094 5.623588 41 H 3.368667 5.273178 4.193597 3.168536 4.519165 42 H 3.389583 7.994763 4.818571 6.929466 6.058259 43 H 2.135477 8.013879 4.107962 6.553552 4.569803 44 H 2.800646 5.152354 2.688989 3.638212 2.564083 45 H 4.101926 4.590905 3.792128 2.551068 3.022426 46 H 4.247331 7.394412 6.229622 2.649471 3.061933 47 H 4.426932 8.580167 6.823550 3.884173 2.514479 48 H 3.065671 7.872802 5.720517 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306853 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300255 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808578 10.093142 7.332174 5.429176 42 H 11.086561 12.243692 13.920556 11.572736 9.485717 43 H 9.717750 11.163470 13.134142 11.540347 9.228535 44 H 6.028965 7.106471 9.059762 8.294955 6.099173 45 H 4.822908 5.523274 7.340182 6.664965 4.587902 46 H 5.806158 6.871090 8.446838 6.371399 4.035802 47 H 5.371782 6.958758 8.857340 7.538855 5.152534 48 H 6.700822 8.106800 9.918426 8.081797 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491171 6.396889 6.059440 4.762529 4.399948 47 H 4.892507 6.874093 5.986095 4.910844 4.820451 48 H 3.549988 5.132954 4.547081 4.414828 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918683921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000013 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3636 725. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000090 -0.000000317 -0.000000286 2 9 0.000000117 0.000000416 0.000000252 3 9 0.000000370 0.000001073 0.000000321 4 8 0.000000076 0.000000182 -0.000000032 5 7 -0.000000100 -0.000000018 0.000000452 6 7 -0.000000082 -0.000000001 0.000000725 7 7 -0.000000143 0.000000198 0.000000963 8 7 -0.000000037 -0.000000212 -0.000000300 9 7 -0.000000428 -0.000001055 -0.000000568 10 6 -0.000000050 0.000000016 0.000000650 11 6 0.000000033 0.000000400 0.000000829 12 6 0.000000045 0.000000019 0.000000276 13 6 0.000000131 0.000000240 0.000000151 14 6 0.000000117 0.000000104 -0.000000168 15 6 0.000000177 0.000000321 -0.000000367 16 6 -0.000000012 -0.000000125 -0.000000281 17 6 -0.000000159 -0.000000524 -0.000000464 18 6 -0.000000184 -0.000000477 -0.000000242 19 6 -0.000000094 -0.000001140 -0.000000299 20 6 -0.000000199 -0.000000580 -0.000000373 21 6 -0.000000310 -0.000000810 -0.000000513 22 6 -0.000000455 -0.000000914 -0.000000441 23 6 -0.000000372 -0.000000801 -0.000000478 24 6 -0.000000211 -0.000000563 -0.000000630 25 6 -0.000000153 -0.000000480 -0.000000400 26 6 0.000000193 0.000000504 0.000000175 27 6 0.000000274 0.000000640 0.000000196 28 6 0.000000330 0.000000908 0.000000252 29 6 0.000000369 0.000000989 0.000000369 30 6 0.000000301 0.000000806 0.000000353 31 6 0.000000172 0.000000603 0.000000190 32 1 -0.000000156 -0.000000027 0.000000880 33 1 0.000000032 0.000000376 0.000000789 34 1 0.000000017 0.000000025 -0.000000004 35 1 0.000000078 0.000000186 -0.000000122 36 1 -0.000000195 -0.000000739 -0.000000501 37 1 -0.000000311 -0.000000934 -0.000000418 38 1 -0.000000399 -0.000001175 -0.000000441 39 1 -0.000000104 -0.000000532 -0.000000420 40 1 -0.000000056 -0.000000281 -0.000000374 41 1 0.000000221 0.000000606 0.000000167 42 1 0.000000430 0.000001170 0.000000437 43 1 0.000000298 0.000000870 0.000000400 44 1 -0.000000028 0.000000082 0.000000342 45 1 -0.000000132 -0.000000119 0.000000285 46 1 0.000000209 0.000000318 -0.000000427 47 1 0.000000199 0.000000263 -0.000000566 48 1 0.000000270 0.000000512 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001175 RMS 0.000000452 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 0.000000040 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= 4.09D-12 DEPred=-7.79D-12 R=-5.25D-01 Trust test=-5.25D-01 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00214 0.00301 0.00331 0.00424 0.00780 Eigenvalues --- 0.00961 0.00978 0.01156 0.01452 0.01655 Eigenvalues --- 0.01805 0.01902 0.02039 0.02074 0.02078 Eigenvalues --- 0.02139 0.02153 0.02174 0.02184 0.02194 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02263 0.02268 0.02288 0.02294 0.02421 Eigenvalues --- 0.02458 0.02502 0.03162 0.04625 0.04729 Eigenvalues --- 0.04906 0.05041 0.05490 0.05565 0.05594 Eigenvalues --- 0.05773 0.05998 0.06079 0.06673 0.07388 Eigenvalues --- 0.07504 0.08479 0.08833 0.09800 0.12726 Eigenvalues --- 0.15061 0.15335 0.15828 0.15912 0.15933 Eigenvalues --- 0.15968 0.16002 0.16003 0.16009 0.16026 Eigenvalues --- 0.16035 0.16052 0.16151 0.17014 0.18596 Eigenvalues --- 0.19049 0.19551 0.20859 0.21760 0.22123 Eigenvalues --- 0.22298 0.22849 0.23006 0.23475 0.23840 Eigenvalues --- 0.24108 0.24498 0.24744 0.24916 0.25009 Eigenvalues --- 0.25067 0.25320 0.25732 0.25978 0.26888 Eigenvalues --- 0.27237 0.28628 0.29479 0.30415 0.30870 Eigenvalues --- 0.32882 0.33655 0.34452 0.34509 0.34528 Eigenvalues --- 0.34641 0.34714 0.34789 0.34848 0.35351 Eigenvalues --- 0.35420 0.35462 0.35483 0.35501 0.35509 Eigenvalues --- 0.35727 0.35914 0.36014 0.36638 0.37146 Eigenvalues --- 0.39488 0.41016 0.41657 0.42282 0.42445 Eigenvalues --- 0.42875 0.44086 0.45438 0.45658 0.46647 Eigenvalues --- 0.46835 0.46970 0.47038 0.47610 0.47811 Eigenvalues --- 0.48086 0.48596 0.49405 0.51283 0.51578 Eigenvalues --- 0.52774 0.53954 0.54333 0.56574 0.59684 Eigenvalues --- 0.64049 0.67929 1.26704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.83596496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13944004D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 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2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 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-0.00000 0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.059490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963369 7.974694 6.690760 2 9 0 -2.005712 10.809884 2.800686 3 9 0 2.376888 9.376354 -0.045203 4 8 0 1.082206 8.429154 4.468245 5 7 0 1.113720 11.197466 5.094416 6 7 0 2.110733 10.925702 5.960561 7 7 0 2.709654 12.600587 4.564309 8 7 0 -0.487483 7.381422 6.489829 9 7 0 3.762019 4.214156 11.976210 10 6 0 3.041266 11.791823 5.602517 11 6 0 1.488442 12.192852 4.270749 12 6 0 -0.111225 10.433390 5.111897 13 6 0 -0.056024 9.193825 4.178893 14 6 0 -1.351083 8.339114 4.375553 15 6 0 -1.359630 7.114134 3.454088 16 6 0 -1.472869 7.892048 5.805470 17 6 0 -2.183143 7.278346 8.048181 18 6 0 -0.863337 7.033938 7.768627 19 6 0 2.979132 4.695362 11.264642 20 6 0 0.124099 6.441113 8.680366 21 6 0 -0.114178 6.366119 10.060067 22 6 0 0.815964 5.792559 10.910352 23 6 0 2.015206 5.286085 10.390445 24 6 0 2.268721 5.363287 9.014987 25 6 0 1.329030 5.936180 8.173045 26 6 0 0.063087 9.648904 2.729765 27 6 0 1.179776 9.297359 1.971191 28 6 0 1.290972 9.730398 0.659125 29 6 0 0.322976 10.513908 0.051135 30 6 0 -0.795758 10.871926 0.795770 31 6 0 -0.904812 10.438425 2.106544 32 1 0 3.992241 11.844998 6.115361 33 1 0 0.847719 12.585402 3.493345 34 1 0 0.913502 7.994711 5.326201 35 1 0 -2.211897 8.970707 4.138443 36 1 0 -2.733198 7.070683 8.954776 37 1 0 -1.027574 6.775036 10.479594 38 1 0 0.624885 5.741296 11.976809 39 1 0 3.197420 4.971992 8.613618 40 1 0 1.520196 5.990279 7.107169 41 1 0 1.956278 8.687231 2.415418 42 1 0 0.444786 10.833879 -0.977523 43 1 0 -1.585662 11.482754 0.372739 44 1 0 -0.939449 11.086302 4.831003 45 1 0 -0.257526 10.108584 6.143627 46 1 0 -0.475108 6.499505 3.636289 47 1 0 -2.250836 6.507573 3.634404 48 1 0 -1.360407 7.421566 2.405470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907962 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436657 3.891308 5.597118 2.838421 0.000000 6 N 5.915079 5.190698 6.208101 3.085065 1.348369 7 N 7.622590 5.343375 5.635070 4.478690 2.190152 8 N 2.553891 5.260148 7.408847 2.765587 4.367290 9 N 9.343900 12.687024 13.156034 9.017601 10.155746 10 C 7.197944 5.855464 6.178401 4.053644 2.080111 11 C 6.593022 4.035195 5.229669 3.790706 1.345227 12 C 4.083225 3.012064 5.822689 2.419819 1.443817 13 C 4.030932 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713299 3.808270 5.596806 2.953025 5.047944 16 C 1.735558 4.222135 7.159202 2.933439 4.256975 17 C 1.713547 6.327673 9.523570 4.980241 5.912152 18 C 2.541053 6.343756 8.777352 4.077289 5.328708 19 C 8.184603 11.570419 12.255079 7.983141 9.155807 20 C 3.980310 7.628427 9.477671 4.755233 6.038318 21 C 4.696555 8.719149 10.834362 6.079138 7.036145 22 C 6.070422 9.944954 11.632036 6.965864 7.945237 23 C 6.760362 10.211982 11.214448 6.769182 7.987804 24 C 6.292554 9.303426 9.909765 5.610723 7.123380 25 C 4.977690 7.983467 8.970640 4.472290 6.099626 26 C 5.258507 2.373359 3.623314 2.355569 3.015535 27 C 6.417899 3.622585 2.346308 2.645483 3.656406 28 C 7.586998 4.076726 1.341878 4.030659 4.674988 29 C 7.831494 3.615303 2.349865 4.943025 5.150458 30 C 6.916893 2.342547 3.606890 4.793846 4.714917 31 C 5.596666 1.353438 4.065411 3.682803 3.684833 32 H 7.980655 6.930655 6.830528 4.780092 3.122100 33 H 6.782809 3.431371 5.015742 4.275489 2.135545 34 H 4.110056 4.777576 5.736062 0.976365 3.217367 35 H 2.840964 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237658 10.603241 6.044147 6.836044 37 H 4.420604 8.729398 11.363475 6.582066 7.289936 38 H 6.768009 10.807954 12.681164 7.988257 8.796367 39 H 7.118211 9.743908 9.749197 5.797432 7.448699 40 H 4.920738 7.362501 7.959638 3.619926 5.597427 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865271 4.503374 2.593573 5.987103 6.119487 43 H 7.356763 2.554236 4.507039 5.763260 5.446310 44 H 4.151754 2.309873 6.139983 3.358440 2.072980 45 H 3.489187 3.837086 6.765937 2.724384 2.041280 46 H 4.206830 4.649769 5.473895 2.615516 5.169269 47 H 3.464312 4.389197 6.571548 3.936615 5.953736 48 H 4.608595 3.471788 4.877947 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426373 6.416308 0.000000 9 N 9.162948 11.241707 7.628251 0.000000 10 C 1.320702 1.357182 5.717608 9.927964 0.000000 11 C 2.201903 1.320524 5.654950 11.322670 2.084632 12 C 2.428930 3.599160 3.369685 10.039904 3.467600 13 C 3.296753 4.404946 2.968398 10.008631 4.285967 14 C 4.602918 5.889428 2.476519 10.046346 5.720085 15 C 5.731830 6.920465 3.169828 10.357013 6.772327 16 C 4.697799 6.419060 1.303868 8.888699 5.968824 17 C 6.008223 8.025153 2.305287 7.756521 7.324425 18 C 5.221114 7.349933 1.377438 6.859215 6.524985 19 C 8.228276 10.366276 6.483145 1.162239 9.078727 20 C 5.608529 7.846410 2.461030 5.390397 6.827380 21 C 6.522728 8.777584 3.730522 4.829850 7.698367 22 C 7.247483 9.497767 4.874883 3.508083 8.313619 23 C 7.172048 9.376997 5.086127 2.591339 8.142584 24 C 6.347829 8.507730 4.248052 3.509883 7.319006 25 C 5.513753 7.703468 2.867343 4.832066 6.620266 26 C 4.032507 4.368329 4.425232 11.345277 4.659867 27 C 4.408317 4.469464 5.183499 11.515525 4.782681 28 C 5.495997 5.049862 6.532817 12.830097 5.634725 29 C 6.187647 5.515360 7.205977 13.918380 6.311895 30 C 5.926690 5.429371 6.685878 13.787728 6.218825 31 C 4.917764 4.876465 5.360281 12.567065 5.442890 32 H 2.099795 2.149816 6.334956 9.624568 1.081753 33 H 3.230629 2.148021 6.151674 12.269062 3.144841 34 H 3.229006 5.002073 1.921696 8.162675 4.361398 35 H 5.082052 6.130176 3.320911 10.942716 6.139864 36 H 6.876785 8.915194 3.348994 7.712110 8.177484 37 H 6.891927 9.104643 4.071563 5.633663 8.093793 38 H 8.079669 10.312192 5.833894 3.489092 9.114789 39 H 6.608045 8.650450 4.888184 3.492866 7.456622 40 H 5.101161 7.181722 2.519358 5.646941 6.183490 41 H 4.195552 4.527656 4.927264 10.708774 4.579662 42 H 7.135883 6.242018 8.279489 14.920588 7.138368 43 H 6.722901 6.104797 7.446188 14.699345 6.989605 44 H 3.256579 3.959815 4.084375 10.971972 4.115712 45 H 2.511941 4.184314 2.758650 9.215207 3.742743 46 H 5.628502 6.944576 2.986741 9.629659 6.651284 47 H 6.629793 7.911764 3.467921 10.535649 7.733248 48 H 6.080005 6.931684 4.176793 11.319266 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374607 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879781 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965390 2.519489 1.503118 2.479308 17 C 7.204297 4.782145 4.813012 3.912257 4.670206 18 C 6.661862 4.379516 4.266504 3.668015 4.343730 19 C 10.360938 8.962786 8.925031 8.915562 9.256353 20 C 7.374866 5.359816 5.279501 4.930516 5.474340 21 C 8.368716 6.405239 6.525911 6.142992 6.763847 22 C 9.246637 7.484589 7.592201 7.340616 7.878810 23 C 9.242920 7.673299 7.625208 7.538688 7.927441 24 C 8.352220 6.826726 6.592819 6.594154 6.866876 25 C 7.375585 5.627598 5.337029 5.232403 5.557430 26 C 3.298172 2.514032 1.523567 2.534569 2.995634 27 C 3.710408 3.580682 2.532167 3.620004 3.662518 28 C 4.375672 4.720967 3.806715 4.767385 4.656431 29 C 4.688530 5.079993 4.350247 5.121795 5.096049 30 C 4.363244 4.392021 3.848214 4.420222 4.637414 31 C 3.672800 3.108368 2.562049 3.123245 3.615749 32 H 3.129313 4.453988 5.212205 6.623388 7.622728 33 H 1.081194 2.858398 3.576244 4.862508 5.899890 34 H 4.366797 2.653892 1.922023 2.480058 3.073655 35 H 4.908384 2.738590 2.167765 1.093678 2.154428 36 H 8.123975 5.740232 5.872312 4.948581 5.669757 37 H 8.615847 6.560139 6.818598 6.309542 7.041518 38 H 10.087203 8.347731 8.555179 8.272376 8.857751 39 H 8.597786 7.282585 6.933654 7.070190 7.209454 40 H 6.820425 5.136524 4.617573 4.606842 4.785546 41 H 3.993808 3.820293 2.723205 3.860304 3.814278 42 H 5.520905 6.127853 5.434079 6.172877 6.060660 43 H 5.014862 5.072943 4.697424 5.095097 5.350761 44 H 2.726351 1.091399 2.187957 2.814946 4.224993 45 H 3.301552 1.091499 2.176595 2.730013 4.173126 46 H 6.055763 4.217260 2.780182 2.167488 1.092404 47 H 6.834437 4.708818 3.511356 2.171037 1.093014 48 H 5.861773 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026625 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451889 2.423444 25 C 4.157098 3.761962 2.484975 3.717585 1.401496 26 C 3.860785 6.241045 5.752081 10.290044 6.760421 27 C 4.869612 7.232941 6.550393 10.525412 7.367878 28 C 6.123987 8.525267 7.902972 11.860795 8.747645 29 C 6.573552 8.983443 8.548522 12.909430 9.544152 30 C 5.868155 8.211950 7.959614 12.727805 9.090935 31 C 4.526453 6.850056 6.606923 11.486450 7.762235 32 H 6.751983 7.919942 7.032513 8.868979 7.123465 33 H 5.723515 7.622172 7.212802 11.277797 8.073482 34 H 2.436187 4.184683 3.169494 7.100536 3.779848 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214651 6.603661 2.938675 37 H 4.826327 2.738691 2.728249 4.582034 2.162193 38 H 6.863798 5.067708 4.646990 2.672758 3.406914 39 H 6.182558 5.881279 4.631995 2.674342 3.407062 40 H 3.777510 4.032287 2.684769 4.592373 2.151113 41 H 4.887107 7.130763 6.272197 9.761661 6.903007 42 H 7.638113 10.050431 9.625273 13.927487 10.614804 43 H 6.513100 8.771912 8.660998 13.621292 9.867021 44 H 3.381921 5.137854 5.005706 9.878821 6.125889 45 H 2.550380 3.917343 3.530026 8.124267 4.475604 46 H 2.764064 4.794660 4.184801 8.566123 5.079879 47 H 2.689894 4.481082 4.392495 9.426410 5.577317 48 H 3.434239 5.704173 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788677 2.410461 1.385673 0.000000 26 C 8.033768 9.075253 9.029450 7.920564 6.709413 27 C 8.700368 9.608568 9.363338 8.141117 7.055692 28 C 10.083180 10.991809 10.722640 9.478822 8.417632 29 C 10.843154 11.851446 11.708762 10.519765 9.377268 30 C 10.324439 11.432515 11.452551 10.358168 9.126910 31 C 8.970357 10.102088 10.183129 9.140837 7.877987 32 H 7.901994 8.349413 8.074921 7.306910 6.800065 33 H 9.095415 10.057620 10.110047 9.201452 8.145146 34 H 5.110571 6.003477 5.847818 4.729498 3.537617 35 H 6.800730 8.070150 8.398355 7.541226 6.166403 36 H 2.928710 4.249051 5.271932 5.285643 4.289510 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147212 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253182 9.046732 8.670197 7.395981 6.411863 42 H 11.920642 12.917982 12.746565 11.537086 10.416440 43 H 11.053938 12.214231 12.317443 11.269099 10.005233 44 H 7.092553 8.250072 8.560368 7.781451 6.545151 45 H 5.418957 6.519365 6.815957 6.094626 4.903534 46 H 6.435292 7.421498 7.300183 6.144100 4.914712 47 H 6.773069 7.928173 8.083021 7.119442 5.808717 48 H 7.826871 8.928789 8.928318 7.816188 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632348 5.619126 6.445068 7.211806 7.222870 33 H 3.133963 3.638467 4.047261 4.051574 3.593595 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295012 8.309026 9.596137 10.023514 9.207199 37 H 8.337176 9.144803 10.514344 11.160462 10.517352 38 H 10.054493 10.633244 12.018592 12.848761 12.383748 39 H 8.143541 8.179335 9.463135 10.596762 10.577024 40 H 5.888154 6.118082 7.457768 8.466651 8.308302 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976795 4.043477 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321167 3.652284 4.735104 5.441112 5.223929 47 H 4.005068 4.724223 5.637667 5.959450 5.405800 48 H 2.663182 3.187433 3.925588 4.235475 3.849019 31 32 33 34 35 31 C 0.000000 32 H 6.483069 0.000000 33 H 3.099047 4.160671 0.000000 34 H 4.432177 4.992606 4.943494 0.000000 35 H 2.826885 7.117660 4.779479 3.483024 0.000000 36 H 7.847481 8.722838 8.547651 5.226740 5.203740 37 H 9.140210 8.363587 9.278187 5.640288 6.814234 38 H 11.037441 9.107735 10.902321 7.027928 8.939598 39 H 9.436747 7.356034 9.471130 5.015997 8.079457 40 H 7.118491 6.432140 7.550338 2.749122 5.623593 41 H 3.368667 5.273161 4.193634 3.168536 4.519165 42 H 3.389583 7.994736 4.818594 6.929466 6.058257 43 H 2.135477 8.013859 4.107963 6.553552 4.569801 44 H 2.800646 5.152355 2.688977 3.638212 2.564080 45 H 4.101927 4.590910 3.792122 2.551068 3.022431 46 H 4.247335 7.394410 6.229642 2.649468 3.061933 47 H 4.426933 8.580167 6.823558 3.884172 2.514478 48 H 3.065674 7.872794 5.720533 3.745641 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306866 0.000000 38 H 4.709211 2.457823 0.000000 39 H 6.300248 4.958166 4.303582 0.000000 40 H 4.761543 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808564 10.093133 7.332197 5.429203 42 H 11.086559 12.243675 13.920544 11.572757 9.485737 43 H 9.717746 11.163449 13.134127 11.540363 9.228553 44 H 6.028951 7.106431 9.059734 8.294977 6.099200 45 H 4.822899 5.523235 7.340154 6.664989 4.587935 46 H 5.806162 6.871096 8.446841 6.371386 4.035784 47 H 5.371789 6.958774 8.857351 7.538838 5.152511 48 H 6.700827 8.106803 9.918428 8.081788 5.696704 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976521 4.522265 0.000000 45 H 4.562972 7.192362 6.079098 1.773114 0.000000 46 H 3.491176 6.396895 6.059444 4.762527 4.399947 47 H 4.892509 6.874095 5.986096 4.910840 4.820452 48 H 3.549987 5.132957 4.547085 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916181179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000016 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2990 943. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1332 708. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000054 -0.000000315 -0.000000321 2 9 0.000000175 0.000000415 0.000000212 3 9 0.000000416 0.000001056 0.000000284 4 8 0.000000170 0.000000281 -0.000000164 5 7 -0.000000002 0.000000139 0.000000590 6 7 -0.000000194 0.000000095 0.000000590 7 7 0.000000053 0.000000290 0.000000871 8 7 -0.000000099 -0.000000166 -0.000000305 9 7 -0.000000395 -0.000001077 -0.000000542 10 6 -0.000000095 -0.000000077 0.000000848 11 6 -0.000000142 0.000000096 0.000000779 12 6 0.000000040 0.000000033 0.000000256 13 6 0.000000040 0.000000345 0.000000024 14 6 0.000000096 0.000000025 -0.000000201 15 6 0.000000198 0.000000333 -0.000000354 16 6 -0.000000032 -0.000000129 -0.000000189 17 6 -0.000000165 -0.000000523 -0.000000459 18 6 -0.000000057 -0.000000484 -0.000000344 19 6 -0.000000362 -0.000000962 -0.000000521 20 6 -0.000000153 -0.000000590 -0.000000450 21 6 -0.000000282 -0.000000866 -0.000000465 22 6 -0.000000246 -0.000001032 -0.000000495 23 6 -0.000000300 -0.000000843 -0.000000459 24 6 -0.000000201 -0.000000582 -0.000000345 25 6 -0.000000182 -0.000000428 -0.000000362 26 6 0.000000193 0.000000438 0.000000174 27 6 0.000000229 0.000000661 0.000000232 28 6 0.000000284 0.000000908 0.000000324 29 6 0.000000413 0.000000973 0.000000339 30 6 0.000000256 0.000000826 0.000000380 31 6 0.000000141 0.000000586 0.000000264 32 1 -0.000000120 0.000000004 0.000000885 33 1 0.000000038 0.000000395 0.000000774 34 1 -0.000000041 -0.000000069 0.000000185 35 1 0.000000107 0.000000189 -0.000000101 36 1 -0.000000255 -0.000000732 -0.000000484 37 1 -0.000000354 -0.000000970 -0.000000413 38 1 -0.000000421 -0.000001192 -0.000000503 39 1 -0.000000153 -0.000000471 -0.000000418 40 1 -0.000000040 -0.000000266 -0.000000366 41 1 0.000000216 0.000000604 0.000000151 42 1 0.000000423 0.000001177 0.000000427 43 1 0.000000306 0.000000876 0.000000380 44 1 -0.000000028 0.000000088 0.000000397 45 1 -0.000000063 -0.000000145 0.000000226 46 1 0.000000192 0.000000320 -0.000000439 47 1 0.000000189 0.000000249 -0.000000574 48 1 0.000000263 0.000000520 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001192 RMS 0.000000452 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 0.000000037 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= -8.46D-11 DEPred=-1.06D-11 R= 7.98D+00 Trust test= 7.98D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00209 0.00312 0.00330 0.00400 0.00772 Eigenvalues --- 0.00959 0.00972 0.01164 0.01458 0.01656 Eigenvalues --- 0.01805 0.01902 0.02039 0.02075 0.02078 Eigenvalues --- 0.02139 0.02153 0.02174 0.02184 0.02194 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02263 0.02268 0.02289 0.02295 0.02422 Eigenvalues --- 0.02452 0.02503 0.03161 0.04623 0.04739 Eigenvalues --- 0.04916 0.05038 0.05496 0.05557 0.05595 Eigenvalues --- 0.05709 0.05925 0.06080 0.06667 0.07362 Eigenvalues --- 0.07539 0.08484 0.08847 0.09796 0.12742 Eigenvalues --- 0.15078 0.15352 0.15792 0.15912 0.15947 Eigenvalues --- 0.15969 0.16002 0.16003 0.16009 0.16026 Eigenvalues --- 0.16036 0.16053 0.16155 0.17030 0.18554 Eigenvalues --- 0.19206 0.19554 0.20932 0.21755 0.22124 Eigenvalues --- 0.22223 0.22816 0.23006 0.23474 0.23843 Eigenvalues --- 0.24101 0.24504 0.24754 0.24917 0.25018 Eigenvalues --- 0.25065 0.25333 0.25740 0.26000 0.26901 Eigenvalues --- 0.27260 0.28620 0.29479 0.30425 0.30895 Eigenvalues --- 0.32867 0.33645 0.34453 0.34501 0.34531 Eigenvalues --- 0.34650 0.34716 0.34794 0.34866 0.35352 Eigenvalues --- 0.35420 0.35461 0.35483 0.35501 0.35509 Eigenvalues --- 0.35728 0.35915 0.36014 0.36661 0.37121 Eigenvalues --- 0.39471 0.40964 0.41668 0.42238 0.42446 Eigenvalues --- 0.42925 0.44116 0.45488 0.45770 0.46626 Eigenvalues --- 0.46861 0.46975 0.47061 0.47609 0.47845 Eigenvalues --- 0.48087 0.48608 0.49515 0.51458 0.51648 Eigenvalues --- 0.52743 0.53948 0.54325 0.56571 0.59707 Eigenvalues --- 0.64087 0.67948 1.26688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.43200371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09077000D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 -0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 -0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 -0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 -0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 -0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 -0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11770 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 0.00000 0.00000 -0.00000 -0.00000 -3.11195 D5 1.26012 0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 -0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10671 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00001 -0.00001 -1.57247 D15 2.56493 -0.00000 0.00000 -0.00002 -0.00002 2.56492 D16 0.52386 -0.00000 0.00000 -0.00002 -0.00002 0.52384 D17 1.52625 -0.00000 0.00000 -0.00002 -0.00002 1.52623 D18 -0.61955 -0.00000 0.00000 -0.00002 -0.00002 -0.61957 D19 -2.66062 -0.00000 0.00000 -0.00002 -0.00002 -2.66065 D20 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 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D102 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.647231D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974692 6.690762 2 9 0 -2.005713 10.809889 2.800684 3 9 0 2.376881 9.376343 -0.045206 4 8 0 1.082202 8.429157 4.468246 5 7 0 1.113725 11.197463 5.094418 6 7 0 2.110725 10.925704 5.960579 7 7 0 2.709678 12.600562 4.564307 8 7 0 -0.487485 7.381428 6.489831 9 7 0 3.762027 4.214167 11.976207 10 6 0 3.041270 11.791812 5.602533 11 6 0 1.488466 12.192832 4.270739 12 6 0 -0.111225 10.433395 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351087 8.339120 4.375555 15 6 0 -1.359639 7.114140 3.454090 16 6 0 -1.472872 7.892053 5.805472 17 6 0 -2.183145 7.278343 8.048181 18 6 0 -0.863338 7.033939 7.768628 19 6 0 2.979138 4.695371 11.264640 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114191 6.366091 10.060063 22 6 0 0.815954 5.792533 10.910348 23 6 0 2.015210 5.286092 10.390444 24 6 0 2.268738 5.363323 9.014989 25 6 0 1.329045 5.936213 8.173048 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297355 1.971189 28 6 0 1.290967 9.730391 0.659123 29 6 0 0.322971 10.513903 0.051132 30 6 0 -0.795761 10.871925 0.795767 31 6 0 -0.904815 10.438426 2.106542 32 1 0 3.992239 11.844987 6.115387 33 1 0 0.847756 12.585375 3.493320 34 1 0 0.913497 7.994715 5.326202 35 1 0 -2.211900 8.970714 4.138447 36 1 0 -2.733201 7.070678 8.954775 37 1 0 -1.027599 6.774982 10.479589 38 1 0 0.624864 5.741247 11.976801 39 1 0 3.197448 4.972052 8.613623 40 1 0 1.520221 5.990333 7.107175 41 1 0 1.956271 8.687226 2.415416 42 1 0 0.444782 10.833872 -0.977527 43 1 0 -1.585663 11.482754 0.372735 44 1 0 -0.939445 11.086312 4.830999 45 1 0 -0.257530 10.108590 6.143624 46 1 0 -0.475117 6.499510 3.636288 47 1 0 -2.250845 6.507580 3.634409 48 1 0 -1.360419 7.421573 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436662 3.891314 5.597122 2.838416 0.000000 6 N 5.915074 5.190705 6.208124 3.085071 1.348369 7 N 7.622596 5.343387 5.635064 4.478674 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367285 9 N 9.343900 12.687025 13.156028 9.017598 10.155735 10 C 7.197942 5.855473 6.178419 4.053640 2.080111 11 C 6.593033 4.035205 5.229653 3.790687 1.345227 12 C 4.083232 3.012064 5.822690 2.419818 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875091 2.436718 3.842159 15 C 3.713294 3.808269 5.596804 2.953028 5.047944 16 C 1.735557 4.222137 7.159200 2.933438 4.256973 17 C 1.713547 6.327679 9.523568 4.980241 5.912155 18 C 2.541054 6.343759 8.777350 4.077289 5.328707 19 C 8.184604 11.570420 12.255074 7.983138 9.155797 20 C 3.980310 7.628430 9.477668 4.755232 6.038314 21 C 4.696554 8.719162 10.834367 6.079146 7.036161 22 C 6.070422 9.944964 11.632039 6.965870 7.945249 23 C 6.760363 10.211984 11.214443 6.769179 7.987796 24 C 6.292556 9.303419 9.909751 5.610711 7.123351 25 C 4.977692 7.983459 8.970627 4.472277 6.099597 26 C 5.258509 2.373359 3.623314 2.355569 3.015539 27 C 6.417899 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341879 4.030659 4.674993 29 C 7.831496 3.615303 2.349865 4.943025 5.150464 30 C 6.916896 2.342547 3.606890 4.793846 4.714924 31 C 5.596670 1.353438 4.065411 3.682803 3.684839 32 H 7.980650 6.930665 6.830556 4.780092 3.122100 33 H 6.782826 3.431382 5.015703 4.275464 2.135545 34 H 4.110054 4.777576 5.736062 0.976365 3.217361 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237664 10.603239 6.044147 6.836049 37 H 4.420603 8.729419 11.363488 6.582082 7.289971 38 H 6.768008 10.807969 12.681172 7.988267 8.796390 39 H 7.118213 9.743895 9.749175 5.797412 7.448654 40 H 4.920741 7.362485 7.959616 3.619899 5.597377 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865273 4.503374 2.593573 5.987103 6.119493 43 H 7.356768 2.554236 4.507039 5.763260 5.446317 44 H 4.151768 2.309873 6.139982 3.358440 2.072981 45 H 3.489192 3.837084 6.765938 2.724384 2.041279 46 H 4.206826 4.649766 5.473889 2.615518 5.169268 47 H 3.464305 4.389197 6.571546 3.936617 5.953736 48 H 4.608591 3.471784 4.877947 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426364 6.416295 0.000000 9 N 9.162931 11.241678 7.628251 0.000000 10 C 1.320702 1.357182 5.717595 9.927936 0.000000 11 C 2.201903 1.320524 5.654941 11.322650 2.084633 12 C 2.428929 3.599160 3.369686 10.039903 3.467600 13 C 3.296759 4.404941 2.968398 10.008631 4.285968 14 C 4.602919 5.889425 2.476519 10.046347 5.720084 15 C 5.731835 6.920458 3.169829 10.357016 6.772328 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008215 8.025155 2.305287 7.756522 7.324419 18 C 5.221104 7.349925 1.377438 6.859216 6.524974 19 C 8.228260 10.366249 6.483146 1.162239 9.078700 20 C 5.608517 7.846397 2.461030 5.390397 6.827364 21 C 6.522737 8.777596 3.730525 4.829850 7.698373 22 C 7.247488 9.497772 4.874885 3.508083 8.313620 23 C 7.172033 9.376973 5.086128 2.591339 8.142560 24 C 6.347793 8.507681 4.248051 3.509883 7.318958 25 C 5.513716 7.703422 2.867341 4.832066 6.620219 26 C 4.032521 4.368329 4.425232 11.345275 4.659877 27 C 4.408337 4.469458 5.183497 11.515521 4.782693 28 C 5.496018 5.049860 6.532815 12.830092 5.634743 29 C 6.187666 5.515366 7.205976 13.918376 6.311914 30 C 5.926705 5.429381 6.685878 13.787726 6.218842 31 C 4.917776 4.876473 5.360282 12.567064 5.442903 32 H 2.099795 2.149816 6.334942 9.624532 1.081753 33 H 3.230629 2.148021 6.151667 12.269045 3.144841 34 H 3.229007 5.002056 1.921693 8.162673 4.361389 35 H 5.082051 6.130177 3.320910 10.942716 6.139864 36 H 6.876777 8.915198 3.348994 7.712113 8.177478 37 H 6.891953 9.104679 4.071568 5.633662 8.093822 38 H 8.079685 10.312212 5.833897 3.489092 9.114804 39 H 6.607994 8.650378 4.888181 3.492866 7.456552 40 H 5.101104 7.181651 2.519353 5.646940 6.183421 41 H 4.195572 4.527643 4.927261 10.708769 4.579672 42 H 7.135903 6.242024 8.279488 14.920584 7.138389 43 H 6.722915 6.104811 7.446189 14.699344 6.989622 44 H 3.256576 3.959820 4.084379 10.971974 4.115712 45 H 2.511934 4.184314 2.758650 9.215209 3.742739 46 H 5.628508 6.944564 2.986744 9.629664 6.651282 47 H 6.629796 7.911759 3.467923 10.535652 7.733247 48 H 6.080014 6.931680 4.176795 11.319270 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204304 4.782153 4.813014 3.912256 4.670203 18 C 6.661860 4.379521 4.266506 3.668016 4.343729 19 C 10.360920 8.962786 8.925031 8.915562 9.256356 20 C 7.374859 5.359819 5.279502 4.930517 5.474340 21 C 8.368733 6.405259 6.525921 6.142995 6.763845 22 C 9.246648 7.484605 7.592210 7.340619 7.878808 23 C 9.242906 7.673300 7.625208 7.538688 7.927444 24 C 8.352181 6.826712 6.592810 6.594153 6.866883 25 C 7.375548 5.627582 5.337018 5.232401 5.557436 26 C 3.298165 2.514032 1.523566 2.534569 2.995632 27 C 3.710392 3.580683 2.532167 3.620004 3.662516 28 C 4.375659 4.720968 3.806714 4.767384 4.656428 29 C 4.688525 5.079993 4.350247 5.121795 5.096047 30 C 4.363246 4.392022 3.848214 4.420222 4.637411 31 C 3.672803 3.108368 2.562049 3.123246 3.615747 32 H 3.129314 4.453988 5.212208 6.623387 7.622730 33 H 1.081194 2.858399 3.576230 4.862503 5.899877 34 H 4.366781 2.653892 1.922023 2.480058 3.073657 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123985 5.740240 5.872315 4.948580 5.669753 37 H 8.615886 6.560173 6.818617 6.309548 7.041513 38 H 10.087227 8.347755 8.555192 8.272380 8.857747 39 H 8.597727 7.282560 6.933638 7.070186 7.209463 40 H 6.820364 5.136492 4.617551 4.606838 4.785558 41 H 3.993788 3.820294 2.723204 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060657 43 H 5.014869 5.072943 4.697424 5.095098 5.350759 44 H 2.726358 1.091399 2.187958 2.814950 4.224995 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550392 10.525408 7.367876 28 C 6.123986 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959616 12.727803 9.090936 31 C 4.526454 6.850060 6.606925 11.486449 7.762236 32 H 6.751975 7.919931 7.032497 8.868945 7.123444 33 H 5.723516 7.622185 7.212804 11.277782 8.073478 34 H 2.436185 4.184681 3.169492 7.100535 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761656 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513101 8.771917 8.661001 13.621291 9.867023 44 H 3.381928 5.137867 5.005715 9.878824 6.125896 45 H 2.550381 3.917350 3.530031 8.124270 4.475609 46 H 2.764064 4.794657 4.184802 8.566128 5.079881 47 H 2.689893 4.481076 4.392493 9.426413 5.577317 48 H 3.434239 5.704170 5.400073 10.234686 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033777 9.075261 9.029449 7.920554 6.709402 27 C 8.700375 9.608574 9.363335 8.141104 7.055679 28 C 10.083187 10.991814 10.722637 9.478810 8.417619 29 C 10.843162 11.851453 11.708760 10.519754 9.377257 30 C 10.324449 11.432523 11.452550 10.358159 9.126901 31 C 8.970367 10.102096 10.183129 9.140829 7.877978 32 H 7.901995 8.349409 8.074891 7.306855 6.800013 33 H 9.095435 10.057634 10.110035 9.201416 8.145112 34 H 5.110577 6.003483 5.847817 4.729488 3.537604 35 H 6.800734 8.070153 8.398355 7.541224 6.166400 36 H 2.928706 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253187 9.046736 8.670193 7.395967 6.411849 42 H 11.920650 12.917988 12.746563 11.537075 10.416429 43 H 11.053949 12.214239 12.317443 11.269091 10.005225 44 H 7.092576 8.250091 8.560372 7.781441 6.545140 45 H 5.418979 6.519384 6.815960 6.094615 4.903520 46 H 6.435289 7.421497 7.300187 6.144110 4.914722 47 H 6.773060 7.928167 8.083023 7.119452 5.808728 48 H 7.826870 8.928789 8.928321 7.816194 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632361 5.619145 6.445092 7.211831 7.222891 33 H 3.133942 3.638433 4.047227 4.051550 3.593585 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295013 8.309026 9.596137 10.023515 9.207202 37 H 8.337194 9.144818 10.514359 11.160479 10.517371 38 H 10.054505 10.633254 12.018602 12.848773 12.383761 39 H 8.143524 8.179315 9.463114 10.596744 10.577007 40 H 5.888133 6.118059 7.457746 8.466631 8.308283 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652279 4.735099 5.441107 5.223924 47 H 4.005067 4.724221 5.637665 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483085 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992600 4.943474 0.000000 35 H 2.826886 7.117660 4.779483 3.483022 0.000000 36 H 7.847485 8.722826 8.547668 5.226739 5.203740 37 H 9.140230 8.363610 9.278231 5.640301 6.814241 38 H 11.037455 9.107745 10.902349 7.027937 8.939602 39 H 9.436731 7.355957 9.471074 5.015980 8.079452 40 H 7.118473 6.432067 7.550280 2.749095 5.623588 41 H 3.368667 5.273178 4.193597 3.168536 4.519165 42 H 3.389583 7.994763 4.818571 6.929466 6.058259 43 H 2.135477 8.013879 4.107962 6.553552 4.569803 44 H 2.800646 5.152354 2.688989 3.638212 2.564083 45 H 4.101926 4.590905 3.792128 2.551068 3.022426 46 H 4.247331 7.394412 6.229622 2.649471 3.061933 47 H 4.426932 8.580167 6.823550 3.884173 2.514479 48 H 3.065671 7.872802 5.720517 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306853 0.000000 38 H 4.709207 2.457821 0.000000 39 H 6.300255 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808577 10.093142 7.332175 5.429177 42 H 11.086561 12.243692 13.920555 11.572737 9.485718 43 H 9.717750 11.163469 13.134141 11.540347 9.228536 44 H 6.028964 7.106469 9.059761 8.294956 6.099175 45 H 4.822907 5.523272 7.340181 6.664967 4.587904 46 H 5.806159 6.871090 8.446838 6.371398 4.035801 47 H 5.371782 6.958759 8.857340 7.538854 5.152532 48 H 6.700823 8.106800 9.918426 8.081797 5.696713 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079097 1.773114 0.000000 46 H 3.491171 6.396889 6.059440 4.762529 4.399948 47 H 4.892507 6.874093 5.986096 4.910844 4.820451 48 H 3.549988 5.132954 4.547082 4.414829 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918612009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000016 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 494. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1282 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3345. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2251 199. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 -0.000000335 -0.000000270 2 9 0.000000115 0.000000415 0.000000258 3 9 0.000000359 0.000001075 0.000000330 4 8 0.000000088 0.000000179 -0.000000049 5 7 -0.000000190 -0.000000010 0.000000387 6 7 0.000000001 -0.000000038 0.000000825 7 7 -0.000000224 0.000000125 0.000000996 8 7 0.000000026 -0.000000210 -0.000000349 9 7 -0.000000371 -0.000001090 -0.000000516 10 6 -0.000000036 0.000000078 0.000000577 11 6 0.000000155 0.000000490 0.000000818 12 6 0.000000019 -0.000000024 0.000000261 13 6 0.000000139 0.000000227 0.000000174 14 6 0.000000130 0.000000102 -0.000000161 15 6 0.000000174 0.000000321 -0.000000363 16 6 -0.000000089 -0.000000097 -0.000000317 17 6 -0.000000200 -0.000000506 -0.000000492 18 6 -0.000000257 -0.000000481 -0.000000167 19 6 -0.000000436 -0.000000931 -0.000000611 20 6 -0.000000189 -0.000000579 -0.000000373 21 6 -0.000000291 -0.000000834 -0.000000412 22 6 -0.000000231 -0.000001012 -0.000000516 23 6 -0.000000267 -0.000000865 -0.000000371 24 6 -0.000000232 -0.000000590 -0.000000382 25 6 -0.000000052 -0.000000532 -0.000000392 26 6 0.000000184 0.000000510 0.000000186 27 6 0.000000305 0.000000629 0.000000173 28 6 0.000000326 0.000000916 0.000000235 29 6 0.000000369 0.000000985 0.000000380 30 6 0.000000320 0.000000800 0.000000342 31 6 0.000000146 0.000000629 0.000000172 32 1 -0.000000175 -0.000000037 0.000000880 33 1 0.000000026 0.000000362 0.000000798 34 1 0.000000013 0.000000023 0.000000007 35 1 0.000000077 0.000000191 -0.000000124 36 1 -0.000000183 -0.000000741 -0.000000503 37 1 -0.000000330 -0.000000920 -0.000000428 38 1 -0.000000419 -0.000001158 -0.000000496 39 1 -0.000000155 -0.000000505 -0.000000432 40 1 -0.000000067 -0.000000271 -0.000000406 41 1 0.000000220 0.000000604 0.000000173 42 1 0.000000430 0.000001167 0.000000445 43 1 0.000000299 0.000000867 0.000000405 44 1 -0.000000034 0.000000093 0.000000331 45 1 -0.000000134 -0.000000121 0.000000310 46 1 0.000000214 0.000000318 -0.000000426 47 1 0.000000200 0.000000264 -0.000000565 48 1 0.000000271 0.000000515 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001167 RMS 0.000000454 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 0.000000041 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 99 DE= 4.91D-11 DEPred=-9.65D-12 R=-5.09D+00 Trust test=-5.09D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00214 0.00301 0.00331 0.00425 0.00783 Eigenvalues --- 0.00961 0.00982 0.01144 0.01454 0.01655 Eigenvalues --- 0.01805 0.01902 0.02038 0.02074 0.02078 Eigenvalues --- 0.02139 0.02153 0.02174 0.02184 0.02194 Eigenvalues --- 0.02206 0.02210 0.02220 0.02235 0.02242 Eigenvalues --- 0.02263 0.02268 0.02288 0.02294 0.02421 Eigenvalues --- 0.02462 0.02502 0.03163 0.04625 0.04729 Eigenvalues --- 0.04905 0.05038 0.05494 0.05565 0.05594 Eigenvalues --- 0.05764 0.06014 0.06085 0.06673 0.07390 Eigenvalues --- 0.07506 0.08480 0.08826 0.09801 0.12725 Eigenvalues --- 0.15072 0.15349 0.15812 0.15911 0.15938 Eigenvalues --- 0.15968 0.16002 0.16003 0.16010 0.16027 Eigenvalues --- 0.16039 0.16053 0.16150 0.17017 0.18630 Eigenvalues --- 0.19056 0.19545 0.20861 0.21780 0.22121 Eigenvalues --- 0.22328 0.22847 0.23006 0.23475 0.23841 Eigenvalues --- 0.24102 0.24510 0.24744 0.24915 0.25018 Eigenvalues --- 0.25070 0.25328 0.25732 0.25974 0.26894 Eigenvalues --- 0.27237 0.28633 0.29481 0.30410 0.30871 Eigenvalues --- 0.32857 0.33659 0.34453 0.34512 0.34529 Eigenvalues --- 0.34645 0.34722 0.34800 0.34865 0.35353 Eigenvalues --- 0.35420 0.35462 0.35482 0.35503 0.35509 Eigenvalues --- 0.35729 0.35915 0.36014 0.36681 0.37113 Eigenvalues --- 0.39490 0.40939 0.41640 0.42176 0.42468 Eigenvalues --- 0.42846 0.44098 0.45445 0.45766 0.46647 Eigenvalues --- 0.46858 0.47003 0.47045 0.47611 0.47819 Eigenvalues --- 0.48088 0.48616 0.49368 0.51324 0.51566 Eigenvalues --- 0.52840 0.53957 0.54343 0.56599 0.59698 Eigenvalues --- 0.63996 0.67930 1.26677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.02053609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13787827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.123638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963369 7.974694 6.690760 2 9 0 -2.005712 10.809884 2.800686 3 9 0 2.376889 9.376354 -0.045202 4 8 0 1.082207 8.429154 4.468246 5 7 0 1.113720 11.197466 5.094416 6 7 0 2.110734 10.925703 5.960560 7 7 0 2.709652 12.600589 4.564308 8 7 0 -0.487483 7.381421 6.489829 9 7 0 3.762018 4.214155 11.976209 10 6 0 3.041266 11.791825 5.602516 11 6 0 1.488441 12.192853 4.270749 12 6 0 -0.111225 10.433390 5.111897 13 6 0 -0.056024 9.193825 4.178893 14 6 0 -1.351082 8.339114 4.375553 15 6 0 -1.359630 7.114134 3.454088 16 6 0 -1.472869 7.892047 5.805470 17 6 0 -2.183143 7.278346 8.048181 18 6 0 -0.863337 7.033938 7.768628 19 6 0 2.979131 4.695362 11.264642 20 6 0 0.124099 6.441113 8.680366 21 6 0 -0.114178 6.366120 10.060067 22 6 0 0.815965 5.792560 10.910353 23 6 0 2.015205 5.286085 10.390445 24 6 0 2.268720 5.363284 9.014986 25 6 0 1.329029 5.936178 8.173044 26 6 0 0.063088 9.648904 2.729766 27 6 0 1.179776 9.297359 1.971191 28 6 0 1.290973 9.730398 0.659125 29 6 0 0.322976 10.513908 0.051135 30 6 0 -0.795757 10.871926 0.795770 31 6 0 -0.904812 10.438425 2.106545 32 1 0 3.992241 11.845000 6.115359 33 1 0 0.847717 12.585403 3.493345 34 1 0 0.913503 7.994711 5.326201 35 1 0 -2.211896 8.970706 4.138443 36 1 0 -2.733198 7.070683 8.954776 37 1 0 -1.027572 6.775039 10.479595 38 1 0 0.624886 5.741299 11.976809 39 1 0 3.197418 4.971988 8.613617 40 1 0 1.520195 5.990275 7.107168 41 1 0 1.956278 8.687231 2.415418 42 1 0 0.444787 10.833879 -0.977523 43 1 0 -1.585661 11.482754 0.372739 44 1 0 -0.939449 11.086302 4.831003 45 1 0 -0.257525 10.108583 6.143627 46 1 0 -0.475107 6.499505 3.636290 47 1 0 -2.250836 6.507572 3.634404 48 1 0 -1.360407 7.421566 2.405470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907962 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436656 3.891307 5.597117 2.838421 0.000000 6 N 5.915079 5.190698 6.208100 3.085065 1.348369 7 N 7.622590 5.343374 5.635070 4.478691 2.190152 8 N 2.553891 5.260148 7.408847 2.765587 4.367291 9 N 9.343899 12.687024 13.156034 9.017601 10.155747 10 C 7.197944 5.855463 6.178400 4.053645 2.080111 11 C 6.593021 4.035194 5.229670 3.790707 1.345227 12 C 4.083224 3.012064 5.822689 2.419819 1.443817 13 C 4.030932 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713299 3.808271 5.596806 2.953025 5.047944 16 C 1.735557 4.222135 7.159201 2.933439 4.256975 17 C 1.713547 6.327673 9.523570 4.980241 5.912152 18 C 2.541053 6.343755 8.777352 4.077290 5.328708 19 C 8.184603 11.570419 12.255079 7.983141 9.155808 20 C 3.980310 7.628427 9.477671 4.755233 6.038319 21 C 4.696555 8.719149 10.834362 6.079138 7.036145 22 C 6.070423 9.944953 11.632035 6.965863 7.945237 23 C 6.760362 10.211982 11.214448 6.769182 7.987805 24 C 6.292554 9.303426 9.909765 5.610724 7.123382 25 C 4.977690 7.983467 8.970641 4.472291 6.099629 26 C 5.258507 2.373359 3.623314 2.355569 3.015534 27 C 6.417899 3.622585 2.346308 2.645483 3.656406 28 C 7.586998 4.076726 1.341878 4.030659 4.674988 29 C 7.831494 3.615303 2.349865 4.943025 5.150457 30 C 6.916892 2.342547 3.606890 4.793846 4.714916 31 C 5.596665 1.353438 4.065411 3.682803 3.684832 32 H 7.980656 6.930654 6.830527 4.780093 3.122100 33 H 6.782807 3.431370 5.015743 4.275490 2.135545 34 H 4.110056 4.777576 5.736062 0.976365 3.217367 35 H 2.840964 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237658 10.603241 6.044147 6.836044 37 H 4.420604 8.729397 11.363474 6.582065 7.289934 38 H 6.768009 10.807953 12.681163 7.988256 8.796366 39 H 7.118211 9.743909 9.749198 5.797433 7.448702 40 H 4.920737 7.362502 7.959639 3.619928 5.597431 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865271 4.503374 2.593573 5.987103 6.119486 43 H 7.356763 2.554236 4.507039 5.763260 5.446309 44 H 4.151753 2.309873 6.139984 3.358440 2.072980 45 H 3.489187 3.837087 6.765937 2.724384 2.041280 46 H 4.206830 4.649769 5.473895 2.615516 5.169270 47 H 3.464313 4.389198 6.571548 3.936615 5.953736 48 H 4.608596 3.471789 4.877947 3.352109 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426374 6.416309 0.000000 9 N 9.162949 11.241709 7.628250 0.000000 10 C 1.320702 1.357182 5.717609 9.927967 0.000000 11 C 2.201903 1.320524 5.654950 11.322671 2.084632 12 C 2.428930 3.599160 3.369685 10.039904 3.467600 13 C 3.296753 4.404946 2.968398 10.008631 4.285967 14 C 4.602919 5.889428 2.476519 10.046346 5.720085 15 C 5.731831 6.920465 3.169827 10.357012 6.772327 16 C 4.697800 6.419060 1.303868 8.888698 5.968825 17 C 6.008223 8.025153 2.305287 7.756520 7.324426 18 C 5.221115 7.349933 1.377438 6.859215 6.524987 19 C 8.228277 10.366278 6.483145 1.162239 9.078729 20 C 5.608530 7.846411 2.461030 5.390396 6.827382 21 C 6.522728 8.777584 3.730522 4.829849 7.698367 22 C 7.247484 9.497768 4.874883 3.508082 8.313619 23 C 7.172050 9.376999 5.086127 2.591339 8.142587 24 C 6.347832 8.507734 4.248052 3.509883 7.319010 25 C 5.513756 7.703472 2.867344 4.832066 6.620270 26 C 4.032506 4.368329 4.425232 11.345276 4.659866 27 C 4.408316 4.469464 5.183499 11.515525 4.782680 28 C 5.495996 5.049861 6.532817 12.830097 5.634725 29 C 6.187646 5.515359 7.205977 13.918379 6.311894 30 C 5.926689 5.429369 6.685878 13.787728 6.218824 31 C 4.917763 4.876464 5.360281 12.567065 5.442889 32 H 2.099795 2.149816 6.334958 9.624571 1.081753 33 H 3.230629 2.148021 6.151674 12.269063 3.144841 34 H 3.229007 5.002074 1.921696 8.162675 4.361399 35 H 5.082052 6.130175 3.320911 10.942715 6.139864 36 H 6.876786 8.915194 3.348994 7.712110 8.177485 37 H 6.891926 9.104641 4.071563 5.633663 8.093792 38 H 8.079668 10.312191 5.833894 3.489092 9.114788 39 H 6.608049 8.650455 4.888184 3.492865 7.456627 40 H 5.101166 7.181727 2.519358 5.646940 6.183495 41 H 4.195551 4.527657 4.927264 10.708774 4.579662 42 H 7.135882 6.242016 8.279489 14.920588 7.138367 43 H 6.722900 6.104795 7.446188 14.699345 6.989603 44 H 3.256579 3.959815 4.084374 10.971971 4.115712 45 H 2.511941 4.184314 2.758650 9.215206 3.742743 46 H 5.628502 6.944576 2.986740 9.629658 6.651284 47 H 6.629794 7.911764 3.467921 10.535648 7.733248 48 H 6.080005 6.931684 4.176793 11.319265 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374608 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879781 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965390 2.519489 1.503118 2.479308 17 C 7.204297 4.782145 4.813012 3.912257 4.670206 18 C 6.661863 4.379516 4.266504 3.668015 4.343730 19 C 10.360939 8.962786 8.925031 8.915561 9.256352 20 C 7.374867 5.359816 5.279501 4.930516 5.474340 21 C 8.368715 6.405238 6.525910 6.142991 6.763848 22 C 9.246637 7.484588 7.592201 7.340616 7.878810 23 C 9.242922 7.673299 7.625208 7.538688 7.927441 24 C 8.352223 6.826727 6.592820 6.594155 6.866876 25 C 7.375588 5.627599 5.337029 5.232403 5.557429 26 C 3.298172 2.514032 1.523567 2.534569 2.995634 27 C 3.710408 3.580682 2.532167 3.620004 3.662518 28 C 4.375672 4.720967 3.806715 4.767385 4.656431 29 C 4.688529 5.079993 4.350247 5.121795 5.096049 30 C 4.363243 4.392021 3.848214 4.420222 4.637414 31 C 3.672800 3.108368 2.562049 3.123245 3.615749 32 H 3.129313 4.453988 5.212205 6.623388 7.622728 33 H 1.081194 2.858398 3.576244 4.862507 5.899890 34 H 4.366798 2.653892 1.922023 2.480058 3.073655 35 H 4.908383 2.738591 2.167765 1.093678 2.154428 36 H 8.123975 5.740231 5.872312 4.948581 5.669757 37 H 8.615845 6.560137 6.818597 6.309542 7.041519 38 H 10.087201 8.347730 8.555178 8.272376 8.857751 39 H 8.597790 7.282587 6.933655 7.070190 7.209453 40 H 6.820429 5.136526 4.617574 4.606843 4.785545 41 H 3.993809 3.820293 2.723205 3.860304 3.814278 42 H 5.520904 6.127853 5.434079 6.172877 6.060660 43 H 5.014861 5.072943 4.697425 5.095098 5.350761 44 H 2.726351 1.091399 2.187957 2.814945 4.224993 45 H 3.301552 1.091499 2.176595 2.730014 4.173126 46 H 6.055764 4.217260 2.780182 2.167488 1.092404 47 H 6.834437 4.708817 3.511356 2.171037 1.093014 48 H 5.861773 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608063 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228159 0.000000 21 C 4.719756 3.026625 2.501583 3.716314 1.402132 22 C 5.975486 4.403888 3.772467 2.451255 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157099 3.761962 2.484975 3.717585 1.401496 26 C 3.860785 6.241045 5.752081 10.290044 6.760421 27 C 4.869612 7.232941 6.550393 10.525411 7.367878 28 C 6.123987 8.525267 7.902972 11.860795 8.747645 29 C 6.573552 8.983442 8.548522 12.909430 9.544152 30 C 5.868155 8.211950 7.959614 12.727804 9.090935 31 C 4.526453 6.850056 6.606923 11.486450 7.762235 32 H 6.751984 7.919943 7.032514 8.868982 7.123467 33 H 5.723515 7.622171 7.212802 11.277798 8.073482 34 H 2.436187 4.184683 3.169494 7.100536 3.779848 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603661 2.938675 37 H 4.826327 2.738692 2.728249 4.582034 2.162193 38 H 6.863798 5.067708 4.646990 2.672758 3.406914 39 H 6.182558 5.881279 4.631995 2.674342 3.407062 40 H 3.777510 4.032287 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761660 6.903007 42 H 7.638113 10.050431 9.625273 13.927487 10.614804 43 H 6.513099 8.771912 8.660998 13.621291 9.867021 44 H 3.381920 5.137853 5.005705 9.878820 6.125889 45 H 2.550380 3.917342 3.530025 8.124267 4.475603 46 H 2.764063 4.794660 4.184801 8.566122 5.079879 47 H 2.689894 4.481083 4.392495 9.426409 5.577317 48 H 3.434239 5.704173 5.400073 10.234681 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033767 9.075253 9.029450 7.920565 6.709413 27 C 8.700367 9.608568 9.363338 8.141117 7.055693 28 C 10.083180 10.991808 10.722640 9.478823 8.417632 29 C 10.843153 11.851446 11.708762 10.519766 9.377269 30 C 10.324439 11.432514 11.452551 10.358169 9.126911 31 C 8.970356 10.102087 10.183129 9.140838 7.877988 32 H 7.901995 8.349414 8.074924 7.306915 6.800070 33 H 9.095414 10.057620 10.110047 9.201454 8.145148 34 H 5.110570 6.003477 5.847818 4.729499 3.537618 35 H 6.800730 8.070150 8.398355 7.541226 6.166403 36 H 2.928710 4.249051 5.271932 5.285642 4.289510 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253181 9.046731 8.670197 7.395982 6.411864 42 H 11.920642 12.917982 12.746565 11.537087 10.416441 43 H 11.053938 12.214230 12.317442 11.269100 10.005234 44 H 7.092552 8.250070 8.560367 7.781451 6.545151 45 H 5.418956 6.519364 6.815956 6.094627 4.903535 46 H 6.435292 7.421498 7.300182 6.144100 4.914712 47 H 6.773069 7.928173 8.083021 7.119441 5.808716 48 H 7.826871 8.928789 8.928318 7.816187 6.534857 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632347 5.619125 6.445066 7.211804 7.222868 33 H 3.133963 3.638468 4.047262 4.051574 3.593595 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295011 8.309026 9.596137 10.023514 9.207198 37 H 8.337175 9.144802 10.514343 11.160461 10.517351 38 H 10.054492 10.633243 12.018592 12.848761 12.383747 39 H 8.143542 8.179336 9.463136 10.596764 10.577025 40 H 5.888156 6.118084 7.457769 8.466652 8.308303 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736128 3.983712 4.921161 4.976796 4.043478 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321167 3.652284 4.735105 5.441113 5.223929 47 H 4.005068 4.724223 5.637667 5.959451 5.405800 48 H 2.663182 3.187432 3.925588 4.235475 3.849019 31 32 33 34 35 31 C 0.000000 32 H 6.483068 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432177 4.992607 4.943494 0.000000 35 H 2.826885 7.117660 4.779478 3.483024 0.000000 36 H 7.847481 8.722839 8.547650 5.226740 5.203740 37 H 9.140209 8.363586 9.278185 5.640287 6.814234 38 H 11.037440 9.107735 10.902320 7.027927 8.939597 39 H 9.436748 7.356041 9.471133 5.015998 8.079457 40 H 7.118492 6.432146 7.550341 2.749124 5.623594 41 H 3.368667 5.273160 4.193636 3.168536 4.519165 42 H 3.389583 7.994734 4.818594 6.929466 6.058257 43 H 2.135477 8.013857 4.107961 6.553552 4.569801 44 H 2.800647 5.152355 2.688977 3.638212 2.564080 45 H 4.101928 4.590910 3.792122 2.551068 3.022432 46 H 4.247335 7.394411 6.229643 2.649468 3.061933 47 H 4.426933 8.580168 6.823558 3.884172 2.514478 48 H 3.065675 7.872794 5.720533 3.745641 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306867 0.000000 38 H 4.709212 2.457822 0.000000 39 H 6.300248 4.958166 4.303582 0.000000 40 H 4.761542 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808563 10.093132 7.332198 5.429204 42 H 11.086559 12.243674 13.920543 11.572758 9.485738 43 H 9.717745 11.163448 13.134126 11.540364 9.228554 44 H 6.028949 7.106429 9.059732 8.294979 6.099202 45 H 4.822899 5.523233 7.340152 6.664991 4.587937 46 H 5.806162 6.871096 8.446841 6.371384 4.035783 47 H 5.371790 6.958775 8.857351 7.538836 5.152510 48 H 6.700827 8.106803 9.918428 8.081788 5.696703 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976521 4.522266 0.000000 45 H 4.562972 7.192362 6.079099 1.773114 0.000000 46 H 3.491176 6.396895 6.059445 4.762527 4.399947 47 H 4.892509 6.874095 5.986096 4.910840 4.820453 48 H 3.549986 5.132957 4.547086 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307194 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916196361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000017 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2396 2220. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2451 1407. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000066 -0.000000312 -0.000000313 2 9 0.000000180 0.000000414 0.000000210 3 9 0.000000423 0.000001055 0.000000277 4 8 0.000000174 0.000000279 -0.000000172 5 7 -0.000000002 0.000000123 0.000000608 6 7 -0.000000212 0.000000126 0.000000572 7 7 0.000000095 0.000000311 0.000000869 8 7 -0.000000117 -0.000000154 -0.000000316 9 7 -0.000000404 -0.000001071 -0.000000551 10 6 -0.000000104 -0.000000105 0.000000855 11 6 -0.000000182 0.000000063 0.000000796 12 6 0.000000067 0.000000035 0.000000254 13 6 0.000000033 0.000000375 0.000000017 14 6 0.000000100 0.000000016 -0.000000199 15 6 0.000000194 0.000000331 -0.000000354 16 6 -0.000000007 -0.000000152 -0.000000158 17 6 -0.000000159 -0.000000519 -0.000000474 18 6 -0.000000045 -0.000000491 -0.000000344 19 6 -0.000000279 -0.000001014 -0.000000447 20 6 -0.000000158 -0.000000583 -0.000000459 21 6 -0.000000308 -0.000000853 -0.000000481 22 6 -0.000000304 -0.000001005 -0.000000479 23 6 -0.000000296 -0.000000847 -0.000000444 24 6 -0.000000204 -0.000000569 -0.000000424 25 6 -0.000000192 -0.000000417 -0.000000390 26 6 0.000000200 0.000000433 0.000000158 27 6 0.000000216 0.000000664 0.000000244 28 6 0.000000275 0.000000906 0.000000335 29 6 0.000000419 0.000000973 0.000000331 30 6 0.000000249 0.000000826 0.000000389 31 6 0.000000150 0.000000576 0.000000271 32 1 -0.000000114 0.000000007 0.000000886 33 1 0.000000032 0.000000405 0.000000762 34 1 -0.000000045 -0.000000075 0.000000200 35 1 0.000000111 0.000000190 -0.000000103 36 1 -0.000000256 -0.000000734 -0.000000476 37 1 -0.000000351 -0.000000974 -0.000000417 38 1 -0.000000425 -0.000001195 -0.000000487 39 1 -0.000000139 -0.000000474 -0.000000423 40 1 -0.000000043 -0.000000266 -0.000000353 41 1 0.000000212 0.000000608 0.000000149 42 1 0.000000423 0.000001179 0.000000423 43 1 0.000000302 0.000000879 0.000000377 44 1 -0.000000024 0.000000086 0.000000398 45 1 -0.000000061 -0.000000138 0.000000215 46 1 0.000000189 0.000000323 -0.000000439 47 1 0.000000190 0.000000247 -0.000000576 48 1 0.000000263 0.000000518 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001195 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000041 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= 2.46D-11 DEPred=-1.12D-11 R=-2.19D+00 Trust test=-2.19D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00209 0.00313 0.00332 0.00399 0.00774 Eigenvalues --- 0.00959 0.00976 0.01154 0.01461 0.01656 Eigenvalues --- 0.01805 0.01902 0.02039 0.02075 0.02078 Eigenvalues --- 0.02139 0.02153 0.02174 0.02184 0.02194 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02263 0.02268 0.02290 0.02295 0.02422 Eigenvalues --- 0.02456 0.02504 0.03161 0.04622 0.04742 Eigenvalues --- 0.04913 0.05036 0.05499 0.05557 0.05596 Eigenvalues --- 0.05700 0.05932 0.06082 0.06666 0.07359 Eigenvalues --- 0.07543 0.08485 0.08843 0.09799 0.12744 Eigenvalues --- 0.15089 0.15364 0.15774 0.15913 0.15947 Eigenvalues --- 0.15969 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16038 0.16054 0.16156 0.17035 0.18581 Eigenvalues --- 0.19224 0.19548 0.20937 0.21775 0.22122 Eigenvalues --- 0.22235 0.22819 0.23009 0.23476 0.23846 Eigenvalues --- 0.24100 0.24516 0.24755 0.24916 0.25025 Eigenvalues --- 0.25067 0.25342 0.25740 0.25999 0.26914 Eigenvalues --- 0.27261 0.28622 0.29481 0.30419 0.30896 Eigenvalues --- 0.32843 0.33648 0.34454 0.34502 0.34533 Eigenvalues --- 0.34653 0.34718 0.34804 0.34889 0.35353 Eigenvalues --- 0.35420 0.35461 0.35480 0.35502 0.35509 Eigenvalues --- 0.35728 0.35916 0.36014 0.36708 0.37089 Eigenvalues --- 0.39477 0.40887 0.41652 0.42193 0.42477 Eigenvalues --- 0.42913 0.44122 0.45487 0.45870 0.46627 Eigenvalues --- 0.46882 0.46977 0.47057 0.47610 0.47847 Eigenvalues --- 0.48089 0.48634 0.49489 0.51471 0.51661 Eigenvalues --- 0.52773 0.53946 0.54334 0.56592 0.59726 Eigenvalues --- 0.64074 0.67966 1.26658 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.81465229D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08782027D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 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D102 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.097346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974693 6.690762 2 9 0 -2.005713 10.809889 2.800684 3 9 0 2.376881 9.376343 -0.045206 4 8 0 1.082203 8.429158 4.468246 5 7 0 1.113725 11.197464 5.094418 6 7 0 2.110725 10.925705 5.960579 7 7 0 2.709678 12.600562 4.564307 8 7 0 -0.487485 7.381428 6.489831 9 7 0 3.762027 4.214167 11.976207 10 6 0 3.041270 11.791813 5.602533 11 6 0 1.488466 12.192832 4.270738 12 6 0 -0.111225 10.433395 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351087 8.339120 4.375555 15 6 0 -1.359639 7.114140 3.454090 16 6 0 -1.472872 7.892053 5.805473 17 6 0 -2.183145 7.278344 8.048181 18 6 0 -0.863338 7.033940 7.768628 19 6 0 2.979138 4.695371 11.264640 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114191 6.366091 10.060063 22 6 0 0.815954 5.792533 10.910347 23 6 0 2.015210 5.286091 10.390443 24 6 0 2.268737 5.363322 9.014989 25 6 0 1.329045 5.936213 8.173048 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297355 1.971189 28 6 0 1.290967 9.730391 0.659123 29 6 0 0.322972 10.513903 0.051132 30 6 0 -0.795761 10.871924 0.795767 31 6 0 -0.904815 10.438426 2.106542 32 1 0 3.992238 11.844988 6.115388 33 1 0 0.847756 12.585375 3.493319 34 1 0 0.913497 7.994715 5.326202 35 1 0 -2.211900 8.970714 4.138447 36 1 0 -2.733201 7.070679 8.954776 37 1 0 -1.027598 6.774982 10.479589 38 1 0 0.624865 5.741247 11.976801 39 1 0 3.197448 4.972052 8.613622 40 1 0 1.520221 5.990333 7.107175 41 1 0 1.956271 8.687226 2.415416 42 1 0 0.444782 10.833871 -0.977527 43 1 0 -1.585663 11.482754 0.372735 44 1 0 -0.939445 11.086312 4.830999 45 1 0 -0.257530 10.108590 6.143624 46 1 0 -0.475116 6.499510 3.636289 47 1 0 -2.250845 6.507580 3.634409 48 1 0 -1.360419 7.421572 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436661 3.891314 5.597122 2.838415 0.000000 6 N 5.915074 5.190705 6.208125 3.085071 1.348369 7 N 7.622596 5.343387 5.635064 4.478673 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367285 9 N 9.343900 12.687025 13.156027 9.017598 10.155735 10 C 7.197942 5.855474 6.178419 4.053640 2.080111 11 C 6.593032 4.035205 5.229652 3.790686 1.345227 12 C 4.083232 3.012064 5.822690 2.419818 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875091 2.436718 3.842159 15 C 3.713295 3.808269 5.596804 2.953028 5.047944 16 C 1.735557 4.222137 7.159200 2.933438 4.256973 17 C 1.713547 6.327679 9.523568 4.980241 5.912155 18 C 2.541054 6.343759 8.777350 4.077289 5.328707 19 C 8.184604 11.570420 12.255073 7.983138 9.155797 20 C 3.980310 7.628430 9.477668 4.755232 6.038314 21 C 4.696554 8.719162 10.834367 6.079146 7.036162 22 C 6.070422 9.944964 11.632039 6.965870 7.945249 23 C 6.760363 10.211984 11.214443 6.769179 7.987796 24 C 6.292556 9.303419 9.909751 5.610712 7.123352 25 C 4.977692 7.983459 8.970627 4.472277 6.099597 26 C 5.258509 2.373359 3.623314 2.355569 3.015539 27 C 6.417899 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341879 4.030659 4.674993 29 C 7.831496 3.615303 2.349865 4.943025 5.150464 30 C 6.916896 2.342547 3.606890 4.793846 4.714924 31 C 5.596669 1.353438 4.065411 3.682803 3.684839 32 H 7.980649 6.930665 6.830557 4.780092 3.122100 33 H 6.782826 3.431382 5.015702 4.275463 2.135545 34 H 4.110054 4.777576 5.736062 0.976365 3.217361 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237664 10.603239 6.044147 6.836048 37 H 4.420603 8.729419 11.363488 6.582081 7.289971 38 H 6.768008 10.807969 12.681172 7.988267 8.796390 39 H 7.118213 9.743895 9.749175 5.797412 7.448655 40 H 4.920741 7.362486 7.959615 3.619899 5.597378 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865273 4.503374 2.593573 5.987103 6.119493 43 H 7.356768 2.554236 4.507039 5.763260 5.446317 44 H 4.151767 2.309873 6.139982 3.358440 2.072981 45 H 3.489192 3.837084 6.765938 2.724384 2.041279 46 H 4.206827 4.649767 5.473889 2.615519 5.169268 47 H 3.464305 4.389197 6.571546 3.936617 5.953736 48 H 4.608591 3.471784 4.877947 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426364 6.416295 0.000000 9 N 9.162932 11.241678 7.628251 0.000000 10 C 1.320702 1.357182 5.717595 9.927936 0.000000 11 C 2.201903 1.320524 5.654941 11.322650 2.084632 12 C 2.428929 3.599160 3.369686 10.039903 3.467600 13 C 3.296759 4.404940 2.968398 10.008630 4.285968 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731836 6.920458 3.169829 10.357016 6.772328 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008215 8.025154 2.305287 7.756522 7.324418 18 C 5.221104 7.349925 1.377438 6.859216 6.524974 19 C 8.228260 10.366249 6.483145 1.162239 9.078700 20 C 5.608517 7.846397 2.461030 5.390397 6.827364 21 C 6.522736 8.777596 3.730525 4.829849 7.698373 22 C 7.247488 9.497772 4.874885 3.508082 8.313620 23 C 7.172033 9.376974 5.086128 2.591339 8.142560 24 C 6.347794 8.507681 4.248051 3.509883 7.318958 25 C 5.513717 7.703422 2.867341 4.832066 6.620220 26 C 4.032521 4.368328 4.425232 11.345275 4.659877 27 C 4.408337 4.469458 5.183497 11.515521 4.782694 28 C 5.496019 5.049860 6.532815 12.830092 5.634743 29 C 6.187666 5.515366 7.205976 13.918376 6.311914 30 C 5.926705 5.429381 6.685878 13.787726 6.218842 31 C 4.917776 4.876473 5.360282 12.567064 5.442903 32 H 2.099795 2.149816 6.334942 9.624532 1.081753 33 H 3.230629 2.148021 6.151667 12.269045 3.144841 34 H 3.229007 5.002056 1.921693 8.162673 4.361390 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876776 8.915198 3.348994 7.712113 8.177477 37 H 6.891953 9.104679 4.071568 5.633662 8.093821 38 H 8.079685 10.312212 5.833897 3.489092 9.114803 39 H 6.607995 8.650378 4.888181 3.492866 7.456553 40 H 5.101105 7.181651 2.519353 5.646940 6.183421 41 H 4.195572 4.527643 4.927261 10.708768 4.579672 42 H 7.135904 6.242024 8.279488 14.920584 7.138389 43 H 6.722915 6.104811 7.446189 14.699344 6.989622 44 H 3.256576 3.959820 4.084380 10.971974 4.115712 45 H 2.511934 4.184314 2.758650 9.215209 3.742739 46 H 5.628508 6.944564 2.986744 9.629663 6.651282 47 H 6.629796 7.911759 3.467922 10.535652 7.733247 48 H 6.080014 6.931680 4.176794 11.319269 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204304 4.782152 4.813014 3.912256 4.670203 18 C 6.661860 4.379521 4.266506 3.668016 4.343729 19 C 10.360921 8.962786 8.925031 8.915562 9.256355 20 C 7.374860 5.359819 5.279502 4.930517 5.474340 21 C 8.368733 6.405259 6.525921 6.142995 6.763845 22 C 9.246648 7.484605 7.592210 7.340619 7.878808 23 C 9.242906 7.673300 7.625208 7.538688 7.927444 24 C 8.352182 6.826713 6.592810 6.594153 6.866883 25 C 7.375548 5.627582 5.337018 5.232401 5.557436 26 C 3.298164 2.514032 1.523566 2.534569 2.995632 27 C 3.710392 3.580683 2.532167 3.620003 3.662516 28 C 4.375659 4.720968 3.806714 4.767384 4.656428 29 C 4.688524 5.079993 4.350247 5.121795 5.096047 30 C 4.363246 4.392022 3.848214 4.420223 4.637411 31 C 3.672802 3.108368 2.562049 3.123246 3.615747 32 H 3.129314 4.453988 5.212209 6.623387 7.622730 33 H 1.081194 2.858400 3.576230 4.862503 5.899876 34 H 4.366780 2.653892 1.922023 2.480058 3.073656 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123984 5.740239 5.872315 4.948580 5.669753 37 H 8.615886 6.560173 6.818617 6.309548 7.041513 38 H 10.087227 8.347755 8.555192 8.272380 8.857747 39 H 8.597728 7.282560 6.933638 7.070186 7.209463 40 H 6.820364 5.136493 4.617552 4.606838 4.785558 41 H 3.993787 3.820294 2.723204 3.860303 3.814276 42 H 5.520900 6.127853 5.434079 6.172877 6.060657 43 H 5.014869 5.072943 4.697425 5.095098 5.350759 44 H 2.726359 1.091399 2.187958 2.814950 4.224996 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055749 4.217260 2.780182 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716314 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550392 10.525408 7.367876 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959616 12.727803 9.090936 31 C 4.526454 6.850060 6.606925 11.486449 7.762237 32 H 6.751975 7.919930 7.032497 8.868945 7.123444 33 H 5.723516 7.622185 7.212804 11.277782 8.073479 34 H 2.436185 4.184681 3.169492 7.100535 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761655 6.903004 42 H 7.638113 10.050432 9.625273 13.927484 10.614803 43 H 6.513101 8.771917 8.661001 13.621291 9.867023 44 H 3.381927 5.137867 5.005715 9.878824 6.125896 45 H 2.550380 3.917349 3.530031 8.124270 4.475609 46 H 2.764064 4.794658 4.184801 8.566127 5.079881 47 H 2.689893 4.481076 4.392493 9.426412 5.577317 48 H 3.434239 5.704170 5.400073 10.234685 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033777 9.075261 9.029449 7.920554 6.709402 27 C 8.700375 9.608573 9.363335 8.141104 7.055679 28 C 10.083187 10.991814 10.722636 9.478810 8.417619 29 C 10.843162 11.851452 11.708760 10.519754 9.377257 30 C 10.324449 11.432523 11.452550 10.358159 9.126901 31 C 8.970367 10.102096 10.183129 9.140829 7.877978 32 H 7.901995 8.349409 8.074891 7.306855 6.800014 33 H 9.095436 10.057634 10.110035 9.201417 8.145112 34 H 5.110577 6.003482 5.847816 4.729488 3.537604 35 H 6.800734 8.070153 8.398355 7.541224 6.166400 36 H 2.928706 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253187 9.046735 8.670193 7.395967 6.411849 42 H 11.920650 12.917988 12.746563 11.537075 10.416429 43 H 11.053949 12.214240 12.317443 11.269091 10.005225 44 H 7.092576 8.250091 8.560372 7.781441 6.545140 45 H 5.418979 6.519384 6.815960 6.094615 4.903520 46 H 6.435289 7.421497 7.300186 6.144109 4.914721 47 H 6.773060 7.928167 8.083023 7.119452 5.808727 48 H 7.826869 8.928789 8.928321 7.816194 6.534863 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632362 5.619146 6.445093 7.211831 7.222891 33 H 3.133942 3.638432 4.047226 4.051549 3.593584 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295013 8.309025 9.596137 10.023515 9.207202 37 H 8.337194 9.144818 10.514359 11.160479 10.517371 38 H 10.054505 10.633254 12.018602 12.848773 12.383761 39 H 8.143524 8.179315 9.463114 10.596743 10.577007 40 H 5.888134 6.118059 7.457746 8.466631 8.308283 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652279 4.735099 5.441107 5.223924 47 H 4.005067 4.724221 5.637665 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483085 0.000000 33 H 3.099039 4.160671 0.000000 34 H 4.432176 4.992600 4.943474 0.000000 35 H 2.826886 7.117660 4.779483 3.483022 0.000000 36 H 7.847485 8.722825 8.547668 5.226739 5.203740 37 H 9.140230 8.363610 9.278231 5.640301 6.814241 38 H 11.037455 9.107745 10.902349 7.027937 8.939602 39 H 9.436731 7.355958 9.471074 5.015980 8.079452 40 H 7.118473 6.432068 7.550280 2.749096 5.623588 41 H 3.368667 5.273179 4.193596 3.168536 4.519165 42 H 3.389583 7.994764 4.818570 6.929466 6.058259 43 H 2.135477 8.013879 4.107962 6.553552 4.569803 44 H 2.800646 5.152354 2.688990 3.638212 2.564083 45 H 4.101926 4.590904 3.792128 2.551068 3.022426 46 H 4.247331 7.394412 6.229621 2.649471 3.061933 47 H 4.426932 8.580168 6.823550 3.884173 2.514479 48 H 3.065671 7.872803 5.720516 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306853 0.000000 38 H 4.709207 2.457821 0.000000 39 H 6.300255 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808577 10.093141 7.332175 5.429177 42 H 11.086560 12.243692 13.920555 11.572737 9.485718 43 H 9.717750 11.163469 13.134141 11.540347 9.228536 44 H 6.028963 7.106469 9.059761 8.294957 6.099175 45 H 4.822906 5.523272 7.340181 6.664967 4.587905 46 H 5.806159 6.871090 8.446838 6.371398 4.035800 47 H 5.371783 6.958759 8.857340 7.538853 5.152532 48 H 6.700823 8.106800 9.918426 8.081796 5.696713 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079097 1.773114 0.000000 46 H 3.491171 6.396890 6.059440 4.762529 4.399948 47 H 4.892507 6.874093 5.986096 4.910844 4.820451 48 H 3.549988 5.132954 4.547082 4.414829 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918759170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000017 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1110 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3287. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 2858 2397. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000115 -0.000000311 -0.000000310 2 9 0.000000138 0.000000408 0.000000242 3 9 0.000000371 0.000001071 0.000000316 4 8 0.000000057 0.000000174 -0.000000029 5 7 -0.000000052 0.000000047 0.000000389 6 7 -0.000000077 0.000000018 0.000000756 7 7 -0.000000237 0.000000242 0.000000849 8 7 -0.000000078 -0.000000202 -0.000000283 9 7 -0.000000400 -0.000001072 -0.000000542 10 6 -0.000000053 -0.000000094 0.000000740 11 6 0.000000012 0.000000384 0.000000851 12 6 0.000000053 0.000000005 0.000000276 13 6 0.000000154 0.000000241 0.000000167 14 6 0.000000118 0.000000111 -0.000000163 15 6 0.000000182 0.000000317 -0.000000363 16 6 0.000000015 -0.000000131 -0.000000281 17 6 -0.000000143 -0.000000526 -0.000000471 18 6 -0.000000153 -0.000000484 -0.000000251 19 6 -0.000000282 -0.000001027 -0.000000470 20 6 -0.000000212 -0.000000571 -0.000000389 21 6 -0.000000287 -0.000000830 -0.000000473 22 6 -0.000000316 -0.000000979 -0.000000491 23 6 -0.000000325 -0.000000826 -0.000000432 24 6 -0.000000244 -0.000000562 -0.000000494 25 6 -0.000000093 -0.000000516 -0.000000374 26 6 0.000000193 0.000000509 0.000000170 27 6 0.000000273 0.000000632 0.000000209 28 6 0.000000345 0.000000895 0.000000258 29 6 0.000000366 0.000000999 0.000000350 30 6 0.000000287 0.000000808 0.000000371 31 6 0.000000151 0.000000612 0.000000202 32 1 -0.000000128 -0.000000012 0.000000890 33 1 0.000000066 0.000000358 0.000000811 34 1 0.000000027 0.000000033 -0.000000016 35 1 0.000000076 0.000000186 -0.000000125 36 1 -0.000000204 -0.000000749 -0.000000477 37 1 -0.000000336 -0.000000933 -0.000000421 38 1 -0.000000416 -0.000001178 -0.000000473 39 1 -0.000000131 -0.000000502 -0.000000419 40 1 -0.000000059 -0.000000263 -0.000000382 41 1 0.000000215 0.000000610 0.000000163 42 1 0.000000433 0.000001169 0.000000433 43 1 0.000000299 0.000000869 0.000000401 44 1 -0.000000029 0.000000084 0.000000333 45 1 -0.000000138 -0.000000110 0.000000285 46 1 0.000000206 0.000000323 -0.000000429 47 1 0.000000197 0.000000261 -0.000000566 48 1 0.000000271 0.000000512 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001178 RMS 0.000000451 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 0.000000027 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= -4.55D-12 DEPred=-1.10D-11 R= 4.14D-01 Trust test= 4.14D-01 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 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 --- 0.00216 0.00303 0.00330 0.00410 0.00780 Eigenvalues --- 0.00960 0.00976 0.01145 0.01456 0.01656 Eigenvalues --- 0.01805 0.01902 0.02037 0.02074 0.02078 Eigenvalues --- 0.02139 0.02153 0.02175 0.02184 0.02194 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02263 0.02268 0.02289 0.02295 0.02422 Eigenvalues --- 0.02458 0.02503 0.03165 0.04627 0.04738 Eigenvalues --- 0.04906 0.05036 0.05496 0.05564 0.05595 Eigenvalues --- 0.05790 0.05965 0.06079 0.06671 0.07394 Eigenvalues --- 0.07531 0.08487 0.08830 0.09802 0.12735 Eigenvalues --- 0.15096 0.15360 0.15811 0.15912 0.15942 Eigenvalues --- 0.15969 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16160 0.17028 0.18612 Eigenvalues --- 0.19114 0.19554 0.20925 0.21773 0.22135 Eigenvalues --- 0.22278 0.22861 0.23013 0.23477 0.23845 Eigenvalues --- 0.24103 0.24512 0.24751 0.24918 0.25027 Eigenvalues --- 0.25068 0.25338 0.25734 0.25985 0.26919 Eigenvalues --- 0.27260 0.28626 0.29484 0.30400 0.30905 Eigenvalues --- 0.32839 0.33634 0.34454 0.34513 0.34532 Eigenvalues --- 0.34655 0.34724 0.34808 0.34906 0.35355 Eigenvalues --- 0.35420 0.35461 0.35479 0.35501 0.35509 Eigenvalues --- 0.35730 0.35914 0.36014 0.36739 0.37114 Eigenvalues --- 0.39509 0.40880 0.41638 0.42230 0.42477 Eigenvalues --- 0.42880 0.44073 0.45469 0.45847 0.46634 Eigenvalues --- 0.46870 0.46976 0.47061 0.47602 0.47877 Eigenvalues --- 0.48087 0.48614 0.49422 0.51332 0.51510 Eigenvalues --- 0.52821 0.53939 0.54363 0.56602 0.59748 Eigenvalues --- 0.64086 0.68013 1.26689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.15398507D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15817172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 -0.00000 0.00000 0.00000 0.00000 2.14049 A68 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11195 0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57247 0.00000 0.00000 0.00001 0.00001 -1.57246 D15 2.56491 0.00000 0.00000 0.00001 0.00001 2.56493 D16 0.52384 0.00000 0.00000 0.00001 0.00001 0.52385 D17 1.52623 0.00000 0.00000 0.00001 0.00001 1.52624 D18 -0.61957 0.00000 0.00000 0.00001 0.00001 -0.61956 D19 -2.66065 0.00000 0.00000 0.00001 0.00001 -2.66063 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 0.00000 0.00000 -0.00000 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0.00000 3.14116 D85 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 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3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 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 0.000012 0.000004 NO Predicted change in Energy=-4.047047D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963370 7.974695 6.690762 2 9 0 -2.005712 10.809885 2.800685 3 9 0 2.376885 9.376349 -0.045204 4 8 0 1.082205 8.429156 4.468246 5 7 0 1.113722 11.197466 5.094416 6 7 0 2.110731 10.925705 5.960567 7 7 0 2.709662 12.600579 4.564306 8 7 0 -0.487484 7.381424 6.489830 9 7 0 3.762021 4.214158 11.976208 10 6 0 3.041268 11.791821 5.602521 11 6 0 1.488450 12.192845 4.270745 12 6 0 -0.111225 10.433392 5.111896 13 6 0 -0.056025 9.193827 4.178893 14 6 0 -1.351084 8.339116 4.375554 15 6 0 -1.359633 7.114136 3.454090 16 6 0 -1.472870 7.892050 5.805472 17 6 0 -2.183144 7.278346 8.048182 18 6 0 -0.863338 7.033939 7.768628 19 6 0 2.979133 4.695364 11.264641 20 6 0 0.124099 6.441114 8.680366 21 6 0 -0.114183 6.366107 10.060066 22 6 0 0.815960 5.792548 10.910350 23 6 0 2.015207 5.286086 10.390444 24 6 0 2.268727 5.363300 9.014987 25 6 0 1.329036 5.936193 8.173046 26 6 0 0.063086 9.648904 2.729765 27 6 0 1.179774 9.297357 1.971191 28 6 0 1.290970 9.730395 0.659124 29 6 0 0.322974 10.513905 0.051134 30 6 0 -0.795759 10.871925 0.795769 31 6 0 -0.904813 10.438425 2.106544 32 1 0 3.992241 11.844996 6.115368 33 1 0 0.847731 12.585393 3.493335 34 1 0 0.913501 7.994713 5.326202 35 1 0 -2.211897 8.970710 4.138444 36 1 0 -2.733199 7.070682 8.954777 37 1 0 -1.027584 6.775015 10.479592 38 1 0 0.624876 5.741275 11.976805 39 1 0 3.197430 4.972014 8.613619 40 1 0 1.520206 5.990300 7.107171 41 1 0 1.956276 8.687229 2.415418 42 1 0 0.444785 10.833875 -0.977525 43 1 0 -1.585662 11.482753 0.372737 44 1 0 -0.939447 11.086306 4.831001 45 1 0 -0.257527 10.108587 6.143626 46 1 0 -0.475110 6.499507 3.636290 47 1 0 -2.250838 6.507575 3.634407 48 1 0 -1.360411 7.421568 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907964 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436658 3.891310 5.597119 2.838419 0.000000 6 N 5.915077 5.190701 6.208110 3.085068 1.348369 7 N 7.622592 5.343379 5.635067 4.478684 2.190152 8 N 2.553890 5.260148 7.408846 2.765586 4.367289 9 N 9.343900 12.687024 13.156031 9.017600 10.155744 10 C 7.197943 5.855467 6.178407 4.053643 2.080111 11 C 6.593025 4.035198 5.229663 3.790699 1.345227 12 C 4.083227 3.012064 5.822689 2.419819 1.443817 13 C 4.030933 2.883120 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713298 3.808270 5.596805 2.953026 5.047944 16 C 1.735557 4.222135 7.159201 2.933439 4.256974 17 C 1.713547 6.327675 9.523569 4.980241 5.912153 18 C 2.541054 6.343757 8.777352 4.077289 5.328708 19 C 8.184603 11.570420 12.255077 7.983140 9.155805 20 C 3.980310 7.628428 9.477670 4.755232 6.038318 21 C 4.696555 8.719154 10.834364 6.079141 7.036153 22 C 6.070422 9.944958 11.632037 6.965866 7.945244 23 C 6.760362 10.211983 11.214446 6.769181 7.987803 24 C 6.292555 9.303423 9.909759 5.610718 7.123371 25 C 4.977691 7.983463 8.970635 4.472285 6.099616 26 C 5.258508 2.373359 3.623314 2.355569 3.015536 27 C 6.417899 3.622585 2.346308 2.645483 3.656408 28 C 7.586998 4.076726 1.341878 4.030659 4.674990 29 C 7.831495 3.615303 2.349865 4.943025 5.150460 30 C 6.916894 2.342547 3.606890 4.793846 4.714919 31 C 5.596667 1.353438 4.065411 3.682804 3.684835 32 H 7.980653 6.930658 6.830537 4.780092 3.122100 33 H 6.782814 3.431374 5.015728 4.275480 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217365 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237660 10.603240 6.044147 6.836046 37 H 4.420604 8.729407 11.363480 6.582072 7.289951 38 H 6.768008 10.807960 12.681167 7.988261 8.796378 39 H 7.118211 9.743903 9.749188 5.797424 7.448683 40 H 4.920739 7.362494 7.959629 3.619915 5.597409 41 H 6.556614 4.511258 2.589683 2.246042 3.766726 42 H 8.865272 4.503374 2.593573 5.987103 6.119489 43 H 7.356765 2.554236 4.507039 5.763260 5.446312 44 H 4.151758 2.309873 6.139983 3.358440 2.072981 45 H 3.489189 3.837086 6.765938 2.724384 2.041280 46 H 4.206830 4.649768 5.473892 2.615516 5.169269 47 H 3.464311 4.389198 6.571547 3.936615 5.953736 48 H 4.608594 3.471787 4.877946 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426371 6.416304 0.000000 9 N 9.162945 11.241700 7.628250 0.000000 10 C 1.320702 1.357182 5.717604 9.927958 0.000000 11 C 2.201904 1.320524 5.654947 11.322665 2.084632 12 C 2.428930 3.599160 3.369686 10.039904 3.467600 13 C 3.296755 4.404944 2.968398 10.008631 4.285967 14 C 4.602919 5.889426 2.476518 10.046346 5.720084 15 C 5.731833 6.920462 3.169828 10.357012 6.772327 16 C 4.697798 6.419058 1.303868 8.888698 5.968822 17 C 6.008221 8.025154 2.305287 7.756521 7.324424 18 C 5.221112 7.349931 1.377438 6.859215 6.524983 19 C 8.228273 10.366269 6.483145 1.162239 9.078720 20 C 5.608526 7.846407 2.461030 5.390396 6.827376 21 C 6.522734 8.777591 3.730523 4.829850 7.698372 22 C 7.247488 9.497772 4.874884 3.508082 8.313623 23 C 7.172045 9.376991 5.086127 2.591339 8.142579 24 C 6.347818 8.507714 4.248051 3.509883 7.318991 25 C 5.513741 7.703452 2.867342 4.832066 6.620250 26 C 4.032512 4.368328 4.425232 11.345276 4.659870 27 C 4.408324 4.469461 5.183498 11.515523 4.782685 28 C 5.496005 5.049860 6.532817 12.830095 5.634731 29 C 6.187654 5.515361 7.205976 13.918378 6.311901 30 C 5.926695 5.429373 6.685878 13.787727 6.218830 31 C 4.917768 4.876467 5.360281 12.567064 5.442894 32 H 2.099795 2.149816 6.334953 9.624559 1.081753 33 H 3.230629 2.148021 6.151672 12.269058 3.144841 34 H 3.229008 5.002068 1.921695 8.162674 4.361395 35 H 5.082052 6.130176 3.320910 10.942715 6.139864 36 H 6.876783 8.915196 3.348994 7.712111 8.177483 37 H 6.891940 9.104659 4.071565 5.633663 8.093807 38 H 8.079678 10.312203 5.833895 3.489092 9.114798 39 H 6.608028 8.650425 4.888182 3.492866 7.456598 40 H 5.101141 7.181696 2.519356 5.646940 6.183465 41 H 4.195559 4.527651 4.927263 10.708771 4.579665 42 H 7.135890 6.242019 8.279488 14.920586 7.138375 43 H 6.722906 6.104801 7.446188 14.699344 6.989610 44 H 3.256578 3.959817 4.084377 10.971973 4.115712 45 H 2.511939 4.184314 2.758651 9.215209 3.742742 46 H 5.628504 6.944571 2.986741 9.629658 6.651282 47 H 6.629795 7.911762 3.467921 10.535648 7.733247 48 H 6.080008 6.931682 4.176793 11.319266 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879778 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965391 2.519490 1.503118 2.479308 17 C 7.204300 4.782148 4.813013 3.912257 4.670205 18 C 6.661862 4.379518 4.266505 3.668016 4.343729 19 C 10.360934 8.962787 8.925031 8.915561 9.256352 20 C 7.374865 5.359818 5.279501 4.930516 5.474339 21 C 8.368724 6.405247 6.525915 6.142993 6.763846 22 C 9.246644 7.484596 7.592205 7.340617 7.878808 23 C 9.242917 7.673300 7.625208 7.538688 7.927441 24 C 8.352207 6.826721 6.592815 6.594153 6.866877 25 C 7.375573 5.627592 5.337024 5.232402 5.557431 26 C 3.298169 2.514032 1.523567 2.534569 2.995633 27 C 3.710402 3.580682 2.532167 3.620004 3.662517 28 C 4.375667 4.720968 3.806714 4.767384 4.656430 29 C 4.688528 5.079993 4.350247 5.121795 5.096048 30 C 4.363244 4.392022 3.848214 4.420222 4.637413 31 C 3.672801 3.108368 2.562049 3.123245 3.615748 32 H 3.129313 4.453988 5.212206 6.623388 7.622728 33 H 1.081193 2.858398 3.576239 4.862505 5.899885 34 H 4.366792 2.653892 1.922023 2.480058 3.073655 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123979 5.740235 5.872313 4.948580 5.669755 37 H 8.615864 6.560153 6.818606 6.309545 7.041516 38 H 10.087214 8.347741 8.555184 8.272377 8.857748 39 H 8.597766 7.282576 6.933648 7.070188 7.209456 40 H 6.820403 5.136512 4.617564 4.606840 4.785549 41 H 3.993801 3.820293 2.723204 3.860303 3.814277 42 H 5.520903 6.127853 5.434079 6.172877 6.060659 43 H 5.014864 5.072943 4.697425 5.095098 5.350760 44 H 2.726353 1.091399 2.187957 2.814947 4.224994 45 H 3.301553 1.091499 2.176595 2.730013 4.173125 46 H 6.055758 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752082 10.290043 6.760421 27 C 4.869612 7.232941 6.550393 10.525410 7.367877 28 C 6.123987 8.525267 7.902972 11.860793 8.747644 29 C 6.573552 8.983443 8.548522 12.909429 9.544152 30 C 5.868156 8.211951 7.959615 12.727804 9.090935 31 C 4.526453 6.850058 6.606924 11.486450 7.762236 32 H 6.751981 7.919939 7.032509 8.868971 7.123460 33 H 5.723515 7.622176 7.212803 11.277793 8.073481 34 H 2.436186 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738689 2.728249 4.582033 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777509 4.032289 2.684769 4.592372 2.151113 41 H 4.887107 7.130762 6.272197 9.761658 6.903005 42 H 7.638113 10.050431 9.625273 13.927486 10.614803 43 H 6.513100 8.771914 8.660999 13.621291 9.867022 44 H 3.381923 5.137858 5.005709 9.878823 6.125892 45 H 2.550381 3.917345 3.530028 8.124269 4.475606 46 H 2.764064 4.794659 4.184801 8.566123 5.079878 47 H 2.689894 4.481080 4.392494 9.426409 5.577316 48 H 3.434239 5.704172 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033771 9.075256 9.029449 7.920560 6.709408 27 C 8.700371 9.608570 9.363337 8.141112 7.055687 28 C 10.083183 10.991811 10.722639 9.478817 8.417626 29 C 10.843157 11.851449 11.708761 10.519761 9.377264 30 C 10.324443 11.432518 11.452550 10.358165 9.126906 31 C 8.970361 10.102091 10.183129 9.140834 7.877983 32 H 7.901998 8.349416 8.074914 7.306893 6.800049 33 H 9.095424 10.057627 10.110044 9.201440 8.145134 34 H 5.110573 6.003479 5.847817 4.729494 3.537612 35 H 6.800732 8.070151 8.398355 7.541225 6.166402 36 H 2.928708 4.249050 5.271933 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253184 9.046733 8.670196 7.395975 6.411857 42 H 11.920646 12.917985 12.746564 11.537082 10.416436 43 H 11.053942 12.214234 12.317443 11.269096 10.005229 44 H 7.092563 8.250080 8.560370 7.781447 6.545147 45 H 5.418967 6.519373 6.815959 6.094623 4.903529 46 H 6.435290 7.421496 7.300182 6.144102 4.914714 47 H 6.773064 7.928169 8.083020 7.119444 5.808719 48 H 7.826870 8.928788 8.928318 7.816189 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632352 5.619132 6.445076 7.211814 7.222877 33 H 3.133955 3.638455 4.047249 4.051565 3.593591 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295012 8.309026 9.596137 10.023514 9.207200 37 H 8.337183 9.144809 10.514350 11.160469 10.517360 38 H 10.054498 10.633248 12.018596 12.848766 12.383753 39 H 8.143534 8.179327 9.463126 10.596755 10.577017 40 H 5.888146 6.118073 7.457759 8.466642 8.308294 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976795 4.043477 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321165 3.652281 4.735102 5.441110 5.223927 47 H 4.005068 4.724222 5.637666 5.959450 5.405800 48 H 2.663181 3.187432 3.925587 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483074 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432177 4.992605 4.943487 0.000000 35 H 2.826885 7.117660 4.779480 3.483023 0.000000 36 H 7.847482 8.722835 8.547657 5.226739 5.203740 37 H 9.140218 8.363600 9.278205 5.640293 6.814238 38 H 11.037447 9.107744 10.902334 7.027931 8.939599 39 H 9.436741 7.356009 9.471110 5.015990 8.079454 40 H 7.118483 6.432115 7.550316 2.749112 5.623591 41 H 3.368667 5.273166 4.193621 3.168536 4.519165 42 H 3.389583 7.994745 4.818586 6.929466 6.058257 43 H 2.135477 8.013865 4.107962 6.553553 4.569801 44 H 2.800646 5.152355 2.688981 3.638212 2.564081 45 H 4.101927 4.590909 3.792124 2.551068 3.022430 46 H 4.247333 7.394410 6.229634 2.649468 3.061933 47 H 4.426932 8.580167 6.823555 3.884172 2.514479 48 H 3.065673 7.872797 5.720526 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306861 0.000000 38 H 4.709209 2.457822 0.000000 39 H 6.300251 4.958166 4.303582 0.000000 40 H 4.761546 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808569 10.093136 7.332188 5.429193 42 H 11.086560 12.243682 13.920549 11.572749 9.485729 43 H 9.717747 11.163457 13.134133 11.540357 9.228546 44 H 6.028955 7.106447 9.059745 8.294969 6.099190 45 H 4.822902 5.523251 7.340166 6.664981 4.587923 46 H 5.806161 6.871093 8.446838 6.371388 4.035789 47 H 5.371787 6.958767 8.857345 7.538842 5.152518 48 H 6.700826 8.106801 9.918426 8.081790 5.696706 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976520 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491173 6.396893 6.059443 4.762527 4.399947 47 H 4.892508 6.874094 5.986096 4.910841 4.820452 48 H 3.549987 5.132956 4.547084 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917011734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000008 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3130 1505. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000093 -0.000000323 -0.000000340 2 9 0.000000154 0.000000418 0.000000226 3 9 0.000000410 0.000001056 0.000000297 4 8 0.000000110 0.000000221 -0.000000012 5 7 -0.000000078 0.000000116 0.000000574 6 7 -0.000000112 0.000000018 0.000000543 7 7 0.000000023 0.000000261 0.000000884 8 7 -0.000000086 -0.000000186 -0.000000272 9 7 -0.000000409 -0.000001067 -0.000000558 10 6 -0.000000117 0.000000007 0.000000869 11 6 -0.000000042 0.000000148 0.000000768 12 6 -0.000000011 0.000000033 0.000000304 13 6 0.000000052 0.000000286 0.000000063 14 6 0.000000087 0.000000124 -0.000000174 15 6 0.000000197 0.000000320 -0.000000378 16 6 0.000000035 -0.000000137 -0.000000219 17 6 -0.000000154 -0.000000541 -0.000000420 18 6 -0.000000096 -0.000000465 -0.000000383 19 6 -0.000000164 -0.000001086 -0.000000339 20 6 -0.000000187 -0.000000591 -0.000000409 21 6 -0.000000303 -0.000000850 -0.000000483 22 6 -0.000000430 -0.000000952 -0.000000429 23 6 -0.000000342 -0.000000816 -0.000000505 24 6 -0.000000163 -0.000000572 -0.000000533 25 6 -0.000000191 -0.000000423 -0.000000397 26 6 0.000000185 0.000000469 0.000000178 27 6 0.000000232 0.000000664 0.000000216 28 6 0.000000305 0.000000905 0.000000316 29 6 0.000000376 0.000000977 0.000000349 30 6 0.000000280 0.000000819 0.000000352 31 6 0.000000187 0.000000576 0.000000274 32 1 -0.000000138 -0.000000003 0.000000880 33 1 0.000000030 0.000000382 0.000000759 34 1 0.000000006 0.000000009 0.000000015 35 1 0.000000094 0.000000175 -0.000000109 36 1 -0.000000235 -0.000000722 -0.000000498 37 1 -0.000000333 -0.000000975 -0.000000418 38 1 -0.000000414 -0.000001202 -0.000000467 39 1 -0.000000113 -0.000000488 -0.000000418 40 1 -0.000000041 -0.000000259 -0.000000356 41 1 0.000000225 0.000000602 0.000000150 42 1 0.000000423 0.000001177 0.000000427 43 1 0.000000304 0.000000876 0.000000387 44 1 -0.000000024 0.000000084 0.000000378 45 1 -0.000000085 -0.000000142 0.000000231 46 1 0.000000191 0.000000313 -0.000000433 47 1 0.000000191 0.000000255 -0.000000566 48 1 0.000000262 0.000000511 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001202 RMS 0.000000451 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 0.000000031 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= -1.14D-11 DEPred=-4.05D-12 R= 2.81D+00 Trust test= 2.81D+00 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 Eigenvalues --- 0.00214 0.00315 0.00329 0.00392 0.00772 Eigenvalues --- 0.00956 0.00971 0.01162 0.01461 0.01656 Eigenvalues --- 0.01805 0.01902 0.02036 0.02074 0.02078 Eigenvalues --- 0.02139 0.02152 0.02175 0.02184 0.02194 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02263 0.02267 0.02290 0.02298 0.02423 Eigenvalues --- 0.02450 0.02505 0.03164 0.04628 0.04745 Eigenvalues --- 0.04908 0.05035 0.05491 0.05555 0.05595 Eigenvalues --- 0.05709 0.05937 0.06078 0.06668 0.07373 Eigenvalues --- 0.07572 0.08488 0.08847 0.09801 0.12755 Eigenvalues --- 0.15106 0.15355 0.15809 0.15914 0.15947 Eigenvalues --- 0.15969 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16040 0.16053 0.16161 0.17039 0.18552 Eigenvalues --- 0.19226 0.19576 0.21013 0.21728 0.22138 Eigenvalues --- 0.22196 0.22826 0.23013 0.23478 0.23842 Eigenvalues --- 0.24101 0.24532 0.24762 0.24917 0.25030 Eigenvalues --- 0.25064 0.25346 0.25743 0.26006 0.26920 Eigenvalues --- 0.27291 0.28602 0.29483 0.30391 0.30960 Eigenvalues --- 0.32850 0.33618 0.34456 0.34511 0.34532 Eigenvalues --- 0.34659 0.34726 0.34801 0.34901 0.35354 Eigenvalues --- 0.35420 0.35461 0.35480 0.35501 0.35509 Eigenvalues --- 0.35729 0.35916 0.36014 0.36714 0.37130 Eigenvalues --- 0.39492 0.40913 0.41651 0.42304 0.42460 Eigenvalues --- 0.42940 0.44103 0.45494 0.45839 0.46626 Eigenvalues --- 0.46849 0.46981 0.47075 0.47598 0.47877 Eigenvalues --- 0.48088 0.48630 0.49478 0.51390 0.51599 Eigenvalues --- 0.52794 0.53929 0.54376 0.56590 0.59766 Eigenvalues --- 0.64176 0.68070 1.26718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.92174144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13818544D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10934 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -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 0.000018 0.000004 NO Predicted change in Energy=-8.160211D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974692 6.690762 2 9 0 -2.005713 10.809891 2.800684 3 9 0 2.376878 9.376338 -0.045208 4 8 0 1.082202 8.429159 4.468247 5 7 0 1.113727 11.197464 5.094417 6 7 0 2.110725 10.925707 5.960582 7 7 0 2.709683 12.600557 4.564303 8 7 0 -0.487484 7.381431 6.489832 9 7 0 3.762027 4.214167 11.976207 10 6 0 3.041272 11.791812 5.602535 11 6 0 1.488472 12.192827 4.270734 12 6 0 -0.111224 10.433397 5.111894 13 6 0 -0.056028 9.193830 4.178893 14 6 0 -1.351087 8.339122 4.375556 15 6 0 -1.359641 7.114142 3.454092 16 6 0 -1.472872 7.892055 5.805474 17 6 0 -2.183146 7.278342 8.048181 18 6 0 -0.863339 7.033940 7.768629 19 6 0 2.979139 4.695371 11.264640 20 6 0 0.124100 6.441115 8.680367 21 6 0 -0.114195 6.366081 10.060062 22 6 0 0.815949 5.792523 10.910347 23 6 0 2.015211 5.286092 10.390444 24 6 0 2.268743 5.363333 9.014991 25 6 0 1.329050 5.936224 8.173050 26 6 0 0.063082 9.648904 2.729764 27 6 0 1.179768 9.297353 1.971188 28 6 0 1.290964 9.730388 0.659121 29 6 0 0.322970 10.513900 0.051131 30 6 0 -0.795762 10.871924 0.795767 31 6 0 -0.904815 10.438427 2.106542 32 1 0 3.992239 11.844988 6.115392 33 1 0 0.847765 12.585368 3.493311 34 1 0 0.913497 7.994717 5.326202 35 1 0 -2.211900 8.970717 4.138449 36 1 0 -2.733202 7.070676 8.954775 37 1 0 -1.027608 6.774963 10.479587 38 1 0 0.624856 5.741228 11.976799 39 1 0 3.197457 4.972071 8.613625 40 1 0 1.520229 5.990352 7.107178 41 1 0 1.956269 8.687223 2.415415 42 1 0 0.444779 10.833868 -0.977528 43 1 0 -1.585664 11.482754 0.372735 44 1 0 -0.939443 11.086314 4.830998 45 1 0 -0.257529 10.108593 6.143624 46 1 0 -0.475119 6.499511 3.636289 47 1 0 -2.250847 6.507582 3.634411 48 1 0 -1.360422 7.421574 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907971 0.000000 3 F 8.709545 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436665 3.891314 5.597123 2.838414 0.000000 6 N 5.915076 5.190705 6.208131 3.085073 1.348369 7 N 7.622600 5.343388 5.635063 4.478670 2.190152 8 N 2.553890 5.260149 7.408844 2.765585 4.367285 9 N 9.343901 12.687026 13.156028 9.017599 10.155736 10 C 7.197944 5.855475 6.178424 4.053640 2.080111 11 C 6.593037 4.035206 5.229649 3.790682 1.345227 12 C 4.083235 3.012063 5.822690 2.419818 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875091 2.436718 3.842159 15 C 3.713292 3.808268 5.596803 2.953029 5.047943 16 C 1.735557 4.222138 7.159200 2.933438 4.256974 17 C 1.713547 6.327681 9.523568 4.980242 5.912158 18 C 2.541054 6.343761 8.777350 4.077289 5.328708 19 C 8.184604 11.570421 12.255074 7.983139 9.155797 20 C 3.980310 7.628431 9.477668 4.755232 6.038315 21 C 4.696554 8.719166 10.834370 6.079150 7.036170 22 C 6.070422 9.944967 11.632042 6.965873 7.945256 23 C 6.760363 10.211985 11.214443 6.769180 7.987797 24 C 6.292556 9.303417 9.909748 5.610708 7.123345 25 C 4.977692 7.983457 8.970624 4.472273 6.099590 26 C 5.258510 2.373359 3.623314 2.355569 3.015539 27 C 6.417899 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341878 4.030659 4.674994 29 C 7.831496 3.615303 2.349865 4.943025 5.150465 30 C 6.916897 2.342547 3.606890 4.793846 4.714925 31 C 5.596671 1.353438 4.065411 3.682804 3.684840 32 H 7.980651 6.930666 6.830564 4.780093 3.122100 33 H 6.782831 3.431383 5.015693 4.275457 2.135545 34 H 4.110054 4.777576 5.736062 0.976365 3.217360 35 H 2.840965 2.283569 6.222893 3.354574 4.114860 36 H 2.448668 7.237665 10.603239 6.044148 6.836052 37 H 4.420603 8.729426 11.363493 6.582088 7.289986 38 H 6.768007 10.807974 12.681177 7.988272 8.796402 39 H 7.118213 9.743890 9.749169 5.797406 7.448643 40 H 4.920741 7.362480 7.959609 3.619890 5.597363 41 H 6.556613 4.511258 2.589683 2.246042 3.766727 42 H 8.865273 4.503374 2.593573 5.987103 6.119494 43 H 7.356769 2.554236 4.507039 5.763260 5.446318 44 H 4.151772 2.309873 6.139982 3.358440 2.072982 45 H 3.489196 3.837084 6.765939 2.724384 2.041279 46 H 4.206825 4.649766 5.473887 2.615519 5.169267 47 H 3.464302 4.389197 6.571544 3.936617 5.953736 48 H 4.608589 3.471784 4.877945 3.352115 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426363 6.416294 0.000000 9 N 9.162932 11.241676 7.628251 0.000000 10 C 1.320702 1.357182 5.717594 9.927935 0.000000 11 C 2.201903 1.320524 5.654940 11.322649 2.084633 12 C 2.428929 3.599161 3.369686 10.039905 3.467600 13 C 3.296761 4.404939 2.968398 10.008631 4.285969 14 C 4.602920 5.889424 2.476519 10.046347 5.720084 15 C 5.731837 6.920457 3.169830 10.357017 6.772329 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008217 8.025158 2.305286 7.756522 7.324421 18 C 5.221105 7.349926 1.377438 6.859216 6.524974 19 C 8.228260 10.366247 6.483146 1.162239 9.078699 20 C 5.608518 7.846397 2.461030 5.390397 6.827364 21 C 6.522745 8.777605 3.730525 4.829850 7.698382 22 C 7.247495 9.497780 4.874886 3.508083 8.313627 23 C 7.172033 9.376972 5.086128 2.591339 8.142559 24 C 6.347786 8.507671 4.248050 3.509884 7.318948 25 C 5.513708 7.703411 2.867340 4.832066 6.620209 26 C 4.032524 4.368328 4.425232 11.345275 4.659880 27 C 4.408342 4.469457 5.183496 11.515522 4.782698 28 C 5.496024 5.049859 6.532815 12.830093 5.634748 29 C 6.187671 5.515367 7.205975 13.918377 6.311918 30 C 5.926708 5.429382 6.685878 13.787727 6.218845 31 C 4.917778 4.876474 5.360282 12.567064 5.442905 32 H 2.099795 2.149816 6.334941 9.624530 1.081753 33 H 3.230629 2.148021 6.151666 12.269044 3.144841 34 H 3.229008 5.002053 1.921693 8.162674 4.361389 35 H 5.082051 6.130178 3.320910 10.942716 6.139865 36 H 6.876779 8.915202 3.348994 7.712114 8.177480 37 H 6.891967 9.104695 4.071570 5.633662 8.093837 38 H 8.079696 10.312225 5.833898 3.489092 9.114816 39 H 6.607981 8.650360 4.888180 3.492866 7.456536 40 H 5.101088 7.181631 2.519351 5.646940 6.183402 41 H 4.195578 4.527641 4.927261 10.708769 4.579676 42 H 7.135908 6.242025 8.279488 14.920584 7.138393 43 H 6.722918 6.104813 7.446189 14.699344 6.989625 44 H 3.256575 3.959821 4.084380 10.971976 4.115712 45 H 2.511932 4.184314 2.758651 9.215211 3.742738 46 H 5.628511 6.944562 2.986745 9.629665 6.651283 47 H 6.629797 7.911757 3.467923 10.535653 7.733247 48 H 6.080017 6.931679 4.176795 11.319271 6.978186 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374596 1.552438 0.000000 14 C 4.788020 2.542723 1.564091 0.000000 15 C 5.879770 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204308 4.782156 4.813015 3.912256 4.670201 18 C 6.661862 4.379523 4.266507 3.668016 4.343729 19 C 10.360920 8.962788 8.925031 8.915563 9.256356 20 C 7.374860 5.359821 5.279503 4.930517 5.474340 21 C 8.368742 6.405266 6.525925 6.142996 6.763843 22 C 9.246655 7.484611 7.592213 7.340620 7.878807 23 C 9.242905 7.673302 7.625209 7.538689 7.927444 24 C 8.352173 6.826709 6.592807 6.594152 6.866884 25 C 7.375539 5.627578 5.337015 5.232400 5.557438 26 C 3.298162 2.514032 1.523566 2.534569 2.995632 27 C 3.710388 3.580683 2.532167 3.620003 3.662514 28 C 4.375656 4.720968 3.806714 4.767384 4.656427 29 C 4.688523 5.079993 4.350247 5.121795 5.096045 30 C 4.363245 4.392022 3.848214 4.420222 4.637410 31 C 3.672802 3.108368 2.562049 3.123245 3.615746 32 H 3.129314 4.453988 5.212210 6.623388 7.622732 33 H 1.081193 2.858400 3.576226 4.862501 5.899872 34 H 4.366777 2.653892 1.922022 2.480057 3.073657 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123990 5.740244 5.872316 4.948580 5.669751 37 H 8.615902 6.560185 6.818624 6.309550 7.041511 38 H 10.087239 8.347765 8.555197 8.272381 8.857746 39 H 8.597712 7.282553 6.933633 7.070185 7.209466 40 H 6.820347 5.136482 4.617544 4.606836 4.785562 41 H 3.993783 3.820294 2.723204 3.860302 3.814275 42 H 5.520899 6.127853 5.434079 6.172877 6.060656 43 H 5.014869 5.072943 4.697425 5.095098 5.350758 44 H 2.726360 1.091399 2.187958 2.814950 4.224996 45 H 3.301556 1.091499 2.176594 2.730011 4.173125 46 H 6.055746 4.217261 2.780182 2.167488 1.092404 47 H 6.834430 4.708818 3.511356 2.171037 1.093014 48 H 5.861762 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735741 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228161 0.000000 21 C 4.719758 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423250 23 C 6.322951 5.203984 4.267896 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451889 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752083 10.290043 6.760422 27 C 4.869611 7.232941 6.550392 10.525408 7.367876 28 C 6.123986 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211954 7.959617 12.727804 9.090936 31 C 4.526455 6.850061 6.606926 11.486450 7.762237 32 H 6.751975 7.919931 7.032497 8.868943 7.123443 33 H 5.723516 7.622190 7.212806 11.277781 8.073480 34 H 2.436185 4.184681 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214652 6.603665 2.938676 37 H 4.826333 2.738685 2.728250 4.582033 2.162193 38 H 6.863801 5.067704 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777507 4.032294 2.684770 4.592372 2.151113 41 H 4.887105 7.130761 6.272195 9.761656 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513102 8.771918 8.661002 13.621292 9.867024 44 H 3.381929 5.137871 5.005717 9.878825 6.125899 45 H 2.550381 3.917354 3.530034 8.124272 4.475611 46 H 2.764064 4.794656 4.184801 8.566129 5.079881 47 H 2.689893 4.481073 4.392492 9.426413 5.577316 48 H 3.434239 5.704168 5.400073 10.234686 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033781 9.075264 9.029449 7.920551 6.709399 27 C 8.700378 9.608577 9.363335 8.141101 7.055676 28 C 10.083190 10.991817 10.722637 9.478807 8.417616 29 C 10.843165 11.851456 11.708760 10.519751 9.377254 30 C 10.324453 11.432526 11.452551 10.358157 9.126898 31 C 8.970371 10.102100 10.183130 9.140826 7.877975 32 H 7.902003 8.349416 8.074889 7.306844 6.800003 33 H 9.095445 10.057642 10.110034 9.201408 8.145103 34 H 5.110581 6.003485 5.847817 4.729485 3.537601 35 H 6.800735 8.070154 8.398355 7.541223 6.166399 36 H 2.928704 4.249048 5.271936 5.285650 4.289518 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253190 9.046738 8.670193 7.395964 6.411845 42 H 11.920654 12.917991 12.746563 11.537072 10.416426 43 H 11.053953 12.214243 12.317443 11.269088 10.005222 44 H 7.092584 8.250097 8.560374 7.781437 6.545136 45 H 5.418988 6.519391 6.815962 6.094611 4.903515 46 H 6.435288 7.421496 7.300187 6.144112 4.914724 47 H 6.773056 7.928164 8.083023 7.119455 5.808731 48 H 7.826869 8.928788 8.928322 7.816196 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632365 5.619151 6.445099 7.211837 7.222895 33 H 3.133936 3.638424 4.047217 4.051543 3.593580 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760413 4.038208 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596137 10.023515 9.207202 37 H 8.337200 9.144824 10.514365 11.160485 10.517377 38 H 10.054510 10.633259 12.018607 12.848778 12.383766 39 H 8.143519 8.179309 9.463109 10.596738 10.577002 40 H 5.888127 6.118052 7.457739 8.466624 8.308277 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652277 4.735097 5.441105 5.223923 47 H 4.005067 4.724220 5.637664 5.959448 5.405798 48 H 2.663180 3.187431 3.925585 4.235471 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483088 0.000000 33 H 3.099036 4.160671 0.000000 34 H 4.432176 4.992601 4.943469 0.000000 35 H 2.826887 7.117660 4.779483 3.483022 0.000000 36 H 7.847486 8.722827 8.547675 5.226739 5.203740 37 H 9.140236 8.363625 9.278248 5.640307 6.814244 38 H 11.037460 9.107758 10.902362 7.027941 8.939603 39 H 9.436726 7.355939 9.471059 5.015976 8.079450 40 H 7.118467 6.432048 7.550263 2.749087 5.623586 41 H 3.368667 5.273185 4.193587 3.168536 4.519165 42 H 3.389583 7.994770 4.818564 6.929466 6.058259 43 H 2.135477 8.013883 4.107960 6.553552 4.569803 44 H 2.800646 5.152353 2.688993 3.638213 2.564083 45 H 4.101926 4.590903 3.792129 2.551068 3.022426 46 H 4.247331 7.394414 6.229616 2.649472 3.061933 47 H 4.426931 8.580169 6.823547 3.884173 2.514479 48 H 3.065670 7.872805 5.720511 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306849 0.000000 38 H 4.709205 2.457821 0.000000 39 H 6.300257 4.958166 4.303582 0.000000 40 H 4.761554 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808583 10.093146 7.332169 5.429170 42 H 11.086561 12.243698 13.920560 11.572732 9.485711 43 H 9.717751 11.163476 13.134147 11.540343 9.228531 44 H 6.028968 7.106482 9.059771 8.294949 6.099166 45 H 4.822911 5.523286 7.340191 6.664960 4.587894 46 H 5.806157 6.871088 8.446836 6.371402 4.035806 47 H 5.371779 6.958753 8.857336 7.538859 5.152539 48 H 6.700821 8.106799 9.918425 8.081799 5.696716 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469433 5.976519 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491169 6.396888 6.059439 4.762530 4.399948 47 H 4.892506 6.874092 5.986095 4.910844 4.820451 48 H 3.549987 5.132953 4.547080 4.414829 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918051039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000015 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3150. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1352 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3150. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2369 2301. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000118 -0.000000326 -0.000000254 2 9 0.000000110 0.000000418 0.000000257 3 9 0.000000373 0.000001074 0.000000313 4 8 0.000000074 0.000000171 -0.000000085 5 7 -0.000000129 -0.000000100 0.000000465 6 7 -0.000000086 0.000000095 0.000000746 7 7 -0.000000095 0.000000209 0.000000974 8 7 -0.000000096 -0.000000160 -0.000000399 9 7 -0.000000420 -0.000001056 -0.000000559 10 6 -0.000000052 -0.000000054 0.000000626 11 6 -0.000000015 0.000000402 0.000000875 12 6 0.000000115 0.000000009 0.000000261 13 6 0.000000117 0.000000296 0.000000158 14 6 0.000000133 0.000000087 -0.000000165 15 6 0.000000173 0.000000318 -0.000000354 16 6 0.000000095 -0.000000177 -0.000000246 17 6 -0.000000212 -0.000000499 -0.000000487 18 6 -0.000000192 -0.000000481 -0.000000233 19 6 -0.000000322 -0.000001005 -0.000000516 20 6 -0.000000187 -0.000000580 -0.000000362 21 6 -0.000000290 -0.000000839 -0.000000459 22 6 -0.000000245 -0.000001011 -0.000000515 23 6 -0.000000330 -0.000000828 -0.000000390 24 6 -0.000000252 -0.000000566 -0.000000438 25 6 -0.000000066 -0.000000521 -0.000000388 26 6 0.000000214 0.000000499 0.000000159 27 6 0.000000263 0.000000638 0.000000209 28 6 0.000000311 0.000000910 0.000000262 29 6 0.000000393 0.000000988 0.000000357 30 6 0.000000299 0.000000804 0.000000363 31 6 0.000000181 0.000000594 0.000000185 32 1 -0.000000160 -0.000000020 0.000000877 33 1 0.000000017 0.000000391 0.000000759 34 1 0.000000017 0.000000006 0.000000047 35 1 0.000000080 0.000000193 -0.000000126 36 1 -0.000000192 -0.000000751 -0.000000479 37 1 -0.000000338 -0.000000927 -0.000000419 38 1 -0.000000414 -0.000001172 -0.000000484 39 1 -0.000000137 -0.000000504 -0.000000418 40 1 -0.000000063 -0.000000267 -0.000000388 41 1 0.000000215 0.000000613 0.000000166 42 1 0.000000432 0.000001168 0.000000437 43 1 0.000000291 0.000000872 0.000000401 44 1 -0.000000028 0.000000085 0.000000324 45 1 -0.000000143 -0.000000095 0.000000283 46 1 0.000000208 0.000000326 -0.000000429 47 1 0.000000200 0.000000260 -0.000000569 48 1 0.000000274 0.000000513 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001172 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000032 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= -6.82D-12 DEPred=-8.16D-12 R= 8.36D-01 Trust test= 8.36D-01 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00218 0.00304 0.00328 0.00408 0.00776 Eigenvalues --- 0.00959 0.00969 0.01158 0.01458 0.01656 Eigenvalues --- 0.01805 0.01902 0.02036 0.02073 0.02078 Eigenvalues --- 0.02139 0.02152 0.02174 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02263 0.02268 0.02290 0.02297 0.02421 Eigenvalues --- 0.02456 0.02504 0.03158 0.04630 0.04740 Eigenvalues --- 0.04904 0.05042 0.05495 0.05562 0.05594 Eigenvalues --- 0.05812 0.05943 0.06077 0.06671 0.07399 Eigenvalues --- 0.07556 0.08478 0.08842 0.09807 0.12747 Eigenvalues --- 0.15092 0.15341 0.15837 0.15914 0.15943 Eigenvalues --- 0.15969 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16041 0.16053 0.16157 0.17031 0.18559 Eigenvalues --- 0.19091 0.19569 0.20963 0.21740 0.22134 Eigenvalues --- 0.22244 0.22840 0.23014 0.23478 0.23843 Eigenvalues --- 0.24102 0.24522 0.24755 0.24917 0.25024 Eigenvalues --- 0.25065 0.25337 0.25740 0.25988 0.26910 Eigenvalues --- 0.27271 0.28612 0.29483 0.30389 0.30964 Eigenvalues --- 0.32878 0.33630 0.34454 0.34517 0.34524 Eigenvalues --- 0.34655 0.34720 0.34782 0.34848 0.35354 Eigenvalues --- 0.35420 0.35463 0.35482 0.35501 0.35511 Eigenvalues --- 0.35729 0.35919 0.36013 0.36634 0.37162 Eigenvalues --- 0.39590 0.40951 0.41636 0.42289 0.42467 Eigenvalues --- 0.42895 0.44072 0.45475 0.45825 0.46652 Eigenvalues --- 0.46851 0.47000 0.47052 0.47594 0.47855 Eigenvalues --- 0.48087 0.48636 0.49410 0.51274 0.51473 Eigenvalues --- 0.52807 0.53937 0.54382 0.56584 0.59737 Eigenvalues --- 0.64249 0.67949 1.26764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.83812967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17833673D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 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2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 -0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10934 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 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0.00122 D121 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.405286D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974694 6.690762 2 9 0 -2.005713 10.809886 2.800685 3 9 0 2.376884 9.376347 -0.045204 4 8 0 1.082205 8.429156 4.468246 5 7 0 1.113723 11.197466 5.094417 6 7 0 2.110730 10.925704 5.960569 7 7 0 2.709665 12.600575 4.564306 8 7 0 -0.487484 7.381425 6.489831 9 7 0 3.762022 4.214160 11.976207 10 6 0 3.041269 11.791818 5.602523 11 6 0 1.488454 12.192843 4.270744 12 6 0 -0.111225 10.433393 5.111896 13 6 0 -0.056026 9.193827 4.178893 14 6 0 -1.351085 8.339117 4.375554 15 6 0 -1.359634 7.114137 3.454090 16 6 0 -1.472871 7.892051 5.805472 17 6 0 -2.183144 7.278345 8.048182 18 6 0 -0.863338 7.033939 7.768628 19 6 0 2.979134 4.695365 11.264640 20 6 0 0.124099 6.441114 8.680366 21 6 0 -0.114186 6.366103 10.060065 22 6 0 0.815958 5.792543 10.910350 23 6 0 2.015208 5.286088 10.390444 24 6 0 2.268730 5.363306 9.014988 25 6 0 1.329038 5.936199 8.173047 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179773 9.297356 1.971190 28 6 0 1.290970 9.730394 0.659124 29 6 0 0.322974 10.513904 0.051133 30 6 0 -0.795759 10.871924 0.795768 31 6 0 -0.904813 10.438425 2.106543 32 1 0 3.992241 11.844993 6.115371 33 1 0 0.847736 12.585390 3.493333 34 1 0 0.913500 7.994714 5.326202 35 1 0 -2.211898 8.970711 4.138445 36 1 0 -2.733200 7.070681 8.954776 37 1 0 -1.027588 6.775005 10.479591 38 1 0 0.624873 5.741267 11.976804 39 1 0 3.197435 4.972025 8.613620 40 1 0 1.520210 5.990310 7.107172 41 1 0 1.956275 8.687228 2.415418 42 1 0 0.444784 10.833874 -0.977525 43 1 0 -1.585663 11.482753 0.372737 44 1 0 -0.939447 11.086307 4.831000 45 1 0 -0.257528 10.108588 6.143626 46 1 0 -0.475111 6.499508 3.636290 47 1 0 -2.250840 6.507576 3.634408 48 1 0 -1.360413 7.421569 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907965 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436659 3.891311 5.597120 2.838419 0.000000 6 N 5.915077 5.190702 6.208112 3.085068 1.348369 7 N 7.622593 5.343381 5.635066 4.478682 2.190152 8 N 2.553890 5.260148 7.408846 2.765586 4.367288 9 N 9.343900 12.687024 13.156030 9.017599 10.155742 10 C 7.197944 5.855468 6.178408 4.053642 2.080111 11 C 6.593027 4.035200 5.229662 3.790697 1.345227 12 C 4.083229 3.012064 5.822689 2.419819 1.443817 13 C 4.030934 2.883121 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713297 3.808269 5.596805 2.953026 5.047944 16 C 1.735557 4.222136 7.159201 2.933439 4.256974 17 C 1.713547 6.327676 9.523569 4.980241 5.912154 18 C 2.541054 6.343758 8.777351 4.077289 5.328708 19 C 8.184603 11.570420 12.255076 7.983139 9.155803 20 C 3.980310 7.628429 9.477669 4.755232 6.038317 21 C 4.696555 8.719156 10.834365 6.079142 7.036156 22 C 6.070422 9.944959 11.632038 6.965867 7.945245 23 C 6.760362 10.211983 11.214445 6.769180 7.987801 24 C 6.292555 9.303422 9.909757 5.610716 7.123365 25 C 4.977691 7.983462 8.970633 4.472282 6.099611 26 C 5.258509 2.373359 3.623314 2.355569 3.015537 27 C 6.417899 3.622585 2.346308 2.645483 3.656408 28 C 7.586999 4.076726 1.341878 4.030659 4.674991 29 C 7.831495 3.615303 2.349865 4.943025 5.150461 30 C 6.916895 2.342547 3.606890 4.793846 4.714921 31 C 5.596668 1.353438 4.065411 3.682804 3.684836 32 H 7.980653 6.930660 6.830540 4.780092 3.122100 33 H 6.782817 3.431377 5.015724 4.275478 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217364 35 H 2.840965 2.283568 6.222892 3.354573 4.114860 36 H 2.448669 7.237661 10.603240 6.044147 6.836047 37 H 4.420604 8.729410 11.363483 6.582075 7.289957 38 H 6.768008 10.807963 12.681169 7.988263 8.796382 39 H 7.118212 9.743900 9.749184 5.797420 7.448675 40 H 4.920739 7.362491 7.959625 3.619910 5.597400 41 H 6.556614 4.511258 2.589683 2.246042 3.766726 42 H 8.865272 4.503374 2.593572 5.987103 6.119490 43 H 7.356766 2.554236 4.507039 5.763260 5.446314 44 H 4.151761 2.309873 6.139982 3.358440 2.072981 45 H 3.489190 3.837085 6.765938 2.724385 2.041280 46 H 4.206829 4.649767 5.473891 2.615516 5.169268 47 H 3.464309 4.389197 6.571547 3.936616 5.953736 48 H 4.608594 3.471786 4.877946 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426369 6.416302 0.000000 9 N 9.162941 11.241695 7.628250 0.000000 10 C 1.320702 1.357182 5.717602 9.927952 0.000000 11 C 2.201903 1.320524 5.654946 11.322662 2.084632 12 C 2.428930 3.599160 3.369686 10.039904 3.467600 13 C 3.296756 4.404943 2.968398 10.008631 4.285967 14 C 4.602919 5.889426 2.476518 10.046346 5.720084 15 C 5.731833 6.920461 3.169828 10.357013 6.772327 16 C 4.697797 6.419058 1.303868 8.888698 5.968821 17 C 6.008220 8.025155 2.305287 7.756521 7.324423 18 C 5.221110 7.349930 1.377438 6.859215 6.524981 19 C 8.228269 10.366264 6.483145 1.162239 9.078715 20 C 5.608524 7.846405 2.461030 5.390397 6.827373 21 C 6.522735 8.777593 3.730523 4.829850 7.698374 22 C 7.247489 9.497773 4.874884 3.508083 8.313623 23 C 7.172042 9.376987 5.086127 2.591339 8.142574 24 C 6.347811 8.507706 4.248051 3.509883 7.318982 25 C 5.513734 7.703444 2.867342 4.832066 6.620242 26 C 4.032514 4.368328 4.425232 11.345275 4.659871 27 C 4.408326 4.469460 5.183498 11.515523 4.782686 28 C 5.496007 5.049860 6.532816 12.830094 5.634733 29 C 6.187656 5.515362 7.205976 13.918377 6.311903 30 C 5.926697 5.429375 6.685878 13.787727 6.218833 31 C 4.917770 4.876469 5.360281 12.567064 5.442896 32 H 2.099795 2.149816 6.334950 9.624553 1.081753 33 H 3.230629 2.148021 6.151671 12.269055 3.144841 34 H 3.229007 5.002065 1.921695 8.162673 4.361394 35 H 5.082052 6.130176 3.320910 10.942715 6.139864 36 H 6.876782 8.915197 3.348994 7.712112 8.177482 37 H 6.891945 9.104665 4.071566 5.633663 8.093812 38 H 8.079681 10.312206 5.833896 3.489092 9.114801 39 H 6.608018 8.650413 4.888182 3.492866 7.456585 40 H 5.101130 7.181684 2.519355 5.646940 6.183453 41 H 4.195561 4.527649 4.927263 10.708770 4.579665 42 H 7.135893 6.242020 8.279488 14.920585 7.138377 43 H 6.722908 6.104804 7.446188 14.699344 6.989613 44 H 3.256577 3.959817 4.084378 10.971974 4.115712 45 H 2.511938 4.184314 2.758651 9.215209 3.742742 46 H 5.628504 6.944569 2.986742 9.629659 6.651282 47 H 6.629795 7.911761 3.467921 10.535649 7.733247 48 H 6.080009 6.931681 4.176793 11.319266 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374603 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204301 4.782149 4.813013 3.912257 4.670204 18 C 6.661862 4.379519 4.266505 3.668016 4.343729 19 C 10.360931 8.962787 8.925030 8.915561 9.256353 20 C 7.374864 5.359818 5.279501 4.930516 5.474339 21 C 8.368727 6.405251 6.525917 6.142993 6.763845 22 C 9.246645 7.484599 7.592206 7.340617 7.878808 23 C 9.242914 7.673300 7.625208 7.538688 7.927441 24 C 8.352200 6.826719 6.592813 6.594153 6.866878 25 C 7.375566 5.627589 5.337022 5.232401 5.557432 26 C 3.298169 2.514032 1.523567 2.534569 2.995633 27 C 3.710401 3.580682 2.532167 3.620004 3.662516 28 C 4.375666 4.720968 3.806715 4.767384 4.656429 29 C 4.688528 5.079993 4.350247 5.121795 5.096048 30 C 4.363245 4.392022 3.848214 4.420222 4.637412 31 C 3.672802 3.108368 2.562050 3.123245 3.615748 32 H 3.129313 4.453988 5.212206 6.623387 7.622728 33 H 1.081194 2.858399 3.576238 4.862505 5.899884 34 H 4.366790 2.653892 1.922023 2.480058 3.073655 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123980 5.740237 5.872314 4.948580 5.669755 37 H 8.615870 6.560158 6.818609 6.309546 7.041515 38 H 10.087218 8.347746 8.555186 8.272378 8.857748 39 H 8.597756 7.282571 6.933644 7.070187 7.209457 40 H 6.820392 5.136506 4.617560 4.606839 4.785551 41 H 3.993799 3.820293 2.723204 3.860303 3.814277 42 H 5.520903 6.127853 5.434079 6.172877 6.060658 43 H 5.014866 5.072943 4.697425 5.095098 5.350760 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730013 4.173125 46 H 6.055756 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760421 27 C 4.869612 7.232941 6.550393 10.525409 7.367877 28 C 6.123987 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983443 8.548522 12.909428 9.544152 30 C 5.868156 8.211951 7.959615 12.727804 9.090935 31 C 4.526454 6.850058 6.606924 11.486450 7.762236 32 H 6.751980 7.919938 7.032506 8.868965 7.123456 33 H 5.723516 7.622179 7.212803 11.277791 8.073481 34 H 2.436186 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826330 2.738689 2.728249 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881281 4.631995 2.674342 3.407062 40 H 3.777509 4.032290 2.684769 4.592372 2.151113 41 H 4.887107 7.130762 6.272196 9.761657 6.903005 42 H 7.638113 10.050431 9.625273 13.927485 10.614803 43 H 6.513100 8.771914 8.660999 13.621291 9.867022 44 H 3.381924 5.137861 5.005711 9.878823 6.125894 45 H 2.550381 3.917347 3.530029 8.124270 4.475607 46 H 2.764064 4.794659 4.184801 8.566124 5.079879 47 H 2.689894 4.481079 4.392494 9.426409 5.577316 48 H 3.434239 5.704172 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033773 9.075257 9.029449 7.920558 6.709406 27 C 8.700372 9.608571 9.363336 8.141109 7.055684 28 C 10.083184 10.991812 10.722638 9.478815 8.417624 29 C 10.843158 11.851450 11.708760 10.519758 9.377261 30 C 10.324445 11.432519 11.452550 10.358163 9.126904 31 C 8.970363 10.102092 10.183129 9.140832 7.877982 32 H 7.901999 8.349415 8.074909 7.306882 6.800039 33 H 9.095427 10.057629 10.110042 9.201434 8.145128 34 H 5.110574 6.003480 5.847817 4.729492 3.537609 35 H 6.800733 8.070152 8.398355 7.541224 6.166401 36 H 2.928707 4.249049 5.271934 5.285646 4.289514 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253185 9.046734 8.670195 7.395973 6.411855 42 H 11.920647 12.917985 12.746564 11.537079 10.416434 43 H 11.053944 12.214236 12.317442 11.269094 10.005228 44 H 7.092567 8.250083 8.560371 7.781445 6.545145 45 H 5.418970 6.519377 6.815960 6.094620 4.903527 46 H 6.435289 7.421496 7.300183 6.144103 4.914716 47 H 6.773063 7.928168 8.083021 7.119446 5.808721 48 H 7.826869 8.928788 8.928318 7.816190 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632353 5.619134 6.445078 7.211817 7.222879 33 H 3.133954 3.638452 4.047246 4.051563 3.593591 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207200 37 H 8.337186 9.144812 10.514353 11.160471 10.517363 38 H 10.054500 10.633249 12.018598 12.848768 12.383756 39 H 8.143531 8.179323 9.463123 10.596751 10.577014 40 H 5.888142 6.118069 7.457755 8.466638 8.308290 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428808 46 H 3.321165 3.652281 4.735101 5.441109 5.223926 47 H 4.005068 4.724222 5.637666 5.959449 5.405799 48 H 2.663181 3.187432 3.925587 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483076 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432177 4.992603 4.943485 0.000000 35 H 2.826885 7.117660 4.779481 3.483023 0.000000 36 H 7.847483 8.722834 8.547659 5.226739 5.203741 37 H 9.140222 8.363604 9.278212 5.640295 6.814239 38 H 11.037449 9.107746 10.902338 7.027933 8.939600 39 H 9.436738 7.355994 9.471101 5.015987 8.079453 40 H 7.118480 6.432101 7.550307 2.749106 5.623590 41 H 3.368667 5.273167 4.193617 3.168536 4.519165 42 H 3.389583 7.994748 4.818584 6.929466 6.058258 43 H 2.135477 8.013868 4.107963 6.553553 4.569801 44 H 2.800646 5.152355 2.688982 3.638212 2.564081 45 H 4.101927 4.590908 3.792124 2.551069 3.022429 46 H 4.247333 7.394410 6.229632 2.649469 3.061933 47 H 4.426932 8.580167 6.823555 3.884172 2.514479 48 H 3.065672 7.872797 5.720525 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306858 0.000000 38 H 4.709209 2.457822 0.000000 39 H 6.300252 4.958166 4.303582 0.000000 40 H 4.761547 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808571 10.093138 7.332184 5.429188 42 H 11.086560 12.243685 13.920551 11.572745 9.485725 43 H 9.717748 11.163460 13.134135 11.540354 9.228543 44 H 6.028958 7.106453 9.059750 8.294966 6.099185 45 H 4.822903 5.523257 7.340170 6.664977 4.587918 46 H 5.806160 6.871092 8.446838 6.371391 4.035791 47 H 5.371786 6.958765 8.857344 7.538845 5.152521 48 H 6.700825 8.106801 9.918426 8.081791 5.696707 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491173 6.396892 6.059442 4.762528 4.399947 47 H 4.892508 6.874094 5.986096 4.910842 4.820452 48 H 3.549987 5.132955 4.547083 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917275125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000012 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 3279 3019. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2776 383. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000125 -0.000000305 -0.000000385 2 9 0.000000162 0.000000418 0.000000222 3 9 0.000000430 0.000001049 0.000000282 4 8 0.000000089 0.000000210 0.000000037 5 7 0.000000055 0.000000129 0.000000669 6 7 -0.000000200 0.000000033 0.000000414 7 7 0.000000107 0.000000330 0.000000864 8 7 -0.000000163 -0.000000160 -0.000000275 9 7 -0.000000363 -0.000001098 -0.000000517 10 6 -0.000000142 -0.000000045 0.000000951 11 6 -0.000000200 0.000000054 0.000000744 12 6 0.000000002 0.000000084 0.000000325 13 6 0.000000034 0.000000273 0.000000029 14 6 0.000000065 0.000000138 -0.000000163 15 6 0.000000204 0.000000323 -0.000000384 16 6 0.000000129 -0.000000157 -0.000000182 17 6 -0.000000160 -0.000000547 -0.000000393 18 6 -0.000000027 -0.000000458 -0.000000467 19 6 -0.000000407 -0.000000934 -0.000000552 20 6 -0.000000181 -0.000000601 -0.000000408 21 6 -0.000000290 -0.000000862 -0.000000425 22 6 -0.000000287 -0.000001016 -0.000000472 23 6 -0.000000250 -0.000000871 -0.000000442 24 6 -0.000000178 -0.000000589 -0.000000364 25 6 -0.000000153 -0.000000442 -0.000000399 26 6 0.000000186 0.000000470 0.000000165 27 6 0.000000194 0.000000676 0.000000246 28 6 0.000000311 0.000000893 0.000000349 29 6 0.000000372 0.000000984 0.000000329 30 6 0.000000253 0.000000830 0.000000369 31 6 0.000000232 0.000000542 0.000000304 32 1 -0.000000114 0.000000008 0.000000885 33 1 0.000000044 0.000000392 0.000000758 34 1 0.000000020 0.000000029 -0.000000022 35 1 0.000000099 0.000000165 -0.000000107 36 1 -0.000000252 -0.000000727 -0.000000476 37 1 -0.000000348 -0.000000969 -0.000000423 38 1 -0.000000429 -0.000001190 -0.000000501 39 1 -0.000000151 -0.000000470 -0.000000428 40 1 -0.000000051 -0.000000256 -0.000000354 41 1 0.000000224 0.000000605 0.000000137 42 1 0.000000423 0.000001181 0.000000417 43 1 0.000000303 0.000000879 0.000000382 44 1 -0.000000017 0.000000071 0.000000384 45 1 -0.000000081 -0.000000138 0.000000203 46 1 0.000000182 0.000000313 -0.000000437 47 1 0.000000192 0.000000253 -0.000000568 48 1 0.000000261 0.000000505 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001190 RMS 0.000000452 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 0.000000034 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 104 DE= -2.27D-12 DEPred=-6.41D-12 R= 3.55D-01 Trust test= 3.55D-01 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 Eigenvalues --- 0.00215 0.00315 0.00325 0.00391 0.00769 Eigenvalues --- 0.00953 0.00966 0.01177 0.01463 0.01658 Eigenvalues --- 0.01805 0.01902 0.02032 0.02073 0.02078 Eigenvalues --- 0.02139 0.02151 0.02174 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02241 Eigenvalues --- 0.02263 0.02267 0.02289 0.02301 0.02423 Eigenvalues --- 0.02446 0.02505 0.03157 0.04628 0.04748 Eigenvalues --- 0.04897 0.05041 0.05491 0.05551 0.05594 Eigenvalues --- 0.05707 0.05940 0.06075 0.06666 0.07383 Eigenvalues --- 0.07597 0.08477 0.08862 0.09807 0.12763 Eigenvalues --- 0.15095 0.15332 0.15827 0.15916 0.15949 Eigenvalues --- 0.15969 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16154 0.17040 0.18480 Eigenvalues --- 0.19183 0.19589 0.21031 0.21702 0.22137 Eigenvalues --- 0.22186 0.22826 0.23019 0.23481 0.23842 Eigenvalues --- 0.24103 0.24506 0.24763 0.24920 0.25023 Eigenvalues --- 0.25062 0.25338 0.25749 0.26010 0.26907 Eigenvalues --- 0.27287 0.28601 0.29481 0.30395 0.31026 Eigenvalues --- 0.32905 0.33609 0.34454 0.34511 0.34525 Eigenvalues --- 0.34665 0.34720 0.34775 0.34844 0.35355 Eigenvalues --- 0.35420 0.35463 0.35482 0.35502 0.35512 Eigenvalues --- 0.35729 0.35919 0.36015 0.36614 0.37160 Eigenvalues --- 0.39599 0.40950 0.41651 0.42242 0.42483 Eigenvalues --- 0.42943 0.44044 0.45500 0.46018 0.46642 Eigenvalues --- 0.46888 0.47007 0.47061 0.47590 0.47895 Eigenvalues --- 0.48089 0.48649 0.49522 0.51348 0.51480 Eigenvalues --- 0.52769 0.53928 0.54356 0.56562 0.59748 Eigenvalues --- 0.64442 0.67877 1.26753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.05162726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14891740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10934 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 -0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 -0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11769 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11194 0.00000 0.00000 -0.00000 -0.00000 -3.11195 D5 1.26012 0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00001 -0.00001 -1.57248 D15 2.56492 -0.00000 0.00000 -0.00002 -0.00002 2.56491 D16 0.52385 -0.00000 0.00000 -0.00002 -0.00002 0.52383 D17 1.52624 -0.00000 0.00000 -0.00002 -0.00002 1.52622 D18 -0.61956 -0.00000 0.00000 -0.00002 -0.00002 -0.61958 D19 -2.66063 -0.00000 0.00000 -0.00002 -0.00002 -2.66065 D20 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D30 0.91530 -0.00000 0.00000 -0.00001 -0.00001 0.91529 D31 3.03274 -0.00000 0.00000 -0.00001 -0.00001 3.03274 D32 -1.13711 -0.00000 0.00000 -0.00001 -0.00001 -1.13712 D33 3.04566 -0.00000 0.00000 -0.00000 -0.00000 3.04566 D34 -1.12008 -0.00000 0.00000 -0.00000 -0.00000 -1.12008 D35 0.99326 -0.00000 0.00000 -0.00000 -0.00000 0.99325 D36 -1.14883 0.00000 0.00000 -0.00000 -0.00000 -1.14883 D37 0.96861 -0.00000 0.00000 -0.00000 -0.00000 0.96861 D38 3.08195 -0.00000 0.00000 -0.00000 -0.00000 3.08195 D39 -1.04907 -0.00000 0.00000 -0.00000 -0.00000 -1.04907 D40 1.07927 -0.00000 0.00000 -0.00000 -0.00000 1.07927 D41 -3.13973 0.00000 0.00000 -0.00000 -0.00000 -3.13973 D42 3.12177 -0.00000 0.00000 -0.00000 -0.00000 3.12177 D43 -1.03307 -0.00000 0.00000 -0.00000 -0.00000 -1.03307 D44 1.03112 0.00000 0.00000 -0.00000 -0.00000 1.03111 D45 1.01597 -0.00000 0.00000 -0.00000 -0.00000 1.01597 D46 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D47 -1.07469 -0.00000 0.00000 -0.00000 -0.00000 -1.07469 D48 -0.01481 0.00000 0.00000 0.00000 0.00000 -0.01481 D49 -3.13958 -0.00000 0.00000 0.00000 0.00000 -3.13958 D50 2.06678 -0.00000 0.00000 0.00000 0.00000 2.06678 D51 -1.05800 -0.00000 0.00000 0.00000 0.00000 -1.05800 D52 -2.11352 0.00000 0.00000 0.00000 0.00000 -2.11352 D53 1.04489 0.00000 0.00000 0.00000 0.00000 1.04489 D54 1.00530 0.00000 0.00000 -0.00000 -0.00000 1.00530 D55 3.10089 0.00000 0.00000 -0.00000 -0.00000 3.10089 D56 -1.09044 0.00000 0.00000 -0.00000 -0.00000 -1.09044 D57 -1.13255 -0.00000 0.00000 -0.00000 -0.00000 -1.13255 D58 0.96304 -0.00000 0.00000 -0.00000 -0.00000 0.96304 D59 3.05489 -0.00000 0.00000 -0.00000 -0.00000 3.05489 D60 3.08475 0.00000 0.00000 -0.00000 -0.00000 3.08475 D61 -1.10285 0.00000 0.00000 -0.00000 -0.00000 -1.10285 D62 0.98900 0.00000 0.00000 -0.00000 -0.00000 0.98900 D63 2.36157 0.00000 0.00000 0.00001 0.00001 2.36158 D64 -0.80685 0.00000 0.00000 0.00001 0.00001 -0.80684 D65 -1.77326 0.00000 0.00000 0.00001 0.00001 -1.77325 D66 1.34150 0.00000 0.00000 0.00001 0.00001 1.34151 D67 0.30085 0.00000 0.00000 0.00001 0.00001 0.30086 D68 -2.86758 -0.00000 0.00000 0.00001 0.00001 -2.86757 D69 -0.01272 -0.00000 0.00000 0.00000 0.00000 -0.01272 D70 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D71 3.10374 0.00000 0.00000 0.00000 0.00000 3.10374 D72 -0.02226 0.00000 0.00000 0.00000 0.00000 -0.02226 D73 2.87517 0.00000 0.00000 0.00002 0.00002 2.87519 D74 -0.26814 0.00000 0.00000 0.00002 0.00002 -0.26812 D75 -0.28281 0.00000 0.00000 0.00002 0.00002 -0.28279 D76 2.85706 0.00000 0.00000 0.00002 0.00002 2.85708 D77 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D78 -0.03126 0.00000 0.00000 0.00000 0.00000 -0.03126 D79 -0.01059 -0.00000 0.00000 0.00000 0.00000 -0.01059 D80 3.11204 0.00000 0.00000 0.00000 0.00000 3.11204 D81 -3.13240 -0.00000 0.00000 -0.00000 -0.00000 -3.13241 D82 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D83 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D84 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12552 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.607053D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.974689 6.690762 2 9 0 -2.005713 10.809893 2.800685 3 9 0 2.376875 9.376336 -0.045209 4 8 0 1.082201 8.429159 4.468246 5 7 0 1.113729 11.197462 5.094417 6 7 0 2.110724 10.925705 5.960585 7 7 0 2.709689 12.600552 4.564305 8 7 0 -0.487484 7.381432 6.489833 9 7 0 3.762029 4.214172 11.976208 10 6 0 3.041273 11.791808 5.602538 11 6 0 1.488477 12.192824 4.270733 12 6 0 -0.111224 10.433398 5.111894 13 6 0 -0.056029 9.193831 4.178893 14 6 0 -1.351088 8.339123 4.375557 15 6 0 -1.359644 7.114144 3.454091 16 6 0 -1.472872 7.892055 5.805474 17 6 0 -2.183147 7.278339 8.048180 18 6 0 -0.863339 7.033940 7.768628 19 6 0 2.979140 4.695375 11.264641 20 6 0 0.124100 6.441116 8.680366 21 6 0 -0.114198 6.366076 10.060061 22 6 0 0.815947 5.792519 10.910346 23 6 0 2.015212 5.286094 10.390444 24 6 0 2.268746 5.363341 9.014992 25 6 0 1.329053 5.936231 8.173051 26 6 0 0.063082 9.648904 2.729763 27 6 0 1.179767 9.297352 1.971188 28 6 0 1.290963 9.730387 0.659120 29 6 0 0.322968 10.513899 0.051130 30 6 0 -0.795762 10.871924 0.795766 31 6 0 -0.904816 10.438427 2.106542 32 1 0 3.992240 11.844983 6.115397 33 1 0 0.847773 12.585364 3.493309 34 1 0 0.913496 7.994718 5.326202 35 1 0 -2.211901 8.970719 4.138450 36 1 0 -2.733203 7.070671 8.954773 37 1 0 -1.027613 6.774953 10.479586 38 1 0 0.624852 5.741220 11.976797 39 1 0 3.197463 4.972084 8.613627 40 1 0 1.520235 5.990363 7.107180 41 1 0 1.956267 8.687222 2.415414 42 1 0 0.444777 10.833867 -0.977529 43 1 0 -1.585665 11.482755 0.372735 44 1 0 -0.939442 11.086317 4.830997 45 1 0 -0.257529 10.108594 6.143623 46 1 0 -0.475122 6.499512 3.636288 47 1 0 -2.250850 6.507585 3.634412 48 1 0 -1.360425 7.421576 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907973 0.000000 3 F 8.709545 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436667 3.891315 5.597124 2.838413 0.000000 6 N 5.915076 5.190706 6.208135 3.085074 1.348369 7 N 7.622602 5.343391 5.635065 4.478668 2.190152 8 N 2.553890 5.260149 7.408844 2.765584 4.367282 9 N 9.343901 12.687025 13.156027 9.017598 10.155732 10 C 7.197945 5.855477 6.178429 4.053639 2.080111 11 C 6.593040 4.035208 5.229648 3.790679 1.345227 12 C 4.083238 3.012063 5.822690 2.419818 1.443817 13 C 4.030937 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875090 2.436718 3.842159 15 C 3.713290 3.808268 5.596802 2.953029 5.047943 16 C 1.735557 4.222138 7.159199 2.933438 4.256973 17 C 1.713547 6.327682 9.523567 4.980242 5.912160 18 C 2.541054 6.343761 8.777349 4.077289 5.328708 19 C 8.184604 11.570421 12.255073 7.983138 9.155794 20 C 3.980310 7.628432 9.477667 4.755232 6.038314 21 C 4.696554 8.719168 10.834371 6.079151 7.036172 22 C 6.070422 9.944969 11.632043 6.965875 7.945257 23 C 6.760363 10.211985 11.214443 6.769180 7.987794 24 C 6.292557 9.303416 9.909746 5.610707 7.123338 25 C 4.977693 7.983456 8.970621 4.472271 6.099583 26 C 5.258511 2.373359 3.623314 2.355569 3.015540 27 C 6.417899 3.622585 2.346308 2.645483 3.656411 28 C 7.586999 4.076726 1.341879 4.030659 4.674995 29 C 7.831497 3.615303 2.349865 4.943025 5.150467 30 C 6.916898 2.342547 3.606890 4.793846 4.714926 31 C 5.596672 1.353438 4.065411 3.682803 3.684841 32 H 7.980651 6.930668 6.830571 4.780093 3.122100 33 H 6.782836 3.431385 5.015688 4.275454 2.135545 34 H 4.110054 4.777576 5.736062 0.976365 3.217358 35 H 2.840965 2.283570 6.222893 3.354574 4.114860 36 H 2.448668 7.237667 10.603239 6.044148 6.836055 37 H 4.420603 8.729430 11.363496 6.582091 7.289992 38 H 6.768007 10.807976 12.681179 7.988274 8.796405 39 H 7.118214 9.743888 9.749166 5.797403 7.448632 40 H 4.920742 7.362477 7.959605 3.619885 5.597352 41 H 6.556613 4.511258 2.589683 2.246042 3.766727 42 H 8.865274 4.503374 2.593573 5.987103 6.119496 43 H 7.356770 2.554236 4.507039 5.763260 5.446320 44 H 4.151777 2.309873 6.139982 3.358439 2.072982 45 H 3.489198 3.837083 6.765939 2.724384 2.041278 46 H 4.206822 4.649766 5.473885 2.615520 5.169267 47 H 3.464298 4.389197 6.571543 3.936618 5.953735 48 H 4.608587 3.471783 4.877945 3.352116 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426360 6.416291 0.000000 9 N 9.162926 11.241668 7.628251 0.000000 10 C 1.320702 1.357182 5.717590 9.927926 0.000000 11 C 2.201903 1.320524 5.654937 11.322644 2.084633 12 C 2.428929 3.599161 3.369686 10.039904 3.467600 13 C 3.296761 4.404939 2.968398 10.008631 4.285969 14 C 4.602919 5.889424 2.476519 10.046347 5.720084 15 C 5.731838 6.920456 3.169831 10.357019 6.772329 16 C 4.697792 6.419054 1.303868 8.888699 5.968816 17 C 6.008216 8.025159 2.305286 7.756522 7.324420 18 C 5.221103 7.349924 1.377438 6.859216 6.524972 19 C 8.228254 10.366240 6.483146 1.162239 9.078691 20 C 5.608514 7.846393 2.461030 5.390397 6.827359 21 C 6.522745 8.777606 3.730526 4.829849 7.698382 22 C 7.247495 9.497779 4.874886 3.508082 8.313625 23 C 7.172028 9.376966 5.086128 2.591339 8.142552 24 C 6.347777 8.507659 4.248050 3.509883 7.318936 25 C 5.513699 7.703401 2.867340 4.832066 6.620198 26 C 4.032526 4.368329 4.425231 11.345275 4.659882 27 C 4.408345 4.469457 5.183496 11.515521 4.782701 28 C 5.496028 5.049861 6.532815 12.830092 5.634752 29 C 6.187674 5.515370 7.205975 13.918376 6.311923 30 C 5.926711 5.429385 6.685878 13.787726 6.218849 31 C 4.917780 4.876476 5.360282 12.567064 5.442908 32 H 2.099795 2.149816 6.334937 9.624520 1.081753 33 H 3.230629 2.148021 6.151664 12.269039 3.144841 34 H 3.229007 5.002050 1.921692 8.162674 4.361386 35 H 5.082050 6.130179 3.320910 10.942716 6.139865 36 H 6.876779 8.915204 3.348994 7.712114 8.177481 37 H 6.891972 9.104701 4.071571 5.633662 8.093841 38 H 8.079698 10.312227 5.833898 3.489092 9.114817 39 H 6.607968 8.650344 4.888180 3.492866 7.456519 40 H 5.101074 7.181616 2.519351 5.646940 6.183386 41 H 4.195581 4.527641 4.927260 10.708769 4.579678 42 H 7.135912 6.242029 8.279487 14.920584 7.138399 43 H 6.722920 6.104817 7.446189 14.699344 6.989629 44 H 3.256574 3.959822 4.084381 10.971975 4.115712 45 H 2.511931 4.184314 2.758650 9.215210 3.742737 46 H 5.628511 6.944561 2.986746 9.629667 6.651283 47 H 6.629797 7.911757 3.467924 10.535655 7.733247 48 H 6.080018 6.931679 4.176796 11.319273 6.978188 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374596 1.552438 0.000000 14 C 4.788019 2.542723 1.564091 0.000000 15 C 5.879770 3.914628 2.559267 1.532888 0.000000 16 C 5.442576 2.965394 2.519490 1.503118 2.479308 17 C 7.204311 4.782159 4.813016 3.912256 4.670200 18 C 6.661861 4.379524 4.266507 3.668016 4.343729 19 C 10.360915 8.962787 8.925031 8.915563 9.256358 20 C 7.374858 5.359822 5.279503 4.930517 5.474341 21 C 8.368744 6.405270 6.525927 6.142997 6.763843 22 C 9.246656 7.484614 7.592215 7.340620 7.878808 23 C 9.242901 7.673301 7.625209 7.538689 7.927446 24 C 8.352164 6.826706 6.592806 6.594152 6.866887 25 C 7.375531 5.627574 5.337013 5.232400 5.557441 26 C 3.298162 2.514032 1.523566 2.534568 2.995631 27 C 3.710387 3.580683 2.532167 3.620003 3.662514 28 C 4.375655 4.720968 3.806714 4.767383 4.656426 29 C 4.688524 5.079994 4.350247 5.121795 5.096044 30 C 4.363247 4.392022 3.848213 4.420222 4.637410 31 C 3.672803 3.108368 2.562049 3.123245 3.615746 32 H 3.129314 4.453988 5.212211 6.623387 7.622732 33 H 1.081193 2.858400 3.576225 4.862501 5.899871 34 H 4.366774 2.653892 1.922022 2.480058 3.073658 35 H 4.908387 2.738589 2.167764 1.093678 2.154428 36 H 8.123993 5.740247 5.872317 4.948580 5.669749 37 H 8.615909 6.560191 6.818627 6.309551 7.041510 38 H 10.087243 8.347769 8.555199 8.272382 8.857746 39 H 8.597700 7.282547 6.933630 7.070185 7.209470 40 H 6.820334 5.136476 4.617540 4.606836 4.785566 41 H 3.993781 3.820295 2.723205 3.860302 3.814275 42 H 5.520900 6.127853 5.434079 6.172877 6.060655 43 H 5.014872 5.072943 4.697424 5.095098 5.350758 44 H 2.726361 1.091399 2.187958 2.814951 4.224996 45 H 3.301556 1.091498 2.176594 2.730010 4.173125 46 H 6.055745 4.217261 2.780182 2.167488 1.092404 47 H 6.834429 4.708818 3.511356 2.171037 1.093014 48 H 5.861762 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719759 3.026622 2.501583 3.716314 1.402132 22 C 5.975488 4.403886 3.772468 2.451255 2.423250 23 C 6.322951 5.203984 4.267896 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451888 2.423444 25 C 4.157097 3.761967 2.484976 3.717585 1.401496 26 C 3.860786 6.241048 5.752083 10.290043 6.760422 27 C 4.869610 7.232941 6.550392 10.525408 7.367876 28 C 6.123985 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983445 8.548522 12.909427 9.544152 30 C 5.868157 8.211954 7.959617 12.727803 9.090936 31 C 4.526455 6.850062 6.606926 11.486450 7.762237 32 H 6.751973 7.919930 7.032493 8.868933 7.123437 33 H 5.723517 7.622194 7.212806 11.277777 8.073478 34 H 2.436185 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214652 6.603664 2.938677 37 H 4.826334 2.738684 2.728250 4.582033 2.162193 38 H 6.863801 5.067704 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777507 4.032295 2.684770 4.592372 2.151113 41 H 4.887105 7.130761 6.272194 9.761655 6.903003 42 H 7.638113 10.050433 9.625274 13.927484 10.614803 43 H 6.513102 8.771919 8.661002 13.621291 9.867024 44 H 3.381931 5.137875 5.005720 9.878825 6.125900 45 H 2.550382 3.917357 3.530035 8.124271 4.475612 46 H 2.764064 4.794654 4.184801 8.566131 5.079882 47 H 2.689892 4.481071 4.392492 9.426415 5.577317 48 H 3.434239 5.704167 5.400073 10.234688 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033782 9.075265 9.029449 7.920550 6.709397 27 C 8.700379 9.608578 9.363335 8.141099 7.055674 28 C 10.083192 10.991818 10.722636 9.478805 8.417614 29 C 10.843167 11.851457 11.708760 10.519750 9.377252 30 C 10.324454 11.432527 11.452550 10.358155 9.126896 31 C 8.970373 10.102101 10.183129 9.140825 7.877974 32 H 7.902002 8.349413 8.074880 7.306830 6.799990 33 H 9.095448 10.057644 10.110031 9.201400 8.145096 34 H 5.110582 6.003487 5.847817 4.729484 3.537599 35 H 6.800735 8.070154 8.398355 7.541223 6.166399 36 H 2.928703 4.249047 5.271936 5.285651 4.289519 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253192 9.046739 8.670193 7.395962 6.411843 42 H 11.920655 12.917992 12.746563 11.537071 10.416425 43 H 11.053954 12.214244 12.317443 11.269087 10.005221 44 H 7.092589 8.250101 8.560374 7.781435 6.545134 45 H 5.418992 6.519394 6.815962 6.094608 4.903512 46 H 6.435288 7.421497 7.300190 6.144116 4.914728 47 H 6.773056 7.928164 8.083025 7.119459 5.808735 48 H 7.826869 8.928789 8.928324 7.816198 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632368 5.619155 6.445105 7.211843 7.222900 33 H 3.133934 3.638420 4.047214 4.051541 3.593580 34 H 3.193905 3.608861 4.993664 5.875490 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295015 8.309026 9.596137 10.023516 9.207203 37 H 8.337203 9.144827 10.514367 11.160488 10.517380 38 H 10.054512 10.633261 12.018609 12.848780 12.383769 39 H 8.143515 8.179306 9.463105 10.596735 10.576999 40 H 5.888123 6.118048 7.457735 8.466621 8.308274 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976793 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321162 3.652276 4.735096 5.441104 5.223922 47 H 4.005066 4.724220 5.637664 5.959447 5.405798 48 H 2.663180 3.187431 3.925584 4.235471 3.849013 31 32 33 34 35 31 C 0.000000 32 H 6.483091 0.000000 33 H 3.099036 4.160671 0.000000 34 H 4.432176 4.992598 4.943466 0.000000 35 H 2.826887 7.117660 4.779485 3.483022 0.000000 36 H 7.847487 8.722826 8.547679 5.226740 5.203740 37 H 9.140240 8.363628 9.278255 5.640310 6.814244 38 H 11.037462 9.107757 10.902366 7.027943 8.939604 39 H 9.436724 7.355920 9.471047 5.015973 8.079450 40 H 7.118463 6.432031 7.550252 2.749082 5.623586 41 H 3.368667 5.273189 4.193582 3.168536 4.519165 42 H 3.389583 7.994777 4.818562 6.929466 6.058260 43 H 2.135477 8.013888 4.107961 6.553552 4.569804 44 H 2.800645 5.152353 2.688994 3.638213 2.564084 45 H 4.101926 4.590902 3.792130 2.551069 3.022424 46 H 4.247330 7.394415 6.229614 2.649473 3.061933 47 H 4.426931 8.580169 6.823546 3.884174 2.514479 48 H 3.065670 7.872807 5.720510 3.745646 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306846 0.000000 38 H 4.709204 2.457821 0.000000 39 H 6.300258 4.958166 4.303582 0.000000 40 H 4.761555 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808585 10.093148 7.332166 5.429165 42 H 11.086561 12.243701 13.920562 11.572729 9.485708 43 H 9.717752 11.163479 13.134149 11.540340 9.228528 44 H 6.028973 7.106489 9.059776 8.294945 6.099161 45 H 4.822914 5.523293 7.340195 6.664955 4.587887 46 H 5.806155 6.871087 8.446836 6.371407 4.035811 47 H 5.371776 6.958750 8.857334 7.538864 5.152545 48 H 6.700819 8.106798 9.918425 8.081803 5.696720 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976518 4.522264 0.000000 45 H 4.562975 7.192362 6.079097 1.773114 0.000000 46 H 3.491169 6.396886 6.059438 4.762531 4.399949 47 H 4.892506 6.874091 5.986095 4.910845 4.820450 48 H 3.549987 5.132952 4.547079 4.414829 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918453125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000014 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2790 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1352 735. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000093 -0.000000338 -0.000000218 2 9 0.000000115 0.000000413 0.000000255 3 9 0.000000363 0.000001079 0.000000321 4 8 0.000000098 0.000000172 -0.000000138 5 7 -0.000000144 -0.000000065 0.000000401 6 7 -0.000000070 0.000000066 0.000000852 7 7 -0.000000196 0.000000180 0.000000947 8 7 -0.000000051 -0.000000183 -0.000000382 9 7 -0.000000419 -0.000001057 -0.000000555 10 6 -0.000000026 -0.000000048 0.000000575 11 6 0.000000040 0.000000462 0.000000882 12 6 0.000000124 -0.000000018 0.000000235 13 6 0.000000146 0.000000295 0.000000184 14 6 0.000000146 0.000000049 -0.000000177 15 6 0.000000163 0.000000328 -0.000000343 16 6 0.000000016 -0.000000149 -0.000000288 17 6 -0.000000193 -0.000000487 -0.000000522 18 6 -0.000000231 -0.000000504 -0.000000126 19 6 -0.000000266 -0.000001039 -0.000000476 20 6 -0.000000204 -0.000000564 -0.000000395 21 6 -0.000000309 -0.000000824 -0.000000471 22 6 -0.000000288 -0.000000990 -0.000000510 23 6 -0.000000328 -0.000000831 -0.000000375 24 6 -0.000000261 -0.000000553 -0.000000500 25 6 -0.000000067 -0.000000522 -0.000000389 26 6 0.000000216 0.000000500 0.000000170 27 6 0.000000301 0.000000621 0.000000191 28 6 0.000000302 0.000000920 0.000000233 29 6 0.000000403 0.000000986 0.000000366 30 6 0.000000306 0.000000798 0.000000370 31 6 0.000000123 0.000000632 0.000000145 32 1 -0.000000161 -0.000000024 0.000000880 33 1 0.000000036 0.000000379 0.000000793 34 1 -0.000000001 -0.000000008 0.000000089 35 1 0.000000078 0.000000207 -0.000000128 36 1 -0.000000182 -0.000000753 -0.000000491 37 1 -0.000000332 -0.000000927 -0.000000419 38 1 -0.000000417 -0.000001169 -0.000000474 39 1 -0.000000129 -0.000000511 -0.000000422 40 1 -0.000000060 -0.000000271 -0.000000396 41 1 0.000000212 0.000000613 0.000000175 42 1 0.000000433 0.000001166 0.000000445 43 1 0.000000294 0.000000868 0.000000403 44 1 -0.000000032 0.000000090 0.000000319 45 1 -0.000000157 -0.000000098 0.000000312 46 1 0.000000220 0.000000328 -0.000000426 47 1 0.000000201 0.000000261 -0.000000570 48 1 0.000000275 0.000000517 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001169 RMS 0.000000454 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 0.000000041 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= 2.23D-11 DEPred=-8.61D-12 R=-2.59D+00 Trust test=-2.59D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 Eigenvalues --- 0.00219 0.00304 0.00329 0.00409 0.00776 Eigenvalues --- 0.00960 0.00966 0.01172 0.01458 0.01658 Eigenvalues --- 0.01805 0.01902 0.02033 0.02072 0.02078 Eigenvalues --- 0.02139 0.02152 0.02174 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02241 Eigenvalues --- 0.02263 0.02268 0.02290 0.02300 0.02422 Eigenvalues --- 0.02453 0.02505 0.03160 0.04631 0.04740 Eigenvalues --- 0.04892 0.05045 0.05489 0.05563 0.05593 Eigenvalues --- 0.05814 0.05942 0.06072 0.06670 0.07400 Eigenvalues --- 0.07574 0.08476 0.08848 0.09808 0.12753 Eigenvalues --- 0.15078 0.15321 0.15843 0.15914 0.15942 Eigenvalues --- 0.15969 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16046 0.16053 0.16147 0.17033 0.18508 Eigenvalues --- 0.19080 0.19593 0.20979 0.21723 0.22130 Eigenvalues --- 0.22228 0.22841 0.23019 0.23479 0.23841 Eigenvalues --- 0.24105 0.24501 0.24755 0.24917 0.25015 Eigenvalues --- 0.25063 0.25331 0.25742 0.25990 0.26881 Eigenvalues --- 0.27263 0.28616 0.29481 0.30393 0.31034 Eigenvalues --- 0.32934 0.33632 0.34453 0.34504 0.34521 Eigenvalues --- 0.34661 0.34698 0.34728 0.34830 0.35355 Eigenvalues --- 0.35420 0.35463 0.35483 0.35502 0.35512 Eigenvalues --- 0.35730 0.35917 0.36016 0.36540 0.37193 Eigenvalues --- 0.39625 0.41003 0.41646 0.42220 0.42493 Eigenvalues --- 0.42890 0.44044 0.45485 0.45956 0.46667 Eigenvalues --- 0.46863 0.47021 0.47042 0.47588 0.47880 Eigenvalues --- 0.48088 0.48650 0.49398 0.51165 0.51426 Eigenvalues --- 0.52761 0.53928 0.54363 0.56555 0.59704 Eigenvalues --- 0.64391 0.67736 1.26755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.94029822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19199916D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10934 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14049 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11195 0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 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3.14116 D85 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.676076D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974694 6.690762 2 9 0 -2.005712 10.809886 2.800685 3 9 0 2.376884 9.376347 -0.045204 4 8 0 1.082205 8.429156 4.468246 5 7 0 1.113723 11.197466 5.094416 6 7 0 2.110731 10.925704 5.960568 7 7 0 2.709665 12.600576 4.564306 8 7 0 -0.487484 7.381426 6.489831 9 7 0 3.762022 4.214160 11.976207 10 6 0 3.041269 11.791818 5.602522 11 6 0 1.488453 12.192844 4.270744 12 6 0 -0.111224 10.433393 5.111896 13 6 0 -0.056026 9.193827 4.178893 14 6 0 -1.351084 8.339118 4.375555 15 6 0 -1.359634 7.114137 3.454090 16 6 0 -1.472871 7.892051 5.805472 17 6 0 -2.183144 7.278345 8.048182 18 6 0 -0.863338 7.033939 7.768629 19 6 0 2.979134 4.695365 11.264640 20 6 0 0.124099 6.441114 8.680367 21 6 0 -0.114186 6.366102 10.060065 22 6 0 0.815957 5.792543 10.910350 23 6 0 2.015207 5.286087 10.390444 24 6 0 2.268730 5.363307 9.014988 25 6 0 1.329038 5.936199 8.173047 26 6 0 0.063086 9.648904 2.729765 27 6 0 1.179773 9.297356 1.971190 28 6 0 1.290970 9.730393 0.659124 29 6 0 0.322974 10.513904 0.051133 30 6 0 -0.795759 10.871924 0.795768 31 6 0 -0.904813 10.438425 2.106543 32 1 0 3.992242 11.844993 6.115369 33 1 0 0.847736 12.585391 3.493334 34 1 0 0.913500 7.994714 5.326202 35 1 0 -2.211898 8.970711 4.138445 36 1 0 -2.733200 7.070680 8.954776 37 1 0 -1.027589 6.775004 10.479591 38 1 0 0.624872 5.741265 11.976804 39 1 0 3.197436 4.972027 8.613621 40 1 0 1.520210 5.990311 7.107173 41 1 0 1.956275 8.687228 2.415418 42 1 0 0.444784 10.833873 -0.977525 43 1 0 -1.585663 11.482753 0.372737 44 1 0 -0.939446 11.086308 4.831000 45 1 0 -0.257528 10.108589 6.143626 46 1 0 -0.475112 6.499508 3.636290 47 1 0 -2.250840 6.507576 3.634408 48 1 0 -1.360413 7.421569 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436660 3.891311 5.597120 2.838419 0.000000 6 N 5.915078 5.190702 6.208111 3.085068 1.348369 7 N 7.622594 5.343381 5.635066 4.478683 2.190152 8 N 2.553890 5.260148 7.408846 2.765586 4.367288 9 N 9.343900 12.687024 13.156030 9.017599 10.155742 10 C 7.197945 5.855468 6.178407 4.053642 2.080111 11 C 6.593027 4.035200 5.229663 3.790698 1.345227 12 C 4.083229 3.012064 5.822689 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713297 3.808269 5.596805 2.953026 5.047944 16 C 1.735557 4.222136 7.159201 2.933439 4.256975 17 C 1.713547 6.327676 9.523569 4.980242 5.912155 18 C 2.541054 6.343758 8.777352 4.077289 5.328708 19 C 8.184603 11.570420 12.255076 7.983139 9.155803 20 C 3.980310 7.628429 9.477670 4.755232 6.038317 21 C 4.696555 8.719157 10.834365 6.079143 7.036157 22 C 6.070422 9.944960 11.632038 6.965868 7.945246 23 C 6.760362 10.211983 11.214446 6.769180 7.987802 24 C 6.292555 9.303421 9.909757 5.610716 7.123365 25 C 4.977691 7.983462 8.970633 4.472282 6.099611 26 C 5.258509 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645483 3.656408 28 C 7.586999 4.076726 1.341878 4.030659 4.674991 29 C 7.831495 3.615303 2.349865 4.943025 5.150461 30 C 6.916895 2.342547 3.606890 4.793846 4.714921 31 C 5.596668 1.353438 4.065411 3.682804 3.684836 32 H 7.980654 6.930659 6.830539 4.780091 3.122100 33 H 6.782817 3.431377 5.015726 4.275479 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217364 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237661 10.603241 6.044147 6.836048 37 H 4.420604 8.729411 11.363483 6.582075 7.289958 38 H 6.768008 10.807963 12.681169 7.988263 8.796383 39 H 7.118212 9.743900 9.749184 5.797420 7.448674 40 H 4.920739 7.362491 7.959625 3.619909 5.597399 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865273 4.503374 2.593572 5.987103 6.119490 43 H 7.356766 2.554236 4.507039 5.763260 5.446314 44 H 4.151762 2.309873 6.139982 3.358440 2.072980 45 H 3.489190 3.837085 6.765938 2.724385 2.041280 46 H 4.206829 4.649767 5.473891 2.615516 5.169268 47 H 3.464309 4.389197 6.571547 3.936616 5.953736 48 H 4.608593 3.471786 4.877947 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426369 6.416303 0.000000 9 N 9.162942 11.241695 7.628250 0.000000 10 C 1.320702 1.357182 5.717602 9.927953 0.000000 11 C 2.201903 1.320524 5.654946 11.322662 2.084632 12 C 2.428930 3.599160 3.369686 10.039904 3.467600 13 C 3.296755 4.404943 2.968398 10.008630 4.285967 14 C 4.602919 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920461 3.169828 10.357013 6.772326 16 C 4.697798 6.419058 1.303868 8.888698 5.968821 17 C 6.008221 8.025155 2.305287 7.756521 7.324424 18 C 5.221111 7.349931 1.377438 6.859215 6.524982 19 C 8.228270 10.366265 6.483145 1.162239 9.078716 20 C 5.608525 7.846405 2.461030 5.390397 6.827374 21 C 6.522737 8.777595 3.730523 4.829850 7.698375 22 C 7.247490 9.497775 4.874884 3.508082 8.313625 23 C 7.172043 9.376988 5.086127 2.591339 8.142575 24 C 6.347811 8.507706 4.248051 3.509883 7.318982 25 C 5.513734 7.703444 2.867342 4.832066 6.620242 26 C 4.032513 4.368328 4.425232 11.345275 4.659871 27 C 4.408325 4.469460 5.183498 11.515523 4.782685 28 C 5.496006 5.049860 6.532816 12.830094 5.634732 29 C 6.187655 5.515362 7.205976 13.918377 6.311902 30 C 5.926697 5.429375 6.685878 13.787727 6.218832 31 C 4.917769 4.876469 5.360281 12.567064 5.442895 32 H 2.099795 2.149816 6.334951 9.624554 1.081753 33 H 3.230629 2.148021 6.151671 12.269056 3.144841 34 H 3.229007 5.002066 1.921695 8.162673 4.361394 35 H 5.082052 6.130176 3.320910 10.942715 6.139864 36 H 6.876783 8.915198 3.348994 7.712111 8.177484 37 H 6.891947 9.104667 4.071566 5.633663 8.093815 38 H 8.079683 10.312208 5.833896 3.489092 9.114803 39 H 6.608017 8.650412 4.888182 3.492866 7.456585 40 H 5.101129 7.181683 2.519354 5.646940 6.183451 41 H 4.195560 4.527649 4.927263 10.708770 4.579664 42 H 7.135892 6.242020 8.279488 14.920585 7.138376 43 H 6.722908 6.104803 7.446188 14.699344 6.989612 44 H 3.256578 3.959817 4.084378 10.971974 4.115712 45 H 2.511939 4.184314 2.758651 9.215209 3.742742 46 H 5.628504 6.944569 2.986742 9.629659 6.651281 47 H 6.629794 7.911761 3.467921 10.535649 7.733247 48 H 6.080009 6.931681 4.176793 11.319266 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204301 4.782150 4.813013 3.912257 4.670204 18 C 6.661863 4.379520 4.266505 3.668016 4.343729 19 C 10.360931 8.962787 8.925030 8.915561 9.256353 20 C 7.374864 5.359818 5.279501 4.930516 5.474339 21 C 8.368728 6.405251 6.525917 6.142993 6.763845 22 C 9.246646 7.484599 7.592206 7.340617 7.878808 23 C 9.242915 7.673300 7.625208 7.538688 7.927441 24 C 8.352200 6.826718 6.592813 6.594153 6.866878 25 C 7.375566 5.627589 5.337022 5.232401 5.557432 26 C 3.298169 2.514032 1.523567 2.534569 2.995633 27 C 3.710401 3.580682 2.532167 3.620004 3.662516 28 C 4.375667 4.720967 3.806715 4.767384 4.656429 29 C 4.688528 5.079993 4.350247 5.121795 5.096047 30 C 4.363245 4.392022 3.848214 4.420222 4.637412 31 C 3.672802 3.108368 2.562050 3.123245 3.615748 32 H 3.129313 4.453988 5.212206 6.623387 7.622728 33 H 1.081194 2.858398 3.576238 4.862506 5.899884 34 H 4.366790 2.653892 1.922023 2.480058 3.073655 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123981 5.740237 5.872314 4.948580 5.669755 37 H 8.615871 6.560159 6.818610 6.309546 7.041515 38 H 10.087220 8.347746 8.555187 8.272378 8.857748 39 H 8.597755 7.282570 6.933644 7.070187 7.209458 40 H 6.820392 5.136505 4.617559 4.606839 4.785551 41 H 3.993799 3.820293 2.723204 3.860303 3.814277 42 H 5.520904 6.127853 5.434079 6.172877 6.060658 43 H 5.014866 5.072943 4.697425 5.095098 5.350760 44 H 2.726353 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730013 4.173125 46 H 6.055756 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157097 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760421 27 C 4.869612 7.232942 6.550393 10.525409 7.367877 28 C 6.123987 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983443 8.548522 12.909428 9.544152 30 C 5.868156 8.211951 7.959615 12.727803 9.090935 31 C 4.526454 6.850058 6.606924 11.486450 7.762236 32 H 6.751980 7.919939 7.032507 8.868966 7.123457 33 H 5.723516 7.622179 7.212804 11.277791 8.073481 34 H 2.436186 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826330 2.738688 2.728250 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881281 4.631995 2.674342 3.407062 40 H 3.777509 4.032290 2.684769 4.592372 2.151113 41 H 4.887107 7.130762 6.272197 9.761657 6.903005 42 H 7.638113 10.050432 9.625274 13.927485 10.614803 43 H 6.513100 8.771914 8.660999 13.621291 9.867022 44 H 3.381924 5.137862 5.005711 9.878823 6.125894 45 H 2.550381 3.917347 3.530030 8.124270 4.475607 46 H 2.764064 4.794658 4.184801 8.566123 5.079879 47 H 2.689893 4.481079 4.392494 9.426409 5.577316 48 H 3.434239 5.704171 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033773 9.075258 9.029449 7.920558 6.709406 27 C 8.700372 9.608572 9.363336 8.141109 7.055684 28 C 10.083185 10.991812 10.722638 9.478815 8.417624 29 C 10.843159 11.851450 11.708760 10.519758 9.377261 30 C 10.324445 11.432519 11.452550 10.358162 9.126904 31 C 8.970363 10.102093 10.183129 9.140832 7.877981 32 H 7.902001 8.349418 8.074910 7.306882 6.800039 33 H 9.095428 10.057630 10.110042 9.201434 8.145128 34 H 5.110575 6.003480 5.847817 4.729492 3.537609 35 H 6.800733 8.070152 8.398355 7.541224 6.166401 36 H 2.928707 4.249049 5.271934 5.285646 4.289514 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253185 9.046734 8.670195 7.395973 6.411855 42 H 11.920647 12.917986 12.746564 11.537079 10.416434 43 H 11.053944 12.214236 12.317442 11.269094 10.005227 44 H 7.092568 8.250084 8.560371 7.781445 6.545144 45 H 5.418971 6.519377 6.815960 6.094620 4.903527 46 H 6.435289 7.421496 7.300183 6.144104 4.914716 47 H 6.773063 7.928168 8.083021 7.119446 5.808722 48 H 7.826869 8.928788 8.928318 7.816190 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632353 5.619133 6.445077 7.211816 7.222879 33 H 3.133954 3.638453 4.047247 4.051565 3.593592 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207200 37 H 8.337187 9.144813 10.514353 11.160472 10.517363 38 H 10.054500 10.633250 12.018599 12.848769 12.383756 39 H 8.143530 8.179323 9.463122 10.596751 10.577013 40 H 5.888141 6.118068 7.457754 8.466638 8.308290 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428808 46 H 3.321165 3.652281 4.735101 5.441109 5.223926 47 H 4.005068 4.724222 5.637666 5.959449 5.405799 48 H 2.663181 3.187432 3.925587 4.235474 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483076 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432177 4.992603 4.943485 0.000000 35 H 2.826885 7.117660 4.779481 3.483023 0.000000 36 H 7.847483 8.722835 8.547660 5.226740 5.203741 37 H 9.140222 8.363607 9.278213 5.640296 6.814239 38 H 11.037450 9.107749 10.902339 7.027933 8.939600 39 H 9.436737 7.355993 9.471100 5.015986 8.079453 40 H 7.118479 6.432100 7.550306 2.749106 5.623589 41 H 3.368667 5.273166 4.193618 3.168536 4.519165 42 H 3.389583 7.994747 4.818585 6.929466 6.058258 43 H 2.135477 8.013867 4.107963 6.553553 4.569801 44 H 2.800645 5.152355 2.688981 3.638212 2.564081 45 H 4.101927 4.590909 3.792124 2.551069 3.022429 46 H 4.247333 7.394409 6.229633 2.649469 3.061933 47 H 4.426932 8.580167 6.823555 3.884172 2.514479 48 H 3.065672 7.872797 5.720526 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306858 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300252 4.958166 4.303582 0.000000 40 H 4.761548 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808572 10.093138 7.332184 5.429188 42 H 11.086560 12.243685 13.920551 11.572745 9.485725 43 H 9.717748 11.163461 13.134136 11.540353 9.228542 44 H 6.028959 7.106454 9.059751 8.294965 6.099184 45 H 4.822904 5.523258 7.340171 6.664977 4.587917 46 H 5.806160 6.871092 8.446838 6.371391 4.035792 47 H 5.371785 6.958764 8.857343 7.538845 5.152522 48 H 6.700825 8.106801 9.918426 8.081791 5.696708 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976519 4.522264 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491173 6.396892 6.059442 4.762527 4.399947 47 H 4.892508 6.874093 5.986095 4.910842 4.820452 48 H 3.549987 5.132955 4.547083 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917132829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000013 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1282 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 460. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3130 1505. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000064 -0.000000326 -0.000000349 2 9 0.000000142 0.000000423 0.000000234 3 9 0.000000419 0.000001052 0.000000294 4 8 0.000000122 0.000000222 0.000000002 5 7 -0.000000083 0.000000088 0.000000653 6 7 -0.000000119 -0.000000009 0.000000494 7 7 0.000000109 0.000000213 0.000001001 8 7 -0.000000059 -0.000000178 -0.000000308 9 7 -0.000000382 -0.000001086 -0.000000534 10 6 -0.000000118 0.000000111 0.000000800 11 6 -0.000000054 0.000000150 0.000000717 12 6 -0.000000033 0.000000047 0.000000306 13 6 0.000000016 0.000000256 0.000000028 14 6 0.000000084 0.000000133 -0.000000173 15 6 0.000000196 0.000000326 -0.000000381 16 6 0.000000019 -0.000000125 -0.000000211 17 6 -0.000000195 -0.000000535 -0.000000419 18 6 -0.000000113 -0.000000456 -0.000000394 19 6 -0.000000331 -0.000000980 -0.000000482 20 6 -0.000000164 -0.000000603 -0.000000393 21 6 -0.000000299 -0.000000860 -0.000000423 22 6 -0.000000325 -0.000000993 -0.000000468 23 6 -0.000000276 -0.000000858 -0.000000465 24 6 -0.000000158 -0.000000601 -0.000000380 25 6 -0.000000165 -0.000000430 -0.000000413 26 6 0.000000172 0.000000469 0.000000183 27 6 0.000000226 0.000000673 0.000000210 28 6 0.000000293 0.000000913 0.000000332 29 6 0.000000377 0.000000971 0.000000355 30 6 0.000000283 0.000000822 0.000000342 31 6 0.000000221 0.000000562 0.000000280 32 1 -0.000000159 -0.000000014 0.000000876 33 1 0.000000003 0.000000395 0.000000744 34 1 0.000000003 0.000000013 0.000000015 35 1 0.000000098 0.000000171 -0.000000104 36 1 -0.000000235 -0.000000717 -0.000000503 37 1 -0.000000334 -0.000000968 -0.000000425 38 1 -0.000000419 -0.000001185 -0.000000489 39 1 -0.000000143 -0.000000485 -0.000000432 40 1 -0.000000051 -0.000000265 -0.000000367 41 1 0.000000229 0.000000598 0.000000147 42 1 0.000000420 0.000001179 0.000000427 43 1 0.000000303 0.000000877 0.000000386 44 1 -0.000000028 0.000000087 0.000000382 45 1 -0.000000072 -0.000000151 0.000000230 46 1 0.000000191 0.000000307 -0.000000434 47 1 0.000000193 0.000000255 -0.000000567 48 1 0.000000261 0.000000510 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001185 RMS 0.000000451 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 0.000000021 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 106 DE= -2.46D-11 DEPred=-9.68D-12 R= 2.54D+00 Trust test= 2.54D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 Eigenvalues --- 0.00214 0.00311 0.00327 0.00396 0.00770 Eigenvalues --- 0.00957 0.00964 0.01184 0.01459 0.01660 Eigenvalues --- 0.01805 0.01902 0.02034 0.02073 0.02078 Eigenvalues --- 0.02139 0.02152 0.02174 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02241 Eigenvalues --- 0.02263 0.02267 0.02290 0.02301 0.02423 Eigenvalues --- 0.02447 0.02505 0.03159 0.04629 0.04744 Eigenvalues --- 0.04893 0.05046 0.05489 0.05559 0.05595 Eigenvalues --- 0.05751 0.05923 0.06076 0.06667 0.07380 Eigenvalues --- 0.07596 0.08485 0.08859 0.09811 0.12760 Eigenvalues --- 0.15074 0.15322 0.15835 0.15914 0.15943 Eigenvalues --- 0.15969 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16043 0.16052 0.16147 0.17042 0.18485 Eigenvalues --- 0.19151 0.19601 0.20988 0.21721 0.22131 Eigenvalues --- 0.22223 0.22824 0.23019 0.23482 0.23840 Eigenvalues --- 0.24106 0.24512 0.24763 0.24915 0.25014 Eigenvalues --- 0.25062 0.25337 0.25746 0.26002 0.26882 Eigenvalues --- 0.27268 0.28620 0.29482 0.30412 0.31066 Eigenvalues --- 0.32954 0.33638 0.34454 0.34493 0.34521 Eigenvalues --- 0.34662 0.34680 0.34726 0.34832 0.35354 Eigenvalues --- 0.35420 0.35463 0.35482 0.35503 0.35512 Eigenvalues --- 0.35729 0.35921 0.36019 0.36516 0.37156 Eigenvalues --- 0.39642 0.40997 0.41689 0.42245 0.42507 Eigenvalues --- 0.42920 0.44072 0.45494 0.45985 0.46659 Eigenvalues --- 0.46876 0.47028 0.47039 0.47595 0.47846 Eigenvalues --- 0.48088 0.48673 0.49499 0.51323 0.51447 Eigenvalues --- 0.52736 0.53942 0.54337 0.56550 0.59686 Eigenvalues --- 0.64411 0.67696 1.26748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-8.03697833D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14220872D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -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 0.000073 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.673404D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.974690 6.690761 2 9 0 -2.005713 10.809890 2.800684 3 9 0 2.376879 9.376341 -0.045207 4 8 0 1.082202 8.429157 4.468246 5 7 0 1.113727 11.197463 5.094418 6 7 0 2.110726 10.925703 5.960580 7 7 0 2.709682 12.600558 4.564306 8 7 0 -0.487485 7.381430 6.489832 9 7 0 3.762028 4.214171 11.976207 10 6 0 3.041272 11.791809 5.602534 11 6 0 1.488470 12.192830 4.270738 12 6 0 -0.111224 10.433396 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351088 8.339121 4.375556 15 6 0 -1.359641 7.114142 3.454090 16 6 0 -1.472872 7.892053 5.805473 17 6 0 -2.183146 7.278340 8.048180 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979139 4.695374 11.264640 20 6 0 0.124100 6.441116 8.680366 21 6 0 -0.114194 6.366086 10.060062 22 6 0 0.815951 5.792529 10.910347 23 6 0 2.015211 5.286094 10.390444 24 6 0 2.268741 5.363331 9.014990 25 6 0 1.329048 5.936220 8.173049 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179769 9.297354 1.971189 28 6 0 1.290965 9.730390 0.659122 29 6 0 0.322970 10.513902 0.051131 30 6 0 -0.795761 10.871925 0.795767 31 6 0 -0.904815 10.438427 2.106543 32 1 0 3.992241 11.844983 6.115388 33 1 0 0.847761 12.585373 3.493319 34 1 0 0.913497 7.994716 5.326202 35 1 0 -2.211901 8.970716 4.138448 36 1 0 -2.733202 7.070673 8.954774 37 1 0 -1.027604 6.774971 10.479588 38 1 0 0.624859 5.741237 11.976799 39 1 0 3.197454 4.972066 8.613624 40 1 0 1.520226 5.990345 7.107177 41 1 0 1.956270 8.687224 2.415416 42 1 0 0.444780 10.833870 -0.977528 43 1 0 -1.585664 11.482755 0.372736 44 1 0 -0.939443 11.086313 4.830998 45 1 0 -0.257530 10.108592 6.143624 46 1 0 -0.475119 6.499511 3.636288 47 1 0 -2.250848 6.507582 3.634410 48 1 0 -1.360422 7.421574 2.405473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907971 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436665 3.891314 5.597122 2.838415 0.000000 6 N 5.915077 5.190705 6.208127 3.085071 1.348369 7 N 7.622600 5.343388 5.635064 4.478672 2.190152 8 N 2.553890 5.260149 7.408844 2.765584 4.367283 9 N 9.343900 12.687024 13.156027 9.017598 10.155732 10 C 7.197945 5.855475 6.178420 4.053639 2.080111 11 C 6.593036 4.035207 5.229652 3.790685 1.345227 12 C 4.083236 3.012064 5.822690 2.419818 1.443817 13 C 4.030936 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875091 2.436718 3.842159 15 C 3.713292 3.808268 5.596803 2.953028 5.047943 16 C 1.735557 4.222138 7.159200 2.933438 4.256974 17 C 1.713547 6.327681 9.523568 4.980242 5.912157 18 C 2.541054 6.343760 8.777350 4.077289 5.328707 19 C 8.184604 11.570420 12.255073 7.983138 9.155794 20 C 3.980310 7.628430 9.477668 4.755231 6.038313 21 C 4.696554 8.719164 10.834369 6.079148 7.036165 22 C 6.070422 9.944965 11.632040 6.965871 7.945251 23 C 6.760363 10.211983 11.214443 6.769179 7.987794 24 C 6.292556 9.303417 9.909749 5.610709 7.123345 25 C 4.977692 7.983457 8.970625 4.472274 6.099590 26 C 5.258511 2.373359 3.623314 2.355569 3.015539 27 C 6.417900 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341878 4.030659 4.674994 29 C 7.831497 3.615303 2.349865 4.943025 5.150465 30 C 6.916898 2.342547 3.606890 4.793846 4.714925 31 C 5.596671 1.353438 4.065411 3.682803 3.684840 32 H 7.980652 6.930666 6.830558 4.780091 3.122100 33 H 6.782831 3.431384 5.015701 4.275462 2.135545 34 H 4.110054 4.777576 5.736062 0.976365 3.217360 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237666 10.603239 6.044148 6.836052 37 H 4.420603 8.729423 11.363491 6.582085 7.289978 38 H 6.768007 10.807971 12.681174 7.988270 8.796395 39 H 7.118213 9.743891 9.749171 5.797408 7.448644 40 H 4.920741 7.362482 7.959611 3.619893 5.597366 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865274 4.503374 2.593573 5.987103 6.119494 43 H 7.356769 2.554236 4.507039 5.763260 5.446318 44 H 4.151773 2.309873 6.139981 3.358440 2.072981 45 H 3.489196 3.837083 6.765939 2.724385 2.041279 46 H 4.206825 4.649766 5.473887 2.615518 5.169267 47 H 3.464302 4.389197 6.571545 3.936617 5.953736 48 H 4.608589 3.471783 4.877946 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426362 6.416293 0.000000 9 N 9.162927 11.241673 7.628251 0.000000 10 C 1.320702 1.357182 5.717593 9.927930 0.000000 11 C 2.201903 1.320524 5.654939 11.322646 2.084632 12 C 2.428929 3.599160 3.369685 10.039902 3.467600 13 C 3.296759 4.404940 2.968398 10.008630 4.285968 14 C 4.602919 5.889424 2.476519 10.046347 5.720083 15 C 5.731836 6.920458 3.169830 10.357017 6.772327 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008217 8.025157 2.305287 7.756522 7.324421 18 C 5.221104 7.349925 1.377438 6.859216 6.524973 19 C 8.228256 10.366244 6.483146 1.162239 9.078695 20 C 5.608515 7.846395 2.461030 5.390397 6.827362 21 C 6.522740 8.777599 3.730525 4.829850 7.698376 22 C 7.247490 9.497774 4.874885 3.508082 8.313621 23 C 7.172030 9.376969 5.086128 2.591339 8.142556 24 C 6.347785 8.507672 4.248050 3.509883 7.318948 25 C 5.513708 7.703413 2.867341 4.832066 6.620210 26 C 4.032522 4.368329 4.425231 11.345274 4.659878 27 C 4.408338 4.469458 5.183496 11.515520 4.782694 28 C 5.496020 5.049860 6.532815 12.830091 5.634744 29 C 6.187668 5.515367 7.205975 13.918375 6.311916 30 C 5.926707 5.429382 6.685878 13.787726 6.218844 31 C 4.917777 4.876474 5.360281 12.567063 5.442904 32 H 2.099795 2.149816 6.334940 9.624525 1.081753 33 H 3.230629 2.148021 6.151666 12.269042 3.144841 34 H 3.229006 5.002054 1.921693 8.162672 4.361388 35 H 5.082051 6.130178 3.320910 10.942715 6.139864 36 H 6.876779 8.915202 3.348994 7.712113 8.177481 37 H 6.891961 9.104687 4.071569 5.633662 8.093829 38 H 8.079689 10.312217 5.833897 3.489092 9.114808 39 H 6.607981 8.650364 4.888180 3.492866 7.456538 40 H 5.101091 7.181637 2.519352 5.646940 6.183406 41 H 4.195573 4.527642 4.927261 10.708768 4.579672 42 H 7.135905 6.242026 8.279488 14.920583 7.138391 43 H 6.722917 6.104813 7.446189 14.699343 6.989624 44 H 3.256576 3.959820 4.084380 10.971973 4.115712 45 H 2.511934 4.184315 2.758650 9.215209 3.742739 46 H 5.628508 6.944563 2.986745 9.629665 6.651282 47 H 6.629795 7.911758 3.467924 10.535654 7.733246 48 H 6.080015 6.931680 4.176795 11.319271 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879772 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204307 4.782155 4.813015 3.912256 4.670202 18 C 6.661861 4.379522 4.266506 3.668016 4.343729 19 C 10.360917 8.962785 8.925030 8.915562 9.256357 20 C 7.374859 5.359820 5.279502 4.930517 5.474341 21 C 8.368736 6.405262 6.525923 6.142996 6.763844 22 C 9.246650 7.484608 7.592211 7.340619 7.878809 23 C 9.242903 7.673300 7.625208 7.538689 7.927445 24 C 8.352174 6.826709 6.592808 6.594152 6.866885 25 C 7.375541 5.627578 5.337016 5.232401 5.557438 26 C 3.298164 2.514032 1.523566 2.534569 2.995632 27 C 3.710391 3.580683 2.532167 3.620003 3.662515 28 C 4.375659 4.720968 3.806714 4.767384 4.656427 29 C 4.688525 5.079993 4.350247 5.121795 5.096046 30 C 4.363247 4.392022 3.848214 4.420222 4.637411 31 C 3.672803 3.108368 2.562049 3.123245 3.615746 32 H 3.129313 4.453988 5.212208 6.623386 7.622730 33 H 1.081194 2.858399 3.576229 4.862503 5.899876 34 H 4.366779 2.653892 1.922022 2.480058 3.073657 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123989 5.740243 5.872316 4.948580 5.669751 37 H 8.615894 6.560179 6.818621 6.309549 7.041512 38 H 10.087232 8.347760 8.555194 8.272380 8.857747 39 H 8.597716 7.282554 6.933634 7.070186 7.209466 40 H 6.820352 5.136485 4.617546 4.606837 4.785561 41 H 3.993786 3.820294 2.723204 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060656 43 H 5.014871 5.072943 4.697425 5.095098 5.350758 44 H 2.726358 1.091399 2.187958 2.814950 4.224996 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055748 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451888 2.423444 25 C 4.157097 3.761966 2.484976 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550392 10.525407 7.367876 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909426 9.544152 30 C 5.868157 8.211954 7.959616 12.727802 9.090936 31 C 4.526455 6.850061 6.606926 11.486449 7.762237 32 H 6.751975 7.919932 7.032496 8.868939 7.123441 33 H 5.723517 7.622189 7.212805 11.277779 8.073478 34 H 2.436185 4.184681 3.169492 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032293 2.684770 4.592372 2.151113 41 H 4.887105 7.130761 6.272195 9.761655 6.903003 42 H 7.638113 10.050433 9.625274 13.927483 10.614803 43 H 6.513102 8.771918 8.661001 13.621290 9.867023 44 H 3.381929 5.137871 5.005717 9.878823 6.125898 45 H 2.550381 3.917353 3.530033 8.124270 4.475610 46 H 2.764064 4.794656 4.184802 8.566129 5.079882 47 H 2.689893 4.481074 4.392493 9.426414 5.577317 48 H 3.434239 5.704169 5.400073 10.234687 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033779 9.075262 9.029448 7.920552 6.709399 27 C 8.700376 9.608575 9.363334 8.141102 7.055677 28 C 10.083189 10.991815 10.722636 9.478807 8.417617 29 C 10.843163 11.851454 11.708759 10.519752 9.377255 30 C 10.324451 11.432524 11.452550 10.358157 9.126899 31 C 8.970369 10.102098 10.183129 9.140827 7.877976 32 H 7.901998 8.349410 8.074885 7.306843 6.800003 33 H 9.095439 10.057637 10.110033 9.201410 8.145106 34 H 5.110579 6.003484 5.847816 4.729486 3.537601 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928705 4.249048 5.271935 5.285649 4.289517 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253189 9.046737 8.670193 7.395965 6.411846 42 H 11.920652 12.917989 12.746562 11.537073 10.416427 43 H 11.053951 12.214241 12.317442 11.269089 10.005223 44 H 7.092581 8.250094 8.560372 7.781438 6.545137 45 H 5.418984 6.519387 6.815960 6.094612 4.903517 46 H 6.435289 7.421497 7.300188 6.144112 4.914724 47 H 6.773059 7.928166 8.083025 7.119455 5.808731 48 H 7.826870 8.928789 8.928322 7.816196 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632362 5.619146 6.445094 7.211833 7.222893 33 H 3.133941 3.638431 4.047225 4.051549 3.593585 34 H 3.193906 3.608862 4.993664 5.875491 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023516 9.207203 37 H 8.337197 9.144822 10.514362 11.160482 10.517374 38 H 10.054507 10.633256 12.018605 12.848775 12.383764 39 H 8.143520 8.179311 9.463110 10.596740 10.577003 40 H 5.888129 6.118054 7.457741 8.466626 8.308279 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921158 4.976793 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652278 4.735097 5.441106 5.223923 47 H 4.005067 4.724221 5.637665 5.959448 5.405798 48 H 2.663180 3.187432 3.925586 4.235472 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483086 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992598 4.943472 0.000000 35 H 2.826887 7.117659 4.779484 3.483022 0.000000 36 H 7.847486 8.722828 8.547673 5.226739 5.203740 37 H 9.140233 8.363618 9.278239 5.640304 6.814242 38 H 11.037457 9.107750 10.902354 7.027939 8.939602 39 H 9.436728 7.355940 9.471063 5.015977 8.079451 40 H 7.118468 6.432051 7.550270 2.749089 5.623587 41 H 3.368667 5.273179 4.193594 3.168536 4.519165 42 H 3.389583 7.994766 4.818570 6.929466 6.058259 43 H 2.135477 8.013881 4.107963 6.553552 4.569803 44 H 2.800645 5.152354 2.688989 3.638212 2.564083 45 H 4.101926 4.590905 3.792128 2.551069 3.022425 46 H 4.247331 7.394411 6.229620 2.649472 3.061933 47 H 4.426932 8.580167 6.823550 3.884174 2.514479 48 H 3.065670 7.872803 5.720516 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306851 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761552 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808580 10.093144 7.332171 5.429172 42 H 11.086561 12.243695 13.920558 11.572734 9.485713 43 H 9.717751 11.163472 13.134144 11.540344 9.228532 44 H 6.028969 7.106477 9.059766 8.294951 6.099168 45 H 4.822910 5.523280 7.340186 6.664962 4.587897 46 H 5.806157 6.871089 8.446838 6.371402 4.035805 47 H 5.371780 6.958756 8.857338 7.538858 5.152537 48 H 6.700821 8.106799 9.918426 8.081799 5.696716 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976518 4.522263 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491170 6.396888 6.059439 4.762529 4.399948 47 H 4.892507 6.874092 5.986095 4.910844 4.820451 48 H 3.549988 5.132953 4.547080 4.414828 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918693782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000007 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2794. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 2440 2230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2792 367. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000091 -0.000000316 -0.000000299 2 9 0.000000126 0.000000415 0.000000247 3 9 0.000000381 0.000001070 0.000000317 4 8 0.000000082 0.000000188 -0.000000031 5 7 -0.000000049 0.000000032 0.000000472 6 7 -0.000000108 -0.000000029 0.000000698 7 7 -0.000000137 0.000000206 0.000000947 8 7 -0.000000043 -0.000000221 -0.000000282 9 7 -0.000000412 -0.000001066 -0.000000554 10 6 -0.000000061 0.000000022 0.000000680 11 6 -0.000000011 0.000000364 0.000000801 12 6 0.000000034 0.000000039 0.000000285 13 6 0.000000116 0.000000234 0.000000138 14 6 0.000000113 0.000000110 -0.000000173 15 6 0.000000176 0.000000320 -0.000000372 16 6 -0.000000013 -0.000000122 -0.000000269 17 6 -0.000000143 -0.000000525 -0.000000468 18 6 -0.000000167 -0.000000477 -0.000000254 19 6 -0.000000149 -0.000001102 -0.000000345 20 6 -0.000000194 -0.000000580 -0.000000392 21 6 -0.000000305 -0.000000818 -0.000000504 22 6 -0.000000434 -0.000000925 -0.000000441 23 6 -0.000000353 -0.000000813 -0.000000478 24 6 -0.000000208 -0.000000568 -0.000000593 25 6 -0.000000156 -0.000000474 -0.000000392 26 6 0.000000190 0.000000501 0.000000181 27 6 0.000000270 0.000000643 0.000000201 28 6 0.000000328 0.000000906 0.000000262 29 6 0.000000369 0.000000990 0.000000366 30 6 0.000000295 0.000000810 0.000000353 31 6 0.000000172 0.000000593 0.000000203 32 1 -0.000000142 -0.000000026 0.000000890 33 1 0.000000042 0.000000372 0.000000801 34 1 0.000000015 0.000000027 -0.000000005 35 1 0.000000082 0.000000183 -0.000000120 36 1 -0.000000206 -0.000000735 -0.000000497 37 1 -0.000000318 -0.000000939 -0.000000415 38 1 -0.000000403 -0.000001175 -0.000000450 39 1 -0.000000114 -0.000000525 -0.000000422 40 1 -0.000000053 -0.000000282 -0.000000369 41 1 0.000000221 0.000000606 0.000000163 42 1 0.000000429 0.000001172 0.000000435 43 1 0.000000299 0.000000870 0.000000398 44 1 -0.000000024 0.000000077 0.000000349 45 1 -0.000000124 -0.000000123 0.000000272 46 1 0.000000208 0.000000316 -0.000000427 47 1 0.000000200 0.000000262 -0.000000567 48 1 0.000000269 0.000000512 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001175 RMS 0.000000451 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 0.000000033 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= 2.50D-11 DEPred=-3.67D-12 R=-6.81D+00 Trust test=-6.81D+00 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 Eigenvalues --- 0.00218 0.00303 0.00330 0.00417 0.00779 Eigenvalues --- 0.00961 0.00969 0.01174 0.01456 0.01659 Eigenvalues --- 0.01805 0.01902 0.02035 0.02073 0.02078 Eigenvalues --- 0.02139 0.02153 0.02174 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02241 Eigenvalues --- 0.02263 0.02268 0.02290 0.02298 0.02422 Eigenvalues --- 0.02456 0.02504 0.03160 0.04628 0.04739 Eigenvalues --- 0.04890 0.05043 0.05495 0.05564 0.05592 Eigenvalues --- 0.05779 0.05971 0.06079 0.06670 0.07392 Eigenvalues --- 0.07564 0.08493 0.08837 0.09810 0.12748 Eigenvalues --- 0.15050 0.15314 0.15847 0.15914 0.15942 Eigenvalues --- 0.15968 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16040 0.16052 0.16145 0.17038 0.18517 Eigenvalues --- 0.19048 0.19579 0.20903 0.21732 0.22124 Eigenvalues --- 0.22265 0.22847 0.23013 0.23484 0.23839 Eigenvalues --- 0.24109 0.24491 0.24754 0.24913 0.25006 Eigenvalues --- 0.25065 0.25328 0.25745 0.25985 0.26879 Eigenvalues --- 0.27233 0.28647 0.29482 0.30407 0.31047 Eigenvalues --- 0.32969 0.33648 0.34453 0.34494 0.34522 Eigenvalues --- 0.34659 0.34692 0.34726 0.34831 0.35353 Eigenvalues --- 0.35420 0.35463 0.35484 0.35502 0.35512 Eigenvalues --- 0.35731 0.35920 0.36021 0.36536 0.37175 Eigenvalues --- 0.39630 0.41076 0.41693 0.42325 0.42499 Eigenvalues --- 0.42892 0.44090 0.45471 0.45778 0.46663 Eigenvalues --- 0.46844 0.47027 0.47044 0.47601 0.47840 Eigenvalues --- 0.48088 0.48676 0.49417 0.51285 0.51421 Eigenvalues --- 0.52752 0.53957 0.54328 0.56551 0.59670 Eigenvalues --- 0.64333 0.67708 1.26761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.06363523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18210789D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 0.00000 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3.14116 D85 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 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=-7.982328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963370 7.974694 6.690761 2 9 0 -2.005712 10.809885 2.800685 3 9 0 2.376886 9.376351 -0.045203 4 8 0 1.082205 8.429155 4.468246 5 7 0 1.113722 11.197466 5.094416 6 7 0 2.110732 10.925702 5.960564 7 7 0 2.709660 12.600581 4.564308 8 7 0 -0.487484 7.381424 6.489830 9 7 0 3.762020 4.214158 11.976209 10 6 0 3.041268 11.791820 5.602520 11 6 0 1.488448 12.192848 4.270747 12 6 0 -0.111224 10.433392 5.111896 13 6 0 -0.056025 9.193826 4.178893 14 6 0 -1.351084 8.339116 4.375554 15 6 0 -1.359632 7.114136 3.454089 16 6 0 -1.472870 7.892049 5.805471 17 6 0 -2.183144 7.278345 8.048181 18 6 0 -0.863338 7.033939 7.768628 19 6 0 2.979133 4.695364 11.264641 20 6 0 0.124099 6.441114 8.680366 21 6 0 -0.114182 6.366111 10.060066 22 6 0 0.815961 5.792551 10.910351 23 6 0 2.015207 5.286087 10.390445 24 6 0 2.268725 5.363297 9.014987 25 6 0 1.329034 5.936190 8.173046 26 6 0 0.063086 9.648904 2.729765 27 6 0 1.179775 9.297358 1.971191 28 6 0 1.290971 9.730396 0.659125 29 6 0 0.322975 10.513906 0.051134 30 6 0 -0.795759 10.871925 0.795769 31 6 0 -0.904813 10.438425 2.106544 32 1 0 3.992242 11.844994 6.115365 33 1 0 0.847727 12.585397 3.493340 34 1 0 0.913501 7.994713 5.326201 35 1 0 -2.211897 8.970709 4.138444 36 1 0 -2.733199 7.070681 8.954776 37 1 0 -1.027582 6.775020 10.479593 38 1 0 0.624878 5.741280 11.976806 39 1 0 3.197428 4.972010 8.613619 40 1 0 1.520203 5.990295 7.107171 41 1 0 1.956276 8.687230 2.415418 42 1 0 0.444785 10.833876 -0.977524 43 1 0 -1.585663 11.482753 0.372738 44 1 0 -0.939447 11.086305 4.831001 45 1 0 -0.257527 10.108586 6.143626 46 1 0 -0.475110 6.499507 3.636290 47 1 0 -2.250838 6.507575 3.634406 48 1 0 -1.360410 7.421568 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907964 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436658 3.891310 5.597119 2.838420 0.000000 6 N 5.915079 5.190700 6.208106 3.085066 1.348369 7 N 7.622592 5.343378 5.635068 4.478687 2.190152 8 N 2.553891 5.260148 7.408847 2.765586 4.367289 9 N 9.343900 12.687024 13.156032 9.017600 10.155744 10 C 7.197944 5.855466 6.178403 4.053643 2.080111 11 C 6.593025 4.035198 5.229666 3.790702 1.345227 12 C 4.083227 3.012064 5.822689 2.419819 1.443817 13 C 4.030933 2.883120 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713298 3.808269 5.596806 2.953026 5.047944 16 C 1.735558 4.222135 7.159201 2.933439 4.256974 17 C 1.713547 6.327675 9.523570 4.980242 5.912153 18 C 2.541054 6.343756 8.777352 4.077289 5.328708 19 C 8.184603 11.570419 12.255078 7.983140 9.155805 20 C 3.980310 7.628428 9.477670 4.755232 6.038317 21 C 4.696555 8.719153 10.834364 6.079140 7.036151 22 C 6.070422 9.944957 11.632037 6.965866 7.945241 23 C 6.760362 10.211982 11.214447 6.769181 7.987803 24 C 6.292555 9.303423 9.909761 5.610719 7.123372 25 C 4.977690 7.983464 8.970637 4.472286 6.099618 26 C 5.258508 2.373359 3.623314 2.355569 3.015536 27 C 6.417899 3.622585 2.346308 2.645483 3.656407 28 C 7.586999 4.076726 1.341878 4.030659 4.674989 29 C 7.831495 3.615303 2.349865 4.943025 5.150460 30 C 6.916894 2.342547 3.606890 4.793846 4.714919 31 C 5.596667 1.353438 4.065411 3.682803 3.684835 32 H 7.980655 6.930657 6.830532 4.780091 3.122100 33 H 6.782813 3.431375 5.015735 4.275485 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217365 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237660 10.603241 6.044147 6.836046 37 H 4.420604 8.729404 11.363479 6.582071 7.289947 38 H 6.768008 10.807958 12.681167 7.988260 8.796375 39 H 7.118211 9.743904 9.749191 5.797425 7.448686 40 H 4.920738 7.362496 7.959632 3.619918 5.597413 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865272 4.503374 2.593572 5.987103 6.119488 43 H 7.356764 2.554236 4.507039 5.763260 5.446312 44 H 4.151758 2.309873 6.139982 3.358440 2.072980 45 H 3.489189 3.837085 6.765938 2.724385 2.041280 46 H 4.206829 4.649768 5.473893 2.615516 5.169269 47 H 3.464310 4.389197 6.571548 3.936615 5.953736 48 H 4.608594 3.471786 4.877947 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426371 6.416305 0.000000 9 N 9.162944 11.241701 7.628251 0.000000 10 C 1.320702 1.357182 5.717605 9.927958 0.000000 11 C 2.201903 1.320524 5.654948 11.322666 2.084632 12 C 2.428930 3.599160 3.369685 10.039904 3.467600 13 C 3.296754 4.404945 2.968398 10.008631 4.285966 14 C 4.602918 5.889427 2.476519 10.046346 5.720084 15 C 5.731831 6.920463 3.169828 10.357013 6.772326 16 C 4.697798 6.419059 1.303868 8.888698 5.968822 17 C 6.008222 8.025154 2.305287 7.756521 7.324424 18 C 5.221112 7.349931 1.377438 6.859215 6.524983 19 C 8.228272 10.366270 6.483145 1.162239 9.078721 20 C 5.608526 7.846407 2.461030 5.390397 6.827377 21 C 6.522732 8.777589 3.730523 4.829850 7.698371 22 C 7.247487 9.497770 4.874884 3.508083 8.313621 23 C 7.172045 9.376992 5.086127 2.591339 8.142579 24 C 6.347819 8.507717 4.248052 3.509883 7.318993 25 C 5.513742 7.703456 2.867343 4.832066 6.620253 26 C 4.032510 4.368329 4.425232 11.345276 4.659869 27 C 4.408321 4.469462 5.183498 11.515524 4.782682 28 C 5.496001 5.049861 6.532817 12.830096 5.634728 29 C 6.187651 5.515362 7.205976 13.918379 6.311899 30 C 5.926693 5.429373 6.685878 13.787728 6.218829 31 C 4.917766 4.876468 5.360281 12.567064 5.442893 32 H 2.099795 2.149816 6.334953 9.624560 1.081753 33 H 3.230629 2.148021 6.151673 12.269059 3.144841 34 H 3.229006 5.002069 1.921695 8.162674 4.361395 35 H 5.082052 6.130176 3.320910 10.942716 6.139864 36 H 6.876784 8.915196 3.348994 7.712111 8.177484 37 H 6.891937 9.104655 4.071564 5.633663 8.093804 38 H 8.079676 10.312200 5.833895 3.489092 9.114796 39 H 6.608030 8.650430 4.888183 3.492866 7.456602 40 H 5.101144 7.181702 2.519356 5.646940 6.183470 41 H 4.195555 4.527652 4.927264 10.708772 4.579662 42 H 7.135887 6.242019 8.279489 14.920587 7.138372 43 H 6.722905 6.104801 7.446188 14.699344 6.989609 44 H 3.256578 3.959816 4.084376 10.971973 4.115712 45 H 2.511940 4.184314 2.758650 9.215208 3.742743 46 H 5.628502 6.944572 2.986741 9.629659 6.651282 47 H 6.629793 7.911763 3.467921 10.535649 7.733247 48 H 6.080006 6.931683 4.176793 11.319266 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374606 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879779 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965391 2.519490 1.503118 2.479308 17 C 7.204299 4.782148 4.813013 3.912257 4.670205 18 C 6.661862 4.379518 4.266505 3.668016 4.343729 19 C 10.360934 8.962787 8.925031 8.915561 9.256353 20 C 7.374865 5.359817 5.279501 4.930516 5.474339 21 C 8.368722 6.405245 6.525914 6.142992 6.763846 22 C 9.246641 7.484594 7.592204 7.340617 7.878809 23 C 9.242917 7.673300 7.625208 7.538688 7.927441 24 C 8.352210 6.826722 6.592816 6.594153 6.866877 25 C 7.375575 5.627593 5.337025 5.232402 5.557431 26 C 3.298171 2.514032 1.523567 2.534569 2.995634 27 C 3.710405 3.580682 2.532167 3.620004 3.662517 28 C 4.375670 4.720967 3.806715 4.767385 4.656430 29 C 4.688530 5.079993 4.350247 5.121795 5.096048 30 C 4.363245 4.392022 3.848214 4.420222 4.637413 31 C 3.672802 3.108368 2.562049 3.123245 3.615748 32 H 3.129313 4.453988 5.212205 6.623387 7.622727 33 H 1.081194 2.858398 3.576242 4.862507 5.899888 34 H 4.366794 2.653892 1.922023 2.480058 3.073655 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123978 5.740235 5.872313 4.948580 5.669756 37 H 8.615859 6.560149 6.818604 6.309544 7.041517 38 H 10.087211 8.347739 8.555183 8.272377 8.857749 39 H 8.597770 7.282578 6.933649 7.070188 7.209456 40 H 6.820408 5.136514 4.617566 4.606840 4.785549 41 H 3.993804 3.820293 2.723205 3.860304 3.814278 42 H 5.520905 6.127853 5.434079 6.172877 6.060659 43 H 5.014865 5.072943 4.697425 5.095097 5.350760 44 H 2.726352 1.091399 2.187957 2.814947 4.224993 45 H 3.301553 1.091499 2.176595 2.730013 4.173126 46 H 6.055760 4.217260 2.780181 2.167488 1.092404 47 H 6.834436 4.708818 3.511356 2.171037 1.093014 48 H 5.861771 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752082 10.290044 6.760421 27 C 4.869612 7.232942 6.550393 10.525410 7.367878 28 C 6.123987 8.525267 7.902972 11.860794 8.747645 29 C 6.573552 8.983443 8.548522 12.909429 9.544152 30 C 5.868156 8.211951 7.959615 12.727804 9.090935 31 C 4.526453 6.850057 6.606924 11.486450 7.762235 32 H 6.751982 7.919940 7.032510 8.868971 7.123460 33 H 5.723516 7.622175 7.212803 11.277794 8.073481 34 H 2.436187 4.184682 3.169494 7.100536 3.779848 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738690 2.728249 4.582034 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777509 4.032289 2.684769 4.592373 2.151113 41 H 4.887107 7.130763 6.272197 9.761659 6.903006 42 H 7.638113 10.050431 9.625274 13.927486 10.614804 43 H 6.513100 8.771913 8.660999 13.621291 9.867021 44 H 3.381923 5.137858 5.005709 9.878822 6.125892 45 H 2.550381 3.917345 3.530028 8.124269 4.475606 46 H 2.764064 4.794659 4.184801 8.566124 5.079879 47 H 2.689894 4.481080 4.392495 9.426410 5.577317 48 H 3.434239 5.704172 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033770 9.075255 9.029449 7.920561 6.709409 27 C 8.700370 9.608570 9.363337 8.141113 7.055688 28 C 10.083183 10.991811 10.722639 9.478818 8.417628 29 C 10.843156 11.851448 11.708761 10.519762 9.377265 30 C 10.324442 11.432517 11.452550 10.358165 9.126907 31 C 8.970360 10.102090 10.183129 9.140834 7.877984 32 H 7.901997 8.349415 8.074915 7.306895 6.800051 33 H 9.095421 10.057625 10.110044 9.201443 8.145137 34 H 5.110573 6.003479 5.847817 4.729495 3.537613 35 H 6.800731 8.070151 8.398355 7.541225 6.166402 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253184 9.046733 8.670196 7.395977 6.411859 42 H 11.920645 12.917984 12.746565 11.537083 10.416437 43 H 11.053941 12.214233 12.317442 11.269096 10.005230 44 H 7.092561 8.250078 8.560370 7.781448 6.545148 45 H 5.418964 6.519372 6.815959 6.094624 4.903531 46 H 6.435290 7.421497 7.300183 6.144102 4.914714 47 H 6.773066 7.928171 8.083021 7.119444 5.808719 48 H 7.826870 8.928789 8.928318 7.816189 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632350 5.619128 6.445072 7.211811 7.222874 33 H 3.133960 3.638461 4.047255 4.051570 3.593595 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295012 8.309026 9.596138 10.023514 9.207199 37 H 8.337181 9.144808 10.514349 11.160467 10.517358 38 H 10.054497 10.633247 12.018596 12.848765 12.383752 39 H 8.143536 8.179329 9.463129 10.596757 10.577018 40 H 5.888148 6.118075 7.457761 8.466644 8.308296 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043476 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321166 3.652283 4.735103 5.441111 5.223927 47 H 4.005068 4.724223 5.637667 5.959450 5.405799 48 H 2.663181 3.187433 3.925587 4.235475 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483073 0.000000 33 H 3.099047 4.160671 0.000000 34 H 4.432177 4.992604 4.943490 0.000000 35 H 2.826885 7.117660 4.779480 3.483023 0.000000 36 H 7.847482 8.722837 8.547655 5.226740 5.203741 37 H 9.140216 8.363597 9.278200 5.640292 6.814237 38 H 11.037445 9.107742 10.902330 7.027930 8.939599 39 H 9.436742 7.356012 9.471115 5.015992 8.079455 40 H 7.118485 6.432119 7.550322 2.749114 5.623591 41 H 3.368667 5.273162 4.193627 3.168536 4.519165 42 H 3.389583 7.994741 4.818591 6.929466 6.058258 43 H 2.135477 8.013863 4.107964 6.553552 4.569801 44 H 2.800646 5.152355 2.688979 3.638212 2.564081 45 H 4.101927 4.590910 3.792123 2.551069 3.022430 46 H 4.247334 7.394409 6.229638 2.649468 3.061933 47 H 4.426932 8.580167 6.823557 3.884172 2.514479 48 H 3.065673 7.872795 5.720530 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306862 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761545 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808568 10.093136 7.332191 5.429195 42 H 11.086560 12.243680 13.920548 11.572751 9.485731 43 H 9.717747 11.163455 13.134132 11.540358 9.228547 44 H 6.028955 7.106443 9.059743 8.294971 6.099192 45 H 4.822902 5.523247 7.340163 6.664983 4.587926 46 H 5.806161 6.871094 8.446840 6.371388 4.035788 47 H 5.371787 6.958769 8.857347 7.538842 5.152517 48 H 6.700826 8.106802 9.918427 8.081790 5.696706 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491175 6.396893 6.059443 4.762527 4.399947 47 H 4.892509 6.874094 5.986096 4.910841 4.820452 48 H 3.549987 5.132956 4.547084 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916657110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000013 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 927. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2577 2529. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 927. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3130 1505. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000048 -0.000000315 -0.000000350 2 9 0.000000168 0.000000418 0.000000217 3 9 0.000000414 0.000001054 0.000000293 4 8 0.000000141 0.000000255 -0.000000066 5 7 -0.000000021 0.000000148 0.000000585 6 7 -0.000000162 0.000000021 0.000000567 7 7 0.000000033 0.000000260 0.000000897 8 7 -0.000000064 -0.000000185 -0.000000278 9 7 -0.000000378 -0.000001087 -0.000000528 10 6 -0.000000102 0.000000010 0.000000838 11 6 -0.000000072 0.000000136 0.000000752 12 6 -0.000000024 0.000000034 0.000000283 13 6 0.000000032 0.000000284 0.000000028 14 6 0.000000086 0.000000085 -0.000000185 15 6 0.000000202 0.000000327 -0.000000371 16 6 -0.000000045 -0.000000115 -0.000000218 17 6 -0.000000165 -0.000000540 -0.000000433 18 6 -0.000000080 -0.000000465 -0.000000373 19 6 -0.000000378 -0.000000954 -0.000000529 20 6 -0.000000161 -0.000000595 -0.000000439 21 6 -0.000000278 -0.000000870 -0.000000434 22 6 -0.000000270 -0.000001017 -0.000000478 23 6 -0.000000288 -0.000000848 -0.000000474 24 6 -0.000000177 -0.000000599 -0.000000339 25 6 -0.000000175 -0.000000430 -0.000000372 26 6 0.000000176 0.000000452 0.000000187 27 6 0.000000236 0.000000665 0.000000216 28 6 0.000000300 0.000000909 0.000000321 29 6 0.000000387 0.000000973 0.000000349 30 6 0.000000269 0.000000825 0.000000358 31 6 0.000000163 0.000000585 0.000000276 32 1 -0.000000131 -0.000000006 0.000000884 33 1 0.000000035 0.000000384 0.000000779 34 1 -0.000000014 -0.000000024 0.000000086 35 1 0.000000103 0.000000178 -0.000000101 36 1 -0.000000251 -0.000000721 -0.000000496 37 1 -0.000000347 -0.000000967 -0.000000417 38 1 -0.000000418 -0.000001187 -0.000000504 39 1 -0.000000155 -0.000000475 -0.000000423 40 1 -0.000000044 -0.000000267 -0.000000370 41 1 0.000000224 0.000000598 0.000000149 42 1 0.000000421 0.000001178 0.000000428 43 1 0.000000309 0.000000874 0.000000383 44 1 -0.000000027 0.000000087 0.000000395 45 1 -0.000000064 -0.000000155 0.000000229 46 1 0.000000191 0.000000311 -0.000000436 47 1 0.000000189 0.000000252 -0.000000569 48 1 0.000000261 0.000000517 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001187 RMS 0.000000451 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 0.000000025 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 108 DE= -3.64D-11 DEPred=-7.98D-12 R= 4.56D+00 Trust test= 4.56D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 Eigenvalues --- 0.00211 0.00311 0.00330 0.00401 0.00773 Eigenvalues --- 0.00959 0.00964 0.01180 0.01459 0.01659 Eigenvalues --- 0.01805 0.01902 0.02036 0.02074 0.02078 Eigenvalues --- 0.02139 0.02152 0.02173 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02241 Eigenvalues --- 0.02263 0.02268 0.02290 0.02299 0.02423 Eigenvalues --- 0.02451 0.02504 0.03159 0.04628 0.04746 Eigenvalues --- 0.04896 0.05047 0.05496 0.05560 0.05595 Eigenvalues --- 0.05734 0.05927 0.06082 0.06669 0.07372 Eigenvalues --- 0.07592 0.08494 0.08859 0.09807 0.12756 Eigenvalues --- 0.15071 0.15319 0.15831 0.15915 0.15944 Eigenvalues --- 0.15969 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16038 0.16053 0.16148 0.17045 0.18512 Eigenvalues --- 0.19144 0.19588 0.20945 0.21736 0.22124 Eigenvalues --- 0.22227 0.22815 0.23013 0.23482 0.23841 Eigenvalues --- 0.24105 0.24500 0.24760 0.24915 0.25009 Eigenvalues --- 0.25064 0.25331 0.25747 0.26004 0.26884 Eigenvalues --- 0.27247 0.28647 0.29482 0.30442 0.31071 Eigenvalues --- 0.32965 0.33647 0.34455 0.34506 0.34523 Eigenvalues --- 0.34663 0.34722 0.34742 0.34833 0.35354 Eigenvalues --- 0.35420 0.35463 0.35484 0.35503 0.35512 Eigenvalues --- 0.35732 0.35919 0.36023 0.36580 0.37157 Eigenvalues --- 0.39644 0.41055 0.41720 0.42309 0.42499 Eigenvalues --- 0.42918 0.44118 0.45486 0.45839 0.46644 Eigenvalues --- 0.46872 0.47042 0.47045 0.47601 0.47865 Eigenvalues --- 0.48088 0.48674 0.49504 0.51394 0.51452 Eigenvalues --- 0.52766 0.53955 0.54311 0.56557 0.59693 Eigenvalues --- 0.64313 0.67766 1.26760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.26726997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11436592D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 -0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 -0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 -0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 -0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 -0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 -0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 -0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11769 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 0.00000 0.00000 -0.00000 -0.00000 -3.11195 D5 1.26012 0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 -0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00001 -0.00001 -1.57247 D15 2.56493 -0.00000 0.00000 -0.00001 -0.00001 2.56492 D16 0.52386 -0.00000 0.00000 -0.00001 -0.00001 0.52384 D17 1.52624 -0.00000 0.00000 -0.00002 -0.00002 1.52623 D18 -0.61955 -0.00000 0.00000 -0.00002 -0.00002 -0.61957 D19 -2.66063 -0.00000 0.00000 -0.00002 -0.00002 -2.66064 D20 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 3.14047 -0.00000 0.00000 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0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 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=-5.632537D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974691 6.690762 2 9 0 -2.005713 10.809890 2.800684 3 9 0 2.376880 9.376342 -0.045206 4 8 0 1.082202 8.429157 4.468246 5 7 0 1.113726 11.197463 5.094418 6 7 0 2.110727 10.925703 5.960578 7 7 0 2.709679 12.600561 4.564306 8 7 0 -0.487485 7.381429 6.489831 9 7 0 3.762027 4.214169 11.976208 10 6 0 3.041271 11.791810 5.602532 11 6 0 1.488467 12.192832 4.270739 12 6 0 -0.111224 10.433395 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351087 8.339120 4.375555 15 6 0 -1.359640 7.114141 3.454090 16 6 0 -1.472872 7.892053 5.805473 17 6 0 -2.183146 7.278341 8.048180 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979138 4.695373 11.264641 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114192 6.366090 10.060063 22 6 0 0.815953 5.792532 10.910347 23 6 0 2.015210 5.286092 10.390444 24 6 0 2.268739 5.363325 9.014990 25 6 0 1.329046 5.936215 8.173049 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297354 1.971189 28 6 0 1.290966 9.730391 0.659122 29 6 0 0.322971 10.513903 0.051132 30 6 0 -0.795761 10.871925 0.795767 31 6 0 -0.904815 10.438426 2.106543 32 1 0 3.992241 11.844985 6.115385 33 1 0 0.847756 12.585376 3.493321 34 1 0 0.913497 7.994715 5.326202 35 1 0 -2.211900 8.970715 4.138448 36 1 0 -2.733202 7.070675 8.954775 37 1 0 -1.027601 6.774979 10.479588 38 1 0 0.624863 5.741244 11.976801 39 1 0 3.197450 4.972057 8.613623 40 1 0 1.520223 5.990337 7.107176 41 1 0 1.956271 8.687225 2.415416 42 1 0 0.444781 10.833872 -0.977527 43 1 0 -1.585663 11.482755 0.372736 44 1 0 -0.939444 11.086312 4.830999 45 1 0 -0.257529 10.108590 6.143624 46 1 0 -0.475118 6.499510 3.636288 47 1 0 -2.250846 6.507580 3.634409 48 1 0 -1.360420 7.421573 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436663 3.891314 5.597122 2.838416 0.000000 6 N 5.915076 5.190705 6.208124 3.085071 1.348369 7 N 7.622598 5.343387 5.635064 4.478674 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367284 9 N 9.343900 12.687024 13.156027 9.017598 10.155734 10 C 7.197944 5.855473 6.178418 4.053640 2.080111 11 C 6.593034 4.035205 5.229653 3.790687 1.345227 12 C 4.083234 3.012064 5.822690 2.419819 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875091 2.436718 3.842159 15 C 3.713293 3.808268 5.596804 2.953028 5.047943 16 C 1.735557 4.222137 7.159200 2.933438 4.256974 17 C 1.713547 6.327680 9.523568 4.980242 5.912156 18 C 2.541054 6.343760 8.777350 4.077289 5.328707 19 C 8.184604 11.570420 12.255074 7.983138 9.155796 20 C 3.980310 7.628430 9.477668 4.755232 6.038314 21 C 4.696554 8.719162 10.834368 6.079147 7.036163 22 C 6.070422 9.944964 11.632040 6.965870 7.945249 23 C 6.760363 10.211983 11.214443 6.769179 7.987795 24 C 6.292556 9.303418 9.909750 5.610711 7.123349 25 C 4.977692 7.983458 8.970626 4.472276 6.099595 26 C 5.258510 2.373359 3.623314 2.355569 3.015539 27 C 6.417900 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341879 4.030659 4.674993 29 C 7.831497 3.615303 2.349865 4.943025 5.150464 30 C 6.916897 2.342547 3.606890 4.793846 4.714924 31 C 5.596670 1.353438 4.065411 3.682803 3.684839 32 H 7.980652 6.930665 6.830555 4.780092 3.122100 33 H 6.782827 3.431382 5.015705 4.275465 2.135545 34 H 4.110054 4.777576 5.736062 0.976365 3.217361 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448669 7.237665 10.603240 6.044147 6.836050 37 H 4.420603 8.729420 11.363489 6.582083 7.289973 38 H 6.768008 10.807969 12.681173 7.988268 8.796392 39 H 7.118213 9.743893 9.749174 5.797411 7.448651 40 H 4.920741 7.362484 7.959614 3.619897 5.597374 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865274 4.503374 2.593573 5.987103 6.119493 43 H 7.356769 2.554236 4.507039 5.763260 5.446317 44 H 4.151770 2.309873 6.139982 3.358440 2.072981 45 H 3.489194 3.837084 6.765939 2.724385 2.041279 46 H 4.206826 4.649766 5.473888 2.615518 5.169267 47 H 3.464303 4.389197 6.571546 3.936617 5.953736 48 H 4.608590 3.471784 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426363 6.416295 0.000000 9 N 9.162930 11.241677 7.628251 0.000000 10 C 1.320702 1.357182 5.717595 9.927935 0.000000 11 C 2.201903 1.320524 5.654941 11.322649 2.084633 12 C 2.428929 3.599160 3.369685 10.039902 3.467600 13 C 3.296758 4.404941 2.968398 10.008630 4.285968 14 C 4.602919 5.889425 2.476519 10.046347 5.720083 15 C 5.731835 6.920458 3.169830 10.357017 6.772327 16 C 4.697794 6.419055 1.303868 8.888699 5.968818 17 C 6.008217 8.025156 2.305287 7.756522 7.324421 18 C 5.221105 7.349926 1.377438 6.859216 6.524975 19 C 8.228258 10.366248 6.483146 1.162239 9.078698 20 C 5.608517 7.846397 2.461030 5.390397 6.827364 21 C 6.522738 8.777598 3.730525 4.829850 7.698375 22 C 7.247489 9.497773 4.874885 3.508083 8.313621 23 C 7.172032 9.376973 5.086128 2.591339 8.142559 24 C 6.347791 8.507678 4.248051 3.509883 7.318955 25 C 5.513713 7.703419 2.867341 4.832066 6.620216 26 C 4.032520 4.368328 4.425232 11.345274 4.659877 27 C 4.408336 4.469458 5.183497 11.515521 4.782693 28 C 5.496018 5.049860 6.532815 12.830092 5.634742 29 C 6.187665 5.515366 7.205976 13.918376 6.311913 30 C 5.926705 5.429380 6.685878 13.787726 6.218841 31 C 4.917776 4.876473 5.360281 12.567063 5.442902 32 H 2.099795 2.149816 6.334942 9.624531 1.081753 33 H 3.230629 2.148021 6.151667 12.269044 3.144841 34 H 3.229006 5.002056 1.921693 8.162673 4.361389 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876779 8.915200 3.348994 7.712113 8.177481 37 H 6.891956 9.104682 4.071568 5.633662 8.093825 38 H 8.079687 10.312214 5.833897 3.489092 9.114806 39 H 6.607989 8.650374 4.888181 3.492866 7.456548 40 H 5.101099 7.181647 2.519353 5.646940 6.183416 41 H 4.195571 4.527643 4.927261 10.708769 4.579671 42 H 7.135903 6.242024 8.279488 14.920584 7.138388 43 H 6.722915 6.104811 7.446189 14.699343 6.989621 44 H 3.256576 3.959820 4.084379 10.971973 4.115712 45 H 2.511935 4.184314 2.758650 9.215208 3.742739 46 H 5.628508 6.944564 2.986744 9.629665 6.651282 47 H 6.629795 7.911759 3.467923 10.535653 7.733247 48 H 6.080014 6.931680 4.176795 11.319271 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204305 4.782154 4.813015 3.912256 4.670202 18 C 6.661861 4.379521 4.266506 3.668016 4.343729 19 C 10.360920 8.962785 8.925030 8.915562 9.256356 20 C 7.374859 5.359819 5.279502 4.930517 5.474341 21 C 8.368734 6.405259 6.525922 6.142995 6.763845 22 C 9.246648 7.484605 7.592210 7.340619 7.878809 23 C 9.242905 7.673300 7.625208 7.538688 7.927445 24 C 8.352179 6.826711 6.592809 6.594153 6.866884 25 C 7.375546 5.627581 5.337017 5.232401 5.557437 26 C 3.298165 2.514032 1.523566 2.534569 2.995632 27 C 3.710393 3.580683 2.532167 3.620004 3.662515 28 C 4.375660 4.720968 3.806714 4.767384 4.656428 29 C 4.688525 5.079993 4.350247 5.121795 5.096046 30 C 4.363246 4.392022 3.848214 4.420222 4.637411 31 C 3.672803 3.108368 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212208 6.623387 7.622730 33 H 1.081194 2.858399 3.576231 4.862503 5.899877 34 H 4.366781 2.653892 1.922023 2.480058 3.073657 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123986 5.740241 5.872315 4.948580 5.669752 37 H 8.615888 6.560174 6.818618 6.309549 7.041513 38 H 10.087228 8.347756 8.555193 8.272380 8.857747 39 H 8.597724 7.282558 6.933636 7.070186 7.209465 40 H 6.820361 5.136490 4.617550 4.606838 4.785559 41 H 3.993788 3.820294 2.723204 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060657 43 H 5.014869 5.072943 4.697425 5.095098 5.350759 44 H 2.726358 1.091399 2.187958 2.814950 4.224995 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055750 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550392 10.525408 7.367876 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959616 12.727803 9.090936 31 C 4.526454 6.850060 6.606925 11.486449 7.762236 32 H 6.751976 7.919933 7.032498 8.868944 7.123444 33 H 5.723516 7.622186 7.212804 11.277781 8.073478 34 H 2.436185 4.184681 3.169492 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761656 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513101 8.771917 8.661001 13.621291 9.867023 44 H 3.381928 5.137869 5.005715 9.878823 6.125897 45 H 2.550381 3.917351 3.530031 8.124269 4.475609 46 H 2.764064 4.794657 4.184802 8.566129 5.079881 47 H 2.689893 4.481075 4.392493 9.426413 5.577317 48 H 3.434239 5.704169 5.400073 10.234686 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033777 9.075261 9.029448 7.920553 6.709401 27 C 8.700375 9.608574 9.363335 8.141104 7.055678 28 C 10.083188 10.991814 10.722637 9.478809 8.417618 29 C 10.843162 11.851453 11.708759 10.519753 9.377256 30 C 10.324449 11.432523 11.452550 10.358158 9.126900 31 C 8.970368 10.102096 10.183129 9.140828 7.877977 32 H 7.901997 8.349410 8.074890 7.306851 6.800010 33 H 9.095436 10.057635 10.110034 9.201415 8.145110 34 H 5.110578 6.003483 5.847816 4.729487 3.537603 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253188 9.046736 8.670193 7.395967 6.411848 42 H 11.920651 12.917989 12.746563 11.537074 10.416429 43 H 11.053949 12.214240 12.317442 11.269090 10.005224 44 H 7.092577 8.250091 8.560372 7.781439 6.545138 45 H 5.418980 6.519384 6.815960 6.094613 4.903519 46 H 6.435290 7.421497 7.300187 6.144111 4.914723 47 H 6.773060 7.928167 8.083024 7.119453 5.808729 48 H 7.826870 8.928789 8.928322 7.816195 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632361 5.619144 6.445091 7.211830 7.222890 33 H 3.133943 3.638434 4.047228 4.051551 3.593586 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023515 9.207202 37 H 8.337195 9.144819 10.514360 11.160480 10.517372 38 H 10.054506 10.633255 12.018603 12.848774 12.383762 39 H 8.143522 8.179313 9.463113 10.596742 10.577006 40 H 5.888132 6.118058 7.457744 8.466629 8.308282 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976793 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652279 4.735098 5.441106 5.223924 47 H 4.005067 4.724221 5.637665 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483084 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992600 4.943474 0.000000 35 H 2.826886 7.117659 4.779483 3.483022 0.000000 36 H 7.847485 8.722829 8.547669 5.226739 5.203740 37 H 9.140231 8.363614 9.278233 5.640302 6.814242 38 H 11.037455 9.107748 10.902350 7.027937 8.939602 39 H 9.436730 7.355952 9.471071 5.015979 8.079452 40 H 7.118471 6.432062 7.550277 2.749093 5.623588 41 H 3.368667 5.273177 4.193598 3.168536 4.519165 42 H 3.389583 7.994762 4.818572 6.929466 6.058259 43 H 2.135477 8.013879 4.107963 6.553552 4.569803 44 H 2.800645 5.152354 2.688988 3.638212 2.564083 45 H 4.101926 4.590905 3.792127 2.551069 3.022426 46 H 4.247331 7.394411 6.229623 2.649471 3.061933 47 H 4.426932 8.580167 6.823550 3.884173 2.514479 48 H 3.065671 7.872802 5.720517 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306853 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300255 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808578 10.093142 7.332174 5.429176 42 H 11.086561 12.243693 13.920556 11.572736 9.485716 43 H 9.717751 11.163470 13.134142 11.540346 9.228535 44 H 6.028966 7.106471 9.059762 8.294954 6.099172 45 H 4.822908 5.523274 7.340182 6.664965 4.587902 46 H 5.806158 6.871090 8.446838 6.371400 4.035802 47 H 5.371781 6.958758 8.857340 7.538856 5.152534 48 H 6.700822 8.106800 9.918426 8.081798 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491171 6.396889 6.059440 4.762529 4.399948 47 H 4.892507 6.874093 5.986095 4.910844 4.820451 48 H 3.549988 5.132954 4.547081 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918589539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000011 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2208 1157. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 -0.000000332 -0.000000283 2 9 0.000000126 0.000000413 0.000000253 3 9 0.000000368 0.000001072 0.000000327 4 8 0.000000096 0.000000186 -0.000000034 5 7 -0.000000140 0.000000037 0.000000405 6 7 -0.000000027 -0.000000057 0.000000792 7 7 -0.000000205 0.000000149 0.000000967 8 7 0.000000036 -0.000000227 -0.000000317 9 7 -0.000000364 -0.000001096 -0.000000510 10 6 -0.000000056 0.000000072 0.000000622 11 6 0.000000125 0.000000442 0.000000803 12 6 0.000000003 -0.000000005 0.000000273 13 6 0.000000131 0.000000221 0.000000159 14 6 0.000000119 0.000000108 -0.000000167 15 6 0.000000176 0.000000321 -0.000000371 16 6 -0.000000112 -0.000000087 -0.000000309 17 6 -0.000000179 -0.000000515 -0.000000483 18 6 -0.000000241 -0.000000478 -0.000000190 19 6 -0.000000415 -0.000000940 -0.000000587 20 6 -0.000000187 -0.000000579 -0.000000388 21 6 -0.000000292 -0.000000834 -0.000000422 22 6 -0.000000275 -0.000000995 -0.000000494 23 6 -0.000000264 -0.000000866 -0.000000396 24 6 -0.000000216 -0.000000592 -0.000000408 25 6 -0.000000079 -0.000000513 -0.000000389 26 6 0.000000178 0.000000507 0.000000188 27 6 0.000000295 0.000000636 0.000000179 28 6 0.000000329 0.000000913 0.000000244 29 6 0.000000363 0.000000986 0.000000380 30 6 0.000000314 0.000000804 0.000000341 31 6 0.000000148 0.000000617 0.000000189 32 1 -0.000000167 -0.000000035 0.000000884 33 1 0.000000033 0.000000363 0.000000803 34 1 0.000000012 0.000000029 -0.000000003 35 1 0.000000080 0.000000185 -0.000000120 36 1 -0.000000194 -0.000000734 -0.000000507 37 1 -0.000000328 -0.000000931 -0.000000425 38 1 -0.000000419 -0.000001162 -0.000000490 39 1 -0.000000151 -0.000000505 -0.000000433 40 1 -0.000000061 -0.000000274 -0.000000396 41 1 0.000000222 0.000000603 0.000000170 42 1 0.000000428 0.000001170 0.000000441 43 1 0.000000302 0.000000867 0.000000402 44 1 -0.000000030 0.000000090 0.000000345 45 1 -0.000000124 -0.000000129 0.000000292 46 1 0.000000212 0.000000315 -0.000000426 47 1 0.000000200 0.000000265 -0.000000565 48 1 0.000000269 0.000000514 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001170 RMS 0.000000452 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 0.000000034 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= 3.18D-12 DEPred=-5.63D-12 R=-5.65D-01 Trust test=-5.65D-01 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 Eigenvalues --- 0.00219 0.00302 0.00332 0.00419 0.00781 Eigenvalues --- 0.00960 0.00973 0.01167 0.01456 0.01658 Eigenvalues --- 0.01805 0.01902 0.02036 0.02073 0.02078 Eigenvalues --- 0.02139 0.02153 0.02174 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02268 0.02290 0.02296 0.02423 Eigenvalues --- 0.02458 0.02503 0.03159 0.04629 0.04738 Eigenvalues --- 0.04891 0.05045 0.05498 0.05566 0.05593 Eigenvalues --- 0.05772 0.05999 0.06083 0.06675 0.07390 Eigenvalues --- 0.07563 0.08487 0.08834 0.09810 0.12745 Eigenvalues --- 0.15078 0.15316 0.15829 0.15913 0.15941 Eigenvalues --- 0.15968 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16040 0.16052 0.16144 0.17042 0.18575 Eigenvalues --- 0.19046 0.19577 0.20879 0.21751 0.22121 Eigenvalues --- 0.22291 0.22840 0.23011 0.23482 0.23839 Eigenvalues --- 0.24108 0.24502 0.24750 0.24912 0.25007 Eigenvalues --- 0.25068 0.25326 0.25740 0.25979 0.26884 Eigenvalues --- 0.27226 0.28659 0.29484 0.30423 0.31069 Eigenvalues --- 0.32955 0.33667 0.34454 0.34506 0.34524 Eigenvalues --- 0.34662 0.34726 0.34740 0.34833 0.35354 Eigenvalues --- 0.35420 0.35462 0.35483 0.35504 0.35512 Eigenvalues --- 0.35733 0.35918 0.36024 0.36586 0.37152 Eigenvalues --- 0.39636 0.41039 0.41714 0.42252 0.42513 Eigenvalues --- 0.42863 0.44120 0.45464 0.45854 0.46663 Eigenvalues --- 0.46863 0.47029 0.47066 0.47604 0.47842 Eigenvalues --- 0.48088 0.48690 0.49399 0.51323 0.51412 Eigenvalues --- 0.52838 0.53962 0.54324 0.56580 0.59687 Eigenvalues --- 0.64183 0.67739 1.26723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.05186354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18584576D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 -0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.765029D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963370 7.974694 6.690761 2 9 0 -2.005712 10.809884 2.800685 3 9 0 2.376887 9.376352 -0.045203 4 8 0 1.082206 8.429155 4.468246 5 7 0 1.113721 11.197466 5.094416 6 7 0 2.110733 10.925703 5.960562 7 7 0 2.709657 12.600585 4.564307 8 7 0 -0.487483 7.381423 6.489830 9 7 0 3.762019 4.214156 11.976209 10 6 0 3.041267 11.791822 5.602518 11 6 0 1.488445 12.192850 4.270748 12 6 0 -0.111224 10.433391 5.111897 13 6 0 -0.056025 9.193826 4.178893 14 6 0 -1.351083 8.339115 4.375553 15 6 0 -1.359631 7.114135 3.454089 16 6 0 -1.472869 7.892049 5.805471 17 6 0 -2.183144 7.278346 8.048181 18 6 0 -0.863338 7.033938 7.768628 19 6 0 2.979132 4.695363 11.264641 20 6 0 0.124099 6.441113 8.680367 21 6 0 -0.114181 6.366114 10.060067 22 6 0 0.815962 5.792554 10.910352 23 6 0 2.015206 5.286085 10.390445 24 6 0 2.268723 5.363293 9.014987 25 6 0 1.329032 5.936186 8.173045 26 6 0 0.063087 9.648903 2.729765 27 6 0 1.179775 9.297358 1.971191 28 6 0 1.290972 9.730396 0.659125 29 6 0 0.322975 10.513907 0.051134 30 6 0 -0.795758 10.871925 0.795770 31 6 0 -0.904812 10.438425 2.106544 32 1 0 3.992242 11.844997 6.115362 33 1 0 0.847723 12.585399 3.493342 34 1 0 0.913502 7.994712 5.326201 35 1 0 -2.211897 8.970708 4.138444 36 1 0 -2.733199 7.070682 8.954776 37 1 0 -1.027578 6.775027 10.479594 38 1 0 0.624881 5.741286 11.976807 39 1 0 3.197424 4.972002 8.613619 40 1 0 1.520200 5.990288 7.107170 41 1 0 1.956277 8.687230 2.415418 42 1 0 0.444786 10.833877 -0.977524 43 1 0 -1.585662 11.482753 0.372738 44 1 0 -0.939448 11.086304 4.831002 45 1 0 -0.257526 10.108585 6.143627 46 1 0 -0.475109 6.499506 3.636290 47 1 0 -2.250837 6.507574 3.634405 48 1 0 -1.360409 7.421567 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907963 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436658 3.891309 5.597118 2.838421 0.000000 6 N 5.915079 5.190699 6.208103 3.085066 1.348369 7 N 7.622591 5.343376 5.635068 4.478689 2.190152 8 N 2.553891 5.260148 7.408847 2.765586 4.367290 9 N 9.343899 12.687024 13.156032 9.017600 10.155746 10 C 7.197945 5.855465 6.178401 4.053644 2.080111 11 C 6.593023 4.035196 5.229667 3.790704 1.345227 12 C 4.083226 3.012064 5.822689 2.419819 1.443817 13 C 4.030933 2.883120 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713298 3.808270 5.596806 2.953025 5.047944 16 C 1.735558 4.222135 7.159202 2.933439 4.256975 17 C 1.713547 6.327674 9.523570 4.980242 5.912153 18 C 2.541053 6.343756 8.777352 4.077290 5.328709 19 C 8.184603 11.570419 12.255078 7.983140 9.155806 20 C 3.980310 7.628428 9.477671 4.755233 6.038318 21 C 4.696555 8.719152 10.834363 6.079140 7.036149 22 C 6.070422 9.944955 11.632036 6.965865 7.945240 23 C 6.760362 10.211982 11.214448 6.769181 7.987804 24 C 6.292554 9.303424 9.909762 5.610721 7.123376 25 C 4.977690 7.983465 8.970638 4.472288 6.099622 26 C 5.258508 2.373359 3.623314 2.355569 3.015535 27 C 6.417899 3.622585 2.346308 2.645483 3.656407 28 C 7.586998 4.076726 1.341878 4.030659 4.674989 29 C 7.831495 3.615303 2.349865 4.943025 5.150458 30 C 6.916893 2.342547 3.606890 4.793846 4.714918 31 C 5.596666 1.353438 4.065411 3.682803 3.684834 32 H 7.980656 6.930656 6.830530 4.780092 3.122100 33 H 6.782811 3.431372 5.015738 4.275487 2.135545 34 H 4.110056 4.777576 5.736062 0.976365 3.217366 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237659 10.603241 6.044147 6.836046 37 H 4.420604 8.729402 11.363477 6.582069 7.289943 38 H 6.768008 10.807956 12.681165 7.988259 8.796373 39 H 7.118211 9.743906 9.749193 5.797428 7.448692 40 H 4.920738 7.362498 7.959634 3.619921 5.597420 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865272 4.503374 2.593573 5.987103 6.119487 43 H 7.356764 2.554236 4.507039 5.763260 5.446311 44 H 4.151756 2.309873 6.139983 3.358440 2.072980 45 H 3.489188 3.837086 6.765938 2.724384 2.041280 46 H 4.206830 4.649768 5.473894 2.615516 5.169269 47 H 3.464311 4.389197 6.571548 3.936615 5.953736 48 H 4.608595 3.471787 4.877947 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426372 6.416307 0.000000 9 N 9.162947 11.241705 7.628250 0.000000 10 C 1.320702 1.357182 5.717607 9.927962 0.000000 11 C 2.201904 1.320524 5.654949 11.322668 2.084632 12 C 2.428930 3.599160 3.369685 10.039904 3.467600 13 C 3.296753 4.404945 2.968398 10.008631 4.285967 14 C 4.602919 5.889427 2.476519 10.046346 5.720085 15 C 5.731831 6.920464 3.169828 10.357012 6.772327 16 C 4.697799 6.419059 1.303868 8.888698 5.968824 17 C 6.008223 8.025154 2.305287 7.756521 7.324426 18 C 5.221114 7.349933 1.377438 6.859215 6.524985 19 C 8.228275 10.366274 6.483145 1.162239 9.078725 20 C 5.608528 7.846409 2.461030 5.390396 6.827380 21 C 6.522732 8.777588 3.730522 4.829850 7.698370 22 C 7.247487 9.497771 4.874883 3.508082 8.313622 23 C 7.172047 9.376995 5.086127 2.591339 8.142583 24 C 6.347825 8.507724 4.248052 3.509883 7.319000 25 C 5.513748 7.703462 2.867343 4.832066 6.620260 26 C 4.032508 4.368329 4.425232 11.345276 4.659867 27 C 4.408319 4.469462 5.183498 11.515524 4.782681 28 C 5.495999 5.049861 6.532817 12.830096 5.634726 29 C 6.187648 5.515360 7.205976 13.918379 6.311896 30 C 5.926691 5.429371 6.685878 13.787728 6.218826 31 C 4.917765 4.876466 5.360281 12.567064 5.442891 32 H 2.099795 2.149816 6.334955 9.624565 1.081753 33 H 3.230629 2.148021 6.151673 12.269061 3.144841 34 H 3.229007 5.002071 1.921696 8.162674 4.361397 35 H 5.082052 6.130175 3.320911 10.942715 6.139864 36 H 6.876785 8.915196 3.348994 7.712110 8.177485 37 H 6.891934 9.104651 4.071564 5.633663 8.093801 38 H 8.079674 10.312198 5.833894 3.489092 9.114794 39 H 6.608038 8.650440 4.888183 3.492865 7.456612 40 H 5.101152 7.181711 2.519357 5.646940 6.183480 41 H 4.195553 4.527654 4.927264 10.708773 4.579662 42 H 7.135885 6.242018 8.279489 14.920587 7.138369 43 H 6.722903 6.104798 7.446188 14.699344 6.989606 44 H 3.256579 3.959815 4.084376 10.971972 4.115712 45 H 2.511941 4.184314 2.758650 9.215208 3.742743 46 H 5.628502 6.944574 2.986741 9.629658 6.651283 47 H 6.629794 7.911763 3.467921 10.535648 7.733247 48 H 6.080006 6.931683 4.176793 11.319265 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374607 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879780 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965391 2.519490 1.503118 2.479308 17 C 7.204299 4.782147 4.813012 3.912257 4.670206 18 C 6.661863 4.379517 4.266505 3.668016 4.343729 19 C 10.360937 8.962786 8.925031 8.915561 9.256352 20 C 7.374866 5.359817 5.279501 4.930516 5.474339 21 C 8.368720 6.405243 6.525913 6.142992 6.763847 22 C 9.246641 7.484592 7.592203 7.340616 7.878809 23 C 9.242920 7.673300 7.625208 7.538688 7.927441 24 C 8.352215 6.826724 6.592817 6.594154 6.866877 25 C 7.375581 5.627595 5.337027 5.232403 5.557430 26 C 3.298171 2.514032 1.523567 2.534569 2.995634 27 C 3.710406 3.580682 2.532167 3.620004 3.662517 28 C 4.375670 4.720967 3.806715 4.767385 4.656430 29 C 4.688529 5.079993 4.350247 5.121795 5.096049 30 C 4.363244 4.392021 3.848214 4.420222 4.637413 31 C 3.672801 3.108368 2.562049 3.123245 3.615749 32 H 3.129313 4.453988 5.212205 6.623387 7.622727 33 H 1.081194 2.858398 3.576243 4.862507 5.899889 34 H 4.366796 2.653892 1.922023 2.480058 3.073655 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123977 5.740234 5.872313 4.948581 5.669756 37 H 8.615854 6.560145 6.818602 6.309543 7.041517 38 H 10.087208 8.347736 8.555181 8.272376 8.857750 39 H 8.597778 7.282581 6.933651 7.070189 7.209455 40 H 6.820416 5.136519 4.617569 4.606841 4.785547 41 H 3.993806 3.820293 2.723205 3.860304 3.814278 42 H 5.520904 6.127853 5.434079 6.172877 6.060659 43 H 5.014863 5.072943 4.697425 5.095097 5.350761 44 H 2.726351 1.091399 2.187957 2.814946 4.224993 45 H 3.301553 1.091499 2.176595 2.730013 4.173126 46 H 6.055761 4.217260 2.780181 2.167488 1.092404 47 H 6.834437 4.708818 3.511356 2.171037 1.093014 48 H 5.861771 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026625 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752082 10.290044 6.760421 27 C 4.869612 7.232942 6.550393 10.525411 7.367878 28 C 6.123987 8.525267 7.902972 11.860794 8.747645 29 C 6.573552 8.983443 8.548522 12.909429 9.544152 30 C 5.868156 8.211950 7.959615 12.727804 9.090935 31 C 4.526453 6.850057 6.606924 11.486450 7.762235 32 H 6.751983 7.919942 7.032512 8.868977 7.123464 33 H 5.723515 7.622174 7.212802 11.277796 8.073482 34 H 2.436187 4.184683 3.169494 7.100536 3.779848 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603661 2.938675 37 H 4.826328 2.738691 2.728249 4.582034 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032288 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761659 6.903006 42 H 7.638113 10.050431 9.625274 13.927486 10.614804 43 H 6.513100 8.771913 8.660998 13.621291 9.867021 44 H 3.381922 5.137856 5.005707 9.878821 6.125891 45 H 2.550381 3.917344 3.530027 8.124268 4.475605 46 H 2.764064 4.794659 4.184801 8.566123 5.079879 47 H 2.689894 4.481081 4.392495 9.426409 5.577317 48 H 3.434239 5.704173 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033769 9.075255 9.029450 7.920562 6.709411 27 C 8.700369 9.608569 9.363337 8.141114 7.055690 28 C 10.083182 10.991810 10.722640 9.478820 8.417629 29 C 10.843155 11.851447 11.708761 10.519763 9.377266 30 C 10.324441 11.432516 11.452551 10.358167 9.126909 31 C 8.970359 10.102089 10.183129 9.140836 7.877986 32 H 7.901998 8.349416 8.074920 7.306904 6.800059 33 H 9.095419 10.057624 10.110046 9.201448 8.145141 34 H 5.110572 6.003478 5.847818 4.729496 3.537615 35 H 6.800731 8.070151 8.398355 7.541225 6.166403 36 H 2.928709 4.249050 5.271933 5.285644 4.289511 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253183 9.046732 8.670197 7.395979 6.411861 42 H 11.920644 12.917983 12.746565 11.537084 10.416438 43 H 11.053940 12.214232 12.317442 11.269097 10.005231 44 H 7.092558 8.250075 8.560369 7.781449 6.545149 45 H 5.418961 6.519369 6.815958 6.094625 4.903532 46 H 6.435291 7.421497 7.300182 6.144101 4.914713 47 H 6.773067 7.928171 8.083021 7.119443 5.808718 48 H 7.826870 8.928789 8.928318 7.816188 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632348 5.619127 6.445069 7.211808 7.222872 33 H 3.133961 3.638464 4.047258 4.051572 3.593594 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295012 8.309026 9.596138 10.023514 9.207199 37 H 8.337179 9.144806 10.514347 11.160465 10.517355 38 H 10.054495 10.633246 12.018594 12.848764 12.383750 39 H 8.143538 8.179331 9.463131 10.596759 10.577021 40 H 5.888151 6.118078 7.457764 8.466647 8.308298 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976795 4.043477 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321166 3.652283 4.735103 5.441111 5.223928 47 H 4.005068 4.724223 5.637667 5.959450 5.405800 48 H 2.663181 3.187432 3.925587 4.235475 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483071 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432177 4.992605 4.943492 0.000000 35 H 2.826885 7.117660 4.779479 3.483024 0.000000 36 H 7.847482 8.722839 8.547653 5.226740 5.203741 37 H 9.140214 8.363595 9.278195 5.640290 6.814236 38 H 11.037444 9.107741 10.902327 7.027929 8.939598 39 H 9.436744 7.356024 9.471122 5.015994 8.079456 40 H 7.118487 6.432130 7.550329 2.749118 5.623592 41 H 3.368667 5.273161 4.193630 3.168536 4.519165 42 H 3.389583 7.994738 4.818592 6.929466 6.058257 43 H 2.135477 8.013860 4.107963 6.553552 4.569801 44 H 2.800646 5.152355 2.688978 3.638212 2.564080 45 H 4.101927 4.590910 3.792123 2.551069 3.022431 46 H 4.247334 7.394410 6.229640 2.649468 3.061933 47 H 4.426932 8.580167 6.823557 3.884172 2.514478 48 H 3.065674 7.872794 5.720531 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306864 0.000000 38 H 4.709211 2.457822 0.000000 39 H 6.300249 4.958166 4.303582 0.000000 40 H 4.761544 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808567 10.093135 7.332193 5.429199 42 H 11.086560 12.243678 13.920546 11.572753 9.485734 43 H 9.717746 11.163453 13.134130 11.540360 9.228550 44 H 6.028953 7.106438 9.059739 8.294974 6.099195 45 H 4.822901 5.523242 7.340159 6.664986 4.587930 46 H 5.806161 6.871094 8.446840 6.371387 4.035786 47 H 5.371788 6.958771 8.857348 7.538839 5.152514 48 H 6.700826 8.106803 9.918427 8.081789 5.696704 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976520 4.522265 0.000000 45 H 4.562972 7.192362 6.079098 1.773114 0.000000 46 H 3.491175 6.396894 6.059443 4.762527 4.399947 47 H 4.892509 6.874094 5.986096 4.910840 4.820452 48 H 3.549987 5.132956 4.547084 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916470150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000013 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 851. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3279 3019. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3122. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3636 725. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000059 -0.000000309 -0.000000344 2 9 0.000000168 0.000000420 0.000000214 3 9 0.000000418 0.000001054 0.000000287 4 8 0.000000143 0.000000263 -0.000000082 5 7 -0.000000016 0.000000121 0.000000606 6 7 -0.000000181 0.000000068 0.000000544 7 7 0.000000080 0.000000283 0.000000896 8 7 -0.000000088 -0.000000172 -0.000000295 9 7 -0.000000391 -0.000001080 -0.000000539 10 6 -0.000000110 -0.000000031 0.000000852 11 6 -0.000000124 0.000000103 0.000000770 12 6 0.000000009 0.000000042 0.000000280 13 6 0.000000026 0.000000317 0.000000020 14 6 0.000000090 0.000000072 -0.000000183 15 6 0.000000199 0.000000325 -0.000000368 16 6 -0.000000020 -0.000000140 -0.000000181 17 6 -0.000000165 -0.000000536 -0.000000444 18 6 -0.000000058 -0.000000469 -0.000000387 19 6 -0.000000312 -0.000000994 -0.000000470 20 6 -0.000000161 -0.000000590 -0.000000443 21 6 -0.000000299 -0.000000861 -0.000000447 22 6 -0.000000309 -0.000001000 -0.000000470 23 6 -0.000000284 -0.000000852 -0.000000460 24 6 -0.000000185 -0.000000587 -0.000000396 25 6 -0.000000181 -0.000000422 -0.000000395 26 6 0.000000186 0.000000445 0.000000171 27 6 0.000000220 0.000000668 0.000000231 28 6 0.000000295 0.000000905 0.000000330 29 6 0.000000396 0.000000974 0.000000342 30 6 0.000000260 0.000000827 0.000000368 31 6 0.000000174 0.000000572 0.000000279 32 1 -0.000000125 -0.000000001 0.000000884 33 1 0.000000028 0.000000395 0.000000764 34 1 -0.000000020 -0.000000037 0.000000109 35 1 0.000000108 0.000000179 -0.000000102 36 1 -0.000000255 -0.000000724 -0.000000485 37 1 -0.000000347 -0.000000970 -0.000000420 38 1 -0.000000422 -0.000001189 -0.000000492 39 1 -0.000000145 -0.000000477 -0.000000426 40 1 -0.000000047 -0.000000266 -0.000000357 41 1 0.000000220 0.000000602 0.000000148 42 1 0.000000422 0.000001179 0.000000424 43 1 0.000000305 0.000000877 0.000000380 44 1 -0.000000023 0.000000084 0.000000399 45 1 -0.000000059 -0.000000147 0.000000216 46 1 0.000000188 0.000000315 -0.000000438 47 1 0.000000190 0.000000250 -0.000000572 48 1 0.000000261 0.000000515 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001189 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000030 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 110 DE= 1.59D-11 DEPred=-7.77D-12 R=-2.05D+00 Trust test=-2.05D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 Eigenvalues --- 0.00211 0.00312 0.00334 0.00401 0.00775 Eigenvalues --- 0.00959 0.00967 0.01174 0.01460 0.01658 Eigenvalues --- 0.01805 0.01902 0.02037 0.02074 0.02078 Eigenvalues --- 0.02139 0.02152 0.02173 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02268 0.02291 0.02298 0.02424 Eigenvalues --- 0.02454 0.02504 0.03158 0.04628 0.04746 Eigenvalues --- 0.04901 0.05048 0.05498 0.05562 0.05595 Eigenvalues --- 0.05719 0.05942 0.06084 0.06671 0.07364 Eigenvalues --- 0.07590 0.08490 0.08859 0.09809 0.12757 Eigenvalues --- 0.15101 0.15321 0.15807 0.15913 0.15944 Eigenvalues --- 0.15969 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16039 0.16053 0.16147 0.17048 0.18567 Eigenvalues --- 0.19158 0.19589 0.20928 0.21759 0.22121 Eigenvalues --- 0.22244 0.22809 0.23015 0.23483 0.23842 Eigenvalues --- 0.24106 0.24511 0.24759 0.24913 0.25013 Eigenvalues --- 0.25067 0.25335 0.25743 0.25996 0.26898 Eigenvalues --- 0.27242 0.28656 0.29484 0.30450 0.31079 Eigenvalues --- 0.32937 0.33665 0.34455 0.34509 0.34526 Eigenvalues --- 0.34666 0.34725 0.34776 0.34837 0.35354 Eigenvalues --- 0.35420 0.35462 0.35482 0.35504 0.35512 Eigenvalues --- 0.35732 0.35919 0.36025 0.36622 0.37133 Eigenvalues --- 0.39652 0.40990 0.41723 0.42257 0.42520 Eigenvalues --- 0.42908 0.44140 0.45484 0.45913 0.46646 Eigenvalues --- 0.46887 0.47029 0.47073 0.47603 0.47855 Eigenvalues --- 0.48088 0.48687 0.49480 0.51402 0.51507 Eigenvalues --- 0.52825 0.53955 0.54314 0.56584 0.59712 Eigenvalues --- 0.64222 0.67793 1.26713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.66392412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10880414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 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A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 -0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 -0.00000 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0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.164894D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974692 6.690762 2 9 0 -2.005713 10.809889 2.800684 3 9 0 2.376881 9.376343 -0.045206 4 8 0 1.082202 8.429157 4.468246 5 7 0 1.113725 11.197463 5.094418 6 7 0 2.110726 10.925704 5.960578 7 7 0 2.709678 12.600562 4.564306 8 7 0 -0.487485 7.381428 6.489831 9 7 0 3.762027 4.214168 11.976207 10 6 0 3.041271 11.791811 5.602532 11 6 0 1.488466 12.192832 4.270739 12 6 0 -0.111225 10.433395 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351087 8.339120 4.375555 15 6 0 -1.359639 7.114140 3.454090 16 6 0 -1.472872 7.892053 5.805473 17 6 0 -2.183145 7.278343 8.048181 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979138 4.695372 11.264640 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114191 6.366090 10.060063 22 6 0 0.815953 5.792533 10.910347 23 6 0 2.015210 5.286092 10.390444 24 6 0 2.268738 5.363324 9.014990 25 6 0 1.329045 5.936214 8.173048 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297354 1.971189 28 6 0 1.290967 9.730391 0.659123 29 6 0 0.322972 10.513903 0.051132 30 6 0 -0.795760 10.871925 0.795767 31 6 0 -0.904815 10.438426 2.106543 32 1 0 3.992240 11.844986 6.115386 33 1 0 0.847755 12.585376 3.493321 34 1 0 0.913497 7.994715 5.326202 35 1 0 -2.211900 8.970715 4.138447 36 1 0 -2.733201 7.070677 8.954775 37 1 0 -1.027600 6.774980 10.479589 38 1 0 0.624864 5.741246 11.976801 39 1 0 3.197449 4.972054 8.613623 40 1 0 1.520222 5.990335 7.107175 41 1 0 1.956271 8.687225 2.415416 42 1 0 0.444782 10.833872 -0.977527 43 1 0 -1.585663 11.482755 0.372736 44 1 0 -0.939445 11.086312 4.830999 45 1 0 -0.257529 10.108590 6.143625 46 1 0 -0.475117 6.499510 3.636288 47 1 0 -2.250846 6.507580 3.634409 48 1 0 -1.360420 7.421573 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436662 3.891314 5.597122 2.838416 0.000000 6 N 5.915075 5.190705 6.208124 3.085071 1.348369 7 N 7.622597 5.343387 5.635064 4.478674 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367285 9 N 9.343900 12.687024 13.156027 9.017598 10.155734 10 C 7.197943 5.855473 6.178418 4.053640 2.080111 11 C 6.593033 4.035205 5.229653 3.790687 1.345227 12 C 4.083233 3.012064 5.822690 2.419818 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875092 2.436718 3.842159 15 C 3.713294 3.808269 5.596804 2.953028 5.047944 16 C 1.735557 4.222137 7.159200 2.933438 4.256973 17 C 1.713547 6.327679 9.523568 4.980241 5.912155 18 C 2.541054 6.343759 8.777350 4.077289 5.328707 19 C 8.184604 11.570420 12.255073 7.983138 9.155796 20 C 3.980310 7.628430 9.477668 4.755231 6.038314 21 C 4.696554 8.719162 10.834367 6.079146 7.036162 22 C 6.070422 9.944964 11.632039 6.965870 7.945249 23 C 6.760363 10.211984 11.214443 6.769179 7.987796 24 C 6.292556 9.303419 9.909751 5.610711 7.123350 25 C 4.977692 7.983459 8.970627 4.472276 6.099596 26 C 5.258510 2.373359 3.623314 2.355569 3.015538 27 C 6.417899 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341878 4.030659 4.674993 29 C 7.831496 3.615303 2.349865 4.943025 5.150464 30 C 6.916897 2.342547 3.606890 4.793846 4.714924 31 C 5.596670 1.353438 4.065411 3.682804 3.684839 32 H 7.980651 6.930665 6.830555 4.780092 3.122100 33 H 6.782826 3.431382 5.015704 4.275465 2.135545 34 H 4.110054 4.777576 5.736062 0.976365 3.217361 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237664 10.603239 6.044147 6.836049 37 H 4.420603 8.729420 11.363488 6.582082 7.289972 38 H 6.768008 10.807969 12.681172 7.988268 8.796391 39 H 7.118213 9.743894 9.749175 5.797411 7.448653 40 H 4.920741 7.362485 7.959615 3.619898 5.597376 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865274 4.503374 2.593573 5.987103 6.119493 43 H 7.356768 2.554236 4.507039 5.763260 5.446317 44 H 4.151768 2.309873 6.139982 3.358440 2.072981 45 H 3.489193 3.837084 6.765938 2.724384 2.041279 46 H 4.206826 4.649766 5.473889 2.615518 5.169268 47 H 3.464304 4.389197 6.571546 3.936617 5.953736 48 H 4.608590 3.471784 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426364 6.416295 0.000000 9 N 9.162931 11.241678 7.628251 0.000000 10 C 1.320702 1.357182 5.717595 9.927936 0.000000 11 C 2.201903 1.320524 5.654941 11.322650 2.084633 12 C 2.428929 3.599160 3.369685 10.039903 3.467600 13 C 3.296759 4.404941 2.968398 10.008630 4.285968 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731835 6.920458 3.169830 10.357016 6.772328 16 C 4.697794 6.419055 1.303868 8.888699 5.968818 17 C 6.008216 8.025155 2.305287 7.756522 7.324420 18 C 5.221105 7.349926 1.377438 6.859216 6.524975 19 C 8.228259 10.366249 6.483145 1.162239 9.078699 20 C 5.608517 7.846397 2.461030 5.390397 6.827364 21 C 6.522738 8.777597 3.730525 4.829849 7.698375 22 C 7.247489 9.497773 4.874885 3.508082 8.313621 23 C 7.172033 9.376973 5.086128 2.591339 8.142560 24 C 6.347792 8.507680 4.248051 3.509883 7.318957 25 C 5.513715 7.703421 2.867341 4.832066 6.620218 26 C 4.032520 4.368328 4.425232 11.345274 4.659877 27 C 4.408336 4.469458 5.183497 11.515521 4.782693 28 C 5.496018 5.049860 6.532815 12.830092 5.634742 29 C 6.187665 5.515365 7.205976 13.918376 6.311913 30 C 5.926705 5.429380 6.685878 13.787726 6.218841 31 C 4.917775 4.876473 5.360282 12.567063 5.442902 32 H 2.099795 2.149816 6.334942 9.624532 1.081753 33 H 3.230629 2.148021 6.151667 12.269045 3.144841 34 H 3.229007 5.002057 1.921693 8.162673 4.361390 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876778 8.915199 3.348994 7.712113 8.177479 37 H 6.891955 9.104680 4.071568 5.633662 8.093824 38 H 8.079686 10.312213 5.833897 3.489092 9.114805 39 H 6.607992 8.650376 4.888181 3.492866 7.456551 40 H 5.101102 7.181649 2.519353 5.646940 6.183419 41 H 4.195571 4.527643 4.927261 10.708768 4.579671 42 H 7.135902 6.242024 8.279488 14.920584 7.138388 43 H 6.722915 6.104810 7.446189 14.699343 6.989621 44 H 3.256576 3.959820 4.084379 10.971973 4.115712 45 H 2.511935 4.184314 2.758650 9.215208 3.742739 46 H 5.628508 6.944564 2.986744 9.629664 6.651282 47 H 6.629796 7.911759 3.467923 10.535652 7.733247 48 H 6.080014 6.931680 4.176795 11.319270 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204304 4.782153 4.813014 3.912256 4.670203 18 C 6.661861 4.379521 4.266506 3.668016 4.343729 19 C 10.360920 8.962785 8.925030 8.915562 9.256356 20 C 7.374859 5.359819 5.279502 4.930517 5.474340 21 C 8.368733 6.405259 6.525921 6.142995 6.763845 22 C 9.246648 7.484605 7.592210 7.340619 7.878808 23 C 9.242906 7.673300 7.625208 7.538688 7.927444 24 C 8.352181 6.826711 6.592809 6.594153 6.866883 25 C 7.375547 5.627581 5.337018 5.232401 5.557436 26 C 3.298165 2.514032 1.523566 2.534569 2.995632 27 C 3.710393 3.580683 2.532167 3.620004 3.662516 28 C 4.375660 4.720968 3.806714 4.767384 4.656428 29 C 4.688525 5.079993 4.350247 5.121795 5.096047 30 C 4.363246 4.392022 3.848214 4.420223 4.637411 31 C 3.672803 3.108368 2.562049 3.123246 3.615747 32 H 3.129314 4.453988 5.212208 6.623387 7.622730 33 H 1.081194 2.858399 3.576231 4.862503 5.899877 34 H 4.366781 2.653892 1.922023 2.480058 3.073657 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123985 5.740240 5.872315 4.948580 5.669753 37 H 8.615887 6.560173 6.818618 6.309548 7.041513 38 H 10.087228 8.347755 8.555192 8.272380 8.857747 39 H 8.597726 7.282559 6.933637 7.070186 7.209464 40 H 6.820363 5.136491 4.617550 4.606838 4.785558 41 H 3.993788 3.820294 2.723204 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060657 43 H 5.014869 5.072943 4.697425 5.095098 5.350759 44 H 2.726358 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055750 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550392 10.525407 7.367876 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909426 9.544152 30 C 5.868157 8.211953 7.959616 12.727803 9.090936 31 C 4.526454 6.850060 6.606925 11.486449 7.762236 32 H 6.751976 7.919932 7.032498 8.868945 7.123444 33 H 5.723516 7.622185 7.212804 11.277782 8.073478 34 H 2.436185 4.184681 3.169492 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761655 6.903004 42 H 7.638113 10.050432 9.625274 13.927483 10.614803 43 H 6.513101 8.771917 8.661001 13.621291 9.867023 44 H 3.381927 5.137867 5.005715 9.878823 6.125896 45 H 2.550381 3.917350 3.530031 8.124269 4.475608 46 H 2.764064 4.794657 4.184802 8.566128 5.079881 47 H 2.689893 4.481076 4.392493 9.426413 5.577317 48 H 3.434239 5.704170 5.400073 10.234686 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033777 9.075261 9.029448 7.920554 6.709401 27 C 8.700375 9.608574 9.363334 8.141104 7.055679 28 C 10.083187 10.991814 10.722636 9.478809 8.417619 29 C 10.843162 11.851453 11.708759 10.519754 9.377257 30 C 10.324449 11.432523 11.452550 10.358159 9.126900 31 C 8.970367 10.102096 10.183129 9.140828 7.877978 32 H 7.901997 8.349410 8.074891 7.306854 6.800012 33 H 9.095436 10.057634 10.110035 9.201416 8.145111 34 H 5.110577 6.003483 5.847816 4.729487 3.537604 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253188 9.046736 8.670193 7.395967 6.411848 42 H 11.920650 12.917988 12.746563 11.537075 10.416429 43 H 11.053949 12.214240 12.317442 11.269090 10.005224 44 H 7.092577 8.250091 8.560371 7.781440 6.545139 45 H 5.418980 6.519384 6.815960 6.094614 4.903519 46 H 6.435289 7.421497 7.300187 6.144110 4.914722 47 H 6.773060 7.928167 8.083024 7.119453 5.808728 48 H 7.826870 8.928789 8.928321 7.816194 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632361 5.619144 6.445091 7.211830 7.222890 33 H 3.133943 3.638434 4.047228 4.051551 3.593585 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295013 8.309026 9.596137 10.023515 9.207202 37 H 8.337194 9.144819 10.514359 11.160479 10.517371 38 H 10.054505 10.633254 12.018603 12.848773 12.383761 39 H 8.143523 8.179314 9.463114 10.596743 10.577006 40 H 5.888133 6.118058 7.457745 8.466630 8.308283 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652279 4.735099 5.441107 5.223924 47 H 4.005067 4.724221 5.637666 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483084 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992600 4.943475 0.000000 35 H 2.826886 7.117660 4.779483 3.483022 0.000000 36 H 7.847485 8.722828 8.547668 5.226739 5.203740 37 H 9.140230 8.363613 9.278232 5.640302 6.814242 38 H 11.037455 9.107747 10.902350 7.027937 8.939602 39 H 9.436730 7.355955 9.471073 5.015980 8.079452 40 H 7.118472 6.432065 7.550279 2.749094 5.623588 41 H 3.368667 5.273177 4.193598 3.168536 4.519165 42 H 3.389583 7.994762 4.818572 6.929466 6.058259 43 H 2.135477 8.013878 4.107962 6.553552 4.569803 44 H 2.800646 5.152354 2.688989 3.638212 2.564083 45 H 4.101926 4.590905 3.792128 2.551068 3.022426 46 H 4.247331 7.394411 6.229623 2.649471 3.061933 47 H 4.426932 8.580167 6.823550 3.884173 2.514479 48 H 3.065671 7.872802 5.720517 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306853 0.000000 38 H 4.709207 2.457821 0.000000 39 H 6.300255 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808578 10.093142 7.332175 5.429177 42 H 11.086561 12.243692 13.920556 11.572737 9.485717 43 H 9.717750 11.163469 13.134142 11.540347 9.228535 44 H 6.028964 7.106470 9.059761 8.294955 6.099173 45 H 4.822907 5.523273 7.340181 6.664966 4.587903 46 H 5.806159 6.871090 8.446838 6.371399 4.035801 47 H 5.371782 6.958758 8.857340 7.538854 5.152533 48 H 6.700823 8.106800 9.918426 8.081797 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522264 0.000000 45 H 4.562973 7.192362 6.079097 1.773114 0.000000 46 H 3.491171 6.396889 6.059440 4.762529 4.399948 47 H 4.892507 6.874093 5.986096 4.910843 4.820451 48 H 3.549988 5.132954 4.547082 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918742085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000013 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2601 479. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000090 -0.000000319 -0.000000292 2 9 0.000000124 0.000000414 0.000000252 3 9 0.000000378 0.000001069 0.000000317 4 8 0.000000084 0.000000179 -0.000000024 5 7 -0.000000081 -0.000000001 0.000000458 6 7 -0.000000087 -0.000000008 0.000000721 7 7 -0.000000130 0.000000209 0.000000955 8 7 -0.000000038 -0.000000214 -0.000000295 9 7 -0.000000421 -0.000001058 -0.000000563 10 6 -0.000000066 0.000000013 0.000000656 11 6 0.000000027 0.000000386 0.000000825 12 6 0.000000036 0.000000018 0.000000279 13 6 0.000000124 0.000000240 0.000000144 14 6 0.000000109 0.000000109 -0.000000170 15 6 0.000000180 0.000000323 -0.000000370 16 6 -0.000000009 -0.000000121 -0.000000278 17 6 -0.000000158 -0.000000527 -0.000000460 18 6 -0.000000182 -0.000000474 -0.000000250 19 6 -0.000000112 -0.000001130 -0.000000313 20 6 -0.000000200 -0.000000583 -0.000000373 21 6 -0.000000311 -0.000000810 -0.000000506 22 6 -0.000000449 -0.000000918 -0.000000437 23 6 -0.000000368 -0.000000803 -0.000000479 24 6 -0.000000204 -0.000000566 -0.000000620 25 6 -0.000000152 -0.000000481 -0.000000400 26 6 0.000000187 0.000000504 0.000000178 27 6 0.000000272 0.000000642 0.000000196 28 6 0.000000326 0.000000908 0.000000261 29 6 0.000000367 0.000000990 0.000000368 30 6 0.000000301 0.000000808 0.000000350 31 6 0.000000173 0.000000598 0.000000201 32 1 -0.000000156 -0.000000026 0.000000880 33 1 0.000000033 0.000000377 0.000000789 34 1 0.000000019 0.000000029 -0.000000009 35 1 0.000000078 0.000000183 -0.000000121 36 1 -0.000000197 -0.000000738 -0.000000501 37 1 -0.000000312 -0.000000935 -0.000000418 38 1 -0.000000401 -0.000001174 -0.000000444 39 1 -0.000000107 -0.000000530 -0.000000421 40 1 -0.000000055 -0.000000281 -0.000000374 41 1 0.000000221 0.000000605 0.000000164 42 1 0.000000429 0.000001171 0.000000436 43 1 0.000000299 0.000000870 0.000000399 44 1 -0.000000027 0.000000083 0.000000344 45 1 -0.000000129 -0.000000120 0.000000278 46 1 0.000000207 0.000000316 -0.000000428 47 1 0.000000199 0.000000263 -0.000000566 48 1 0.000000270 0.000000512 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001174 RMS 0.000000452 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 0.000000037 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= 1.36D-11 DEPred=-7.16D-12 R=-1.90D+00 Trust test=-1.90D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00222 0.00302 0.00333 0.00423 0.00784 Eigenvalues --- 0.00959 0.00978 0.01158 0.01457 0.01656 Eigenvalues --- 0.01805 0.01902 0.02037 0.02073 0.02078 Eigenvalues --- 0.02139 0.02153 0.02174 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02269 0.02291 0.02295 0.02423 Eigenvalues --- 0.02463 0.02503 0.03158 0.04628 0.04737 Eigenvalues --- 0.04893 0.05046 0.05500 0.05567 0.05593 Eigenvalues --- 0.05777 0.06010 0.06090 0.06675 0.07388 Eigenvalues --- 0.07558 0.08486 0.08839 0.09812 0.12743 Eigenvalues --- 0.15093 0.15320 0.15828 0.15913 0.15941 Eigenvalues --- 0.15969 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16038 0.16053 0.16147 0.17038 0.18610 Eigenvalues --- 0.19052 0.19570 0.20835 0.21781 0.22124 Eigenvalues --- 0.22306 0.22842 0.23010 0.23484 0.23842 Eigenvalues --- 0.24113 0.24493 0.24750 0.24912 0.25013 Eigenvalues --- 0.25071 0.25331 0.25739 0.25977 0.26898 Eigenvalues --- 0.27219 0.28673 0.29483 0.30440 0.31062 Eigenvalues --- 0.32929 0.33679 0.34453 0.34508 0.34524 Eigenvalues --- 0.34664 0.34723 0.34763 0.34835 0.35354 Eigenvalues --- 0.35420 0.35462 0.35484 0.35502 0.35512 Eigenvalues --- 0.35733 0.35919 0.36024 0.36620 0.37163 Eigenvalues --- 0.39683 0.41073 0.41705 0.42348 0.42500 Eigenvalues --- 0.42886 0.44156 0.45445 0.45697 0.46654 Eigenvalues --- 0.46850 0.47034 0.47055 0.47608 0.47845 Eigenvalues --- 0.48087 0.48691 0.49388 0.51387 0.51404 Eigenvalues --- 0.52824 0.53964 0.54321 0.56600 0.59707 Eigenvalues --- 0.64190 0.67732 1.26739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.49126418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21863594D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 -0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14049 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11770 D3 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11195 -0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 -0.00000 -0.00000 -3.10671 D13 0.04431 0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57247 0.00000 0.00000 0.00001 0.00001 -1.57246 D15 2.56492 0.00000 0.00000 0.00002 0.00002 2.56493 D16 0.52384 0.00000 0.00000 0.00002 0.00002 0.52386 D17 1.52623 0.00000 0.00000 0.00002 0.00002 1.52625 D18 -0.61957 0.00000 0.00000 0.00002 0.00002 -0.61955 D19 -2.66064 0.00000 0.00000 0.00002 0.00002 -2.66062 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D30 0.91530 0.00000 0.00000 0.00001 0.00001 0.91530 D31 3.03274 0.00000 0.00000 0.00001 0.00001 3.03275 D32 -1.13711 0.00000 0.00000 0.00001 0.00001 -1.13711 D33 3.04566 0.00000 0.00000 0.00000 0.00000 3.04567 D34 -1.12008 0.00000 0.00000 0.00000 0.00000 -1.12008 D35 0.99325 0.00000 0.00000 0.00000 0.00000 0.99326 D36 -1.14883 -0.00000 0.00000 0.00000 0.00000 -1.14883 D37 0.96861 -0.00000 0.00000 0.00000 0.00000 0.96862 D38 3.08195 -0.00000 0.00000 0.00000 0.00000 3.08195 D39 -1.04907 0.00000 0.00000 0.00000 0.00000 -1.04907 D40 1.07927 0.00000 0.00000 0.00000 0.00000 1.07927 D41 -3.13973 -0.00000 0.00000 0.00000 0.00000 -3.13973 D42 3.12177 0.00000 0.00000 0.00000 0.00000 3.12177 D43 -1.03307 0.00000 0.00000 0.00000 0.00000 -1.03307 D44 1.03112 -0.00000 0.00000 0.00000 0.00000 1.03112 D45 1.01597 0.00000 0.00000 0.00000 0.00000 1.01597 D46 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13887 D47 -1.07469 0.00000 0.00000 0.00000 0.00000 -1.07469 D48 -0.01481 -0.00000 0.00000 -0.00000 -0.00000 -0.01481 D49 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13958 D50 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 D51 -1.05800 0.00000 0.00000 -0.00000 -0.00000 -1.05800 D52 -2.11352 -0.00000 0.00000 -0.00000 -0.00000 -2.11352 D53 1.04489 -0.00000 0.00000 -0.00000 -0.00000 1.04489 D54 1.00530 -0.00000 0.00000 0.00000 0.00000 1.00530 D55 3.10089 0.00000 0.00000 0.00000 0.00000 3.10089 D56 -1.09044 0.00000 0.00000 0.00000 0.00000 -1.09044 D57 -1.13255 0.00000 0.00000 0.00000 0.00000 -1.13255 D58 0.96304 0.00000 0.00000 0.00000 0.00000 0.96304 D59 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D60 3.08475 -0.00000 0.00000 0.00000 0.00000 3.08475 D61 -1.10285 -0.00000 0.00000 0.00000 0.00000 -1.10285 D62 0.98900 -0.00000 0.00000 0.00000 0.00000 0.98900 D63 2.36158 -0.00000 0.00000 -0.00001 -0.00001 2.36157 D64 -0.80685 -0.00000 0.00000 -0.00000 -0.00000 -0.80685 D65 -1.77326 -0.00000 0.00000 -0.00001 -0.00001 -1.77326 D66 1.34150 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-0.00000 0.00000 0.00000 0.00000 3.14116 D85 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.464728D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963370 7.974693 6.690760 2 9 0 -2.005712 10.809884 2.800686 3 9 0 2.376888 9.376353 -0.045203 4 8 0 1.082206 8.429154 4.468245 5 7 0 1.113721 11.197466 5.094417 6 7 0 2.110733 10.925702 5.960562 7 7 0 2.709655 12.600586 4.564309 8 7 0 -0.487483 7.381422 6.489829 9 7 0 3.762019 4.214158 11.976210 10 6 0 3.041267 11.791822 5.602518 11 6 0 1.488444 12.192851 4.270749 12 6 0 -0.111225 10.433390 5.111897 13 6 0 -0.056025 9.193825 4.178893 14 6 0 -1.351083 8.339115 4.375553 15 6 0 -1.359631 7.114135 3.454088 16 6 0 -1.472869 7.892048 5.805470 17 6 0 -2.183143 7.278345 8.048180 18 6 0 -0.863337 7.033938 7.768627 19 6 0 2.979132 4.695363 11.264642 20 6 0 0.124099 6.441113 8.680366 21 6 0 -0.114179 6.366118 10.060067 22 6 0 0.815964 5.792559 10.910352 23 6 0 2.015206 5.286086 10.390445 24 6 0 2.268721 5.363289 9.014987 25 6 0 1.329031 5.936181 8.173045 26 6 0 0.063087 9.648904 2.729765 27 6 0 1.179775 9.297359 1.971191 28 6 0 1.290972 9.730398 0.659125 29 6 0 0.322976 10.513908 0.051135 30 6 0 -0.795758 10.871926 0.795770 31 6 0 -0.904812 10.438425 2.106544 32 1 0 3.992241 11.844997 6.115362 33 1 0 0.847721 12.585401 3.493344 34 1 0 0.913502 7.994712 5.326201 35 1 0 -2.211897 8.970707 4.138443 36 1 0 -2.733199 7.070681 8.954775 37 1 0 -1.027575 6.775035 10.479594 38 1 0 0.624884 5.741295 11.976808 39 1 0 3.197421 4.971995 8.613618 40 1 0 1.520197 5.990281 7.107169 41 1 0 1.956277 8.687230 2.415418 42 1 0 0.444786 10.833879 -0.977523 43 1 0 -1.585662 11.482754 0.372739 44 1 0 -0.939448 11.086303 4.831002 45 1 0 -0.257526 10.108584 6.143627 46 1 0 -0.475108 6.499505 3.636289 47 1 0 -2.250837 6.507573 3.634404 48 1 0 -1.360408 7.421567 2.405470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907963 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436658 3.891308 5.597118 2.838421 0.000000 6 N 5.915079 5.190699 6.208102 3.085065 1.348369 7 N 7.622591 5.343376 5.635069 4.478689 2.190152 8 N 2.553891 5.260147 7.408847 2.765586 4.367290 9 N 9.343899 12.687024 13.156033 9.017601 10.155745 10 C 7.197945 5.855464 6.178401 4.053644 2.080111 11 C 6.593023 4.035196 5.229669 3.790705 1.345227 12 C 4.083226 3.012064 5.822689 2.419819 1.443817 13 C 4.030932 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713298 3.808270 5.596806 2.953025 5.047944 16 C 1.735558 4.222135 7.159201 2.933439 4.256975 17 C 1.713547 6.327674 9.523570 4.980241 5.912152 18 C 2.541053 6.343756 8.777352 4.077290 5.328708 19 C 8.184603 11.570419 12.255079 7.983141 9.155806 20 C 3.980310 7.628427 9.477671 4.755233 6.038317 21 C 4.696555 8.719149 10.834362 6.079138 7.036145 22 C 6.070422 9.944954 11.632036 6.965864 7.945237 23 C 6.760362 10.211982 11.214448 6.769181 7.987803 24 C 6.292554 9.303425 9.909764 5.610723 7.123378 25 C 4.977690 7.983466 8.970640 4.472290 6.099625 26 C 5.258508 2.373359 3.623314 2.355569 3.015535 27 C 6.417899 3.622585 2.346308 2.645483 3.656407 28 C 7.586998 4.076726 1.341878 4.030659 4.674988 29 C 7.831494 3.615303 2.349865 4.943025 5.150458 30 C 6.916893 2.342547 3.606890 4.793846 4.714918 31 C 5.596666 1.353438 4.065411 3.682803 3.684833 32 H 7.980656 6.930655 6.830529 4.780092 3.122100 33 H 6.782810 3.431372 5.015740 4.275488 2.135545 34 H 4.110056 4.777576 5.736062 0.976365 3.217366 35 H 2.840964 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237659 10.603241 6.044147 6.836045 37 H 4.420604 8.729398 11.363475 6.582066 7.289937 38 H 6.768009 10.807954 12.681164 7.988257 8.796367 39 H 7.118211 9.743908 9.749196 5.797431 7.448696 40 H 4.920738 7.362500 7.959638 3.619925 5.597425 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865271 4.503374 2.593573 5.987103 6.119487 43 H 7.356763 2.554236 4.507039 5.763260 5.446310 44 H 4.151756 2.309873 6.139983 3.358440 2.072980 45 H 3.489188 3.837086 6.765937 2.724384 2.041280 46 H 4.206830 4.649768 5.473894 2.615516 5.169269 47 H 3.464311 4.389197 6.571548 3.936615 5.953736 48 H 4.608595 3.471788 4.877947 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426372 6.416307 0.000000 9 N 9.162946 11.241705 7.628251 0.000000 10 C 1.320702 1.357182 5.717607 9.927962 0.000000 11 C 2.201903 1.320524 5.654949 11.322668 2.084632 12 C 2.428930 3.599160 3.369685 10.039903 3.467600 13 C 3.296753 4.404946 2.968398 10.008631 4.285967 14 C 4.602918 5.889428 2.476519 10.046346 5.720085 15 C 5.731831 6.920464 3.169828 10.357013 6.772327 16 C 4.697799 6.419059 1.303868 8.888698 5.968824 17 C 6.008223 8.025154 2.305287 7.756521 7.324425 18 C 5.221113 7.349932 1.377438 6.859215 6.524985 19 C 8.228274 10.366273 6.483145 1.162239 9.078724 20 C 5.608528 7.846409 2.461030 5.390397 6.827379 21 C 6.522727 8.777584 3.730522 4.829850 7.698366 22 C 7.247483 9.497766 4.874883 3.508083 8.313618 23 C 7.172047 9.376995 5.086127 2.591339 8.142582 24 C 6.347827 8.507727 4.248052 3.509883 7.319003 25 C 5.513751 7.703466 2.867343 4.832066 6.620263 26 C 4.032507 4.368329 4.425232 11.345276 4.659867 27 C 4.408318 4.469463 5.183498 11.515525 4.782681 28 C 5.495998 5.049862 6.532817 12.830097 5.634726 29 C 6.187648 5.515361 7.205976 13.918379 6.311896 30 C 5.926691 5.429371 6.685878 13.787728 6.218826 31 C 4.917764 4.876466 5.360281 12.567065 5.442890 32 H 2.099795 2.149816 6.334955 9.624565 1.081753 33 H 3.230629 2.148021 6.151674 12.269061 3.144841 34 H 3.229006 5.002072 1.921696 8.162675 4.361397 35 H 5.082052 6.130176 3.320911 10.942716 6.139864 36 H 6.876785 8.915195 3.348994 7.712110 8.177485 37 H 6.891927 9.104643 4.071563 5.633663 8.093794 38 H 8.079668 10.312191 5.833894 3.489092 9.114788 39 H 6.608042 8.650446 4.888184 3.492866 7.456618 40 H 5.101159 7.181719 2.519358 5.646941 6.183487 41 H 4.195552 4.527655 4.927264 10.708774 4.579662 42 H 7.135884 6.242018 8.279489 14.920588 7.138369 43 H 6.722902 6.104798 7.446188 14.699345 6.989606 44 H 3.256579 3.959815 4.084375 10.971972 4.115712 45 H 2.511941 4.184314 2.758650 9.215207 3.742743 46 H 5.628502 6.944575 2.986741 9.629659 6.651283 47 H 6.629793 7.911764 3.467922 10.535650 7.733248 48 H 6.080005 6.931684 4.176793 11.319267 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374607 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879781 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965391 2.519489 1.503118 2.479308 17 C 7.204298 4.782146 4.813012 3.912257 4.670206 18 C 6.661862 4.379517 4.266505 3.668015 4.343730 19 C 10.360937 8.962786 8.925031 8.915562 9.256353 20 C 7.374866 5.359816 5.279501 4.930516 5.474340 21 C 8.368716 6.405239 6.525911 6.142992 6.763848 22 C 9.246637 7.484589 7.592201 7.340616 7.878810 23 C 9.242919 7.673299 7.625208 7.538688 7.927442 24 C 8.352218 6.826726 6.592819 6.594154 6.866877 25 C 7.375584 5.627597 5.337028 5.232403 5.557430 26 C 3.298172 2.514032 1.523567 2.534569 2.995634 27 C 3.710407 3.580682 2.532167 3.620004 3.662518 28 C 4.375671 4.720967 3.806715 4.767385 4.656431 29 C 4.688530 5.079993 4.350247 5.121795 5.096049 30 C 4.363244 4.392021 3.848214 4.420222 4.637413 31 C 3.672801 3.108368 2.562049 3.123245 3.615749 32 H 3.129313 4.453988 5.212205 6.623387 7.622727 33 H 1.081194 2.858398 3.576244 4.862507 5.899890 34 H 4.366796 2.653892 1.922023 2.480059 3.073655 35 H 4.908384 2.738590 2.167765 1.093678 2.154428 36 H 8.123976 5.740233 5.872313 4.948581 5.669756 37 H 8.615848 6.560140 6.818599 6.309542 7.041518 38 H 10.087203 8.347732 8.555179 8.272376 8.857751 39 H 8.597783 7.282584 6.933654 7.070190 7.209455 40 H 6.820422 5.136523 4.617572 4.606842 4.785547 41 H 3.993807 3.820293 2.723205 3.860304 3.814278 42 H 5.520905 6.127853 5.434079 6.172877 6.060660 43 H 5.014863 5.072943 4.697424 5.095097 5.350761 44 H 2.726351 1.091399 2.187957 2.814946 4.224993 45 H 3.301552 1.091499 2.176595 2.730013 4.173126 46 H 6.055762 4.217260 2.780182 2.167488 1.092404 47 H 6.834437 4.708818 3.511356 2.171037 1.093014 48 H 5.861772 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026625 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451889 2.423444 25 C 4.157098 3.761962 2.484975 3.717585 1.401496 26 C 3.860785 6.241045 5.752081 10.290044 6.760421 27 C 4.869612 7.232942 6.550393 10.525411 7.367878 28 C 6.123987 8.525267 7.902972 11.860795 8.747645 29 C 6.573552 8.983443 8.548522 12.909430 9.544152 30 C 5.868155 8.211950 7.959614 12.727804 9.090935 31 C 4.526453 6.850057 6.606923 11.486450 7.762235 32 H 6.751983 7.919942 7.032512 8.868976 7.123463 33 H 5.723516 7.622173 7.212802 11.277796 8.073481 34 H 2.436187 4.184683 3.169494 7.100536 3.779848 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603661 2.938675 37 H 4.826327 2.738691 2.728249 4.582034 2.162193 38 H 6.863798 5.067708 4.646990 2.672758 3.406914 39 H 6.182558 5.881279 4.631995 2.674342 3.407062 40 H 3.777510 4.032288 2.684769 4.592373 2.151113 41 H 4.887107 7.130763 6.272197 9.761660 6.903007 42 H 7.638113 10.050431 9.625273 13.927487 10.614804 43 H 6.513100 8.771913 8.660998 13.621291 9.867021 44 H 3.381921 5.137855 5.005706 9.878821 6.125890 45 H 2.550381 3.917344 3.530026 8.124267 4.475604 46 H 2.764064 4.794660 4.184801 8.566124 5.079879 47 H 2.689894 4.481082 4.392495 9.426410 5.577318 48 H 3.434239 5.704173 5.400073 10.234683 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788677 2.410461 1.385673 0.000000 26 C 8.033768 9.075253 9.029450 7.920564 6.709412 27 C 8.700368 9.608568 9.363338 8.141116 7.055691 28 C 10.083180 10.991809 10.722640 9.478822 8.417631 29 C 10.843154 11.851446 11.708762 10.519765 9.377268 30 C 10.324439 11.432515 11.452551 10.358168 9.126910 31 C 8.970357 10.102088 10.183129 9.140837 7.877987 32 H 7.901993 8.349412 8.074919 7.306907 6.800062 33 H 9.095415 10.057620 10.110045 9.201450 8.145144 34 H 5.110571 6.003477 5.847818 4.729498 3.537617 35 H 6.800730 8.070150 8.398355 7.541226 6.166403 36 H 2.928710 4.249051 5.271932 5.285643 4.289510 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147212 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253182 9.046732 8.670197 7.395980 6.411863 42 H 11.920643 12.917982 12.746565 11.537086 10.416440 43 H 11.053938 12.214231 12.317442 11.269099 10.005233 44 H 7.092554 8.250072 8.560368 7.781450 6.545151 45 H 5.418958 6.519366 6.815957 6.094626 4.903534 46 H 6.435292 7.421498 7.300183 6.144101 4.914713 47 H 6.773068 7.928173 8.083022 7.119443 5.808718 48 H 7.826871 8.928790 8.928319 7.816189 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632348 5.619126 6.445069 7.211807 7.222871 33 H 3.133962 3.638466 4.047260 4.051573 3.593595 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295012 8.309026 9.596138 10.023514 9.207199 37 H 8.337176 9.144804 10.514344 11.160462 10.517352 38 H 10.054493 10.633244 12.018593 12.848762 12.383748 39 H 8.143541 8.179334 9.463134 10.596762 10.577023 40 H 5.888154 6.118082 7.457767 8.466650 8.308301 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976795 4.043477 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321167 3.652283 4.735104 5.441112 5.223928 47 H 4.005068 4.724223 5.637667 5.959450 5.405800 48 H 2.663181 3.187432 3.925587 4.235475 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483070 0.000000 33 H 3.099047 4.160671 0.000000 34 H 4.432177 4.992605 4.943493 0.000000 35 H 2.826885 7.117660 4.779479 3.483024 0.000000 36 H 7.847482 8.722838 8.547652 5.226740 5.203740 37 H 9.140211 8.363587 9.278188 5.640288 6.814234 38 H 11.037441 9.107734 10.902321 7.027928 8.939598 39 H 9.436747 7.356030 9.471127 5.015996 8.079457 40 H 7.118490 6.432137 7.550335 2.749122 5.623593 41 H 3.368667 5.273161 4.193633 3.168536 4.519165 42 H 3.389583 7.994737 4.818593 6.929466 6.058257 43 H 2.135477 8.013860 4.107963 6.553552 4.569801 44 H 2.800646 5.152355 2.688977 3.638212 2.564080 45 H 4.101927 4.590910 3.792122 2.551068 3.022431 46 H 4.247334 7.394410 6.229642 2.649468 3.061933 47 H 4.426933 8.580167 6.823558 3.884173 2.514478 48 H 3.065674 7.872794 5.720532 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306866 0.000000 38 H 4.709211 2.457823 0.000000 39 H 6.300248 4.958166 4.303582 0.000000 40 H 4.761543 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808564 10.093133 7.332197 5.429202 42 H 11.086559 12.243676 13.920544 11.572756 9.485737 43 H 9.717746 11.163449 13.134127 11.540363 9.228552 44 H 6.028952 7.106433 9.059735 8.294977 6.099199 45 H 4.822900 5.523236 7.340155 6.664989 4.587934 46 H 5.806161 6.871096 8.446841 6.371387 4.035785 47 H 5.371789 6.958773 8.857351 7.538839 5.152512 48 H 6.700827 8.106803 9.918428 8.081789 5.696704 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976520 4.522265 0.000000 45 H 4.562972 7.192362 6.079098 1.773114 0.000000 46 H 3.491175 6.396895 6.059444 4.762527 4.399947 47 H 4.892509 6.874094 5.986096 4.910840 4.820452 48 H 3.549987 5.132956 4.547085 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916331355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000017 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2567. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2567. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1332 708. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000056 -0.000000311 -0.000000326 2 9 0.000000170 0.000000419 0.000000211 3 9 0.000000413 0.000001057 0.000000288 4 8 0.000000157 0.000000276 -0.000000136 5 7 -0.000000003 0.000000139 0.000000588 6 7 -0.000000186 0.000000078 0.000000584 7 7 0.000000043 0.000000283 0.000000872 8 7 -0.000000092 -0.000000171 -0.000000300 9 7 -0.000000391 -0.000001080 -0.000000538 10 6 -0.000000096 -0.000000060 0.000000850 11 6 -0.000000126 0.000000109 0.000000772 12 6 0.000000027 0.000000037 0.000000264 13 6 0.000000041 0.000000328 0.000000028 14 6 0.000000093 0.000000038 -0.000000194 15 6 0.000000197 0.000000329 -0.000000358 16 6 -0.000000033 -0.000000131 -0.000000196 17 6 -0.000000164 -0.000000526 -0.000000453 18 6 -0.000000059 -0.000000480 -0.000000354 19 6 -0.000000367 -0.000000959 -0.000000525 20 6 -0.000000155 -0.000000589 -0.000000448 21 6 -0.000000282 -0.000000868 -0.000000458 22 6 -0.000000254 -0.000001026 -0.000000491 23 6 -0.000000295 -0.000000846 -0.000000461 24 6 -0.000000197 -0.000000585 -0.000000346 25 6 -0.000000178 -0.000000427 -0.000000364 26 6 0.000000192 0.000000441 0.000000174 27 6 0.000000230 0.000000662 0.000000229 28 6 0.000000291 0.000000907 0.000000319 29 6 0.000000405 0.000000973 0.000000343 30 6 0.000000257 0.000000826 0.000000376 31 6 0.000000148 0.000000586 0.000000262 32 1 -0.000000122 0.000000002 0.000000885 33 1 0.000000039 0.000000391 0.000000776 34 1 -0.000000034 -0.000000058 0.000000158 35 1 0.000000108 0.000000186 -0.000000100 36 1 -0.000000255 -0.000000728 -0.000000486 37 1 -0.000000352 -0.000000970 -0.000000414 38 1 -0.000000421 -0.000001192 -0.000000502 39 1 -0.000000152 -0.000000472 -0.000000419 40 1 -0.000000041 -0.000000267 -0.000000366 41 1 0.000000218 0.000000602 0.000000151 42 1 0.000000423 0.000001177 0.000000427 43 1 0.000000306 0.000000875 0.000000381 44 1 -0.000000028 0.000000085 0.000000399 45 1 -0.000000064 -0.000000147 0.000000227 46 1 0.000000192 0.000000318 -0.000000438 47 1 0.000000190 0.000000250 -0.000000573 48 1 0.000000262 0.000000519 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001192 RMS 0.000000452 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 0.000000034 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 112 DE= -4.32D-11 DEPred=-9.46D-12 R= 4.56D+00 Trust test= 4.56D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00211 0.00312 0.00337 0.00404 0.00777 Eigenvalues --- 0.00958 0.00970 0.01164 0.01463 0.01656 Eigenvalues --- 0.01805 0.01903 0.02037 0.02074 0.02078 Eigenvalues --- 0.02139 0.02153 0.02174 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02269 0.02291 0.02297 0.02424 Eigenvalues --- 0.02458 0.02504 0.03155 0.04625 0.04750 Eigenvalues --- 0.04908 0.05048 0.05501 0.05563 0.05595 Eigenvalues --- 0.05699 0.05962 0.06087 0.06673 0.07355 Eigenvalues --- 0.07593 0.08484 0.08855 0.09808 0.12757 Eigenvalues --- 0.15141 0.15328 0.15807 0.15915 0.15948 Eigenvalues --- 0.15969 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16038 0.16054 0.16150 0.17052 0.18591 Eigenvalues --- 0.19146 0.19579 0.20915 0.21793 0.22122 Eigenvalues --- 0.22244 0.22812 0.23012 0.23483 0.23847 Eigenvalues --- 0.24107 0.24502 0.24757 0.24914 0.25014 Eigenvalues --- 0.25068 0.25335 0.25740 0.26000 0.26912 Eigenvalues --- 0.27247 0.28669 0.29483 0.30452 0.31081 Eigenvalues --- 0.32920 0.33674 0.34455 0.34507 0.34527 Eigenvalues --- 0.34670 0.34723 0.34786 0.34840 0.35355 Eigenvalues --- 0.35420 0.35462 0.35483 0.35503 0.35511 Eigenvalues --- 0.35734 0.35919 0.36025 0.36636 0.37151 Eigenvalues --- 0.39702 0.41048 0.41711 0.42326 0.42497 Eigenvalues --- 0.42924 0.44171 0.45480 0.45781 0.46636 Eigenvalues --- 0.46881 0.47041 0.47068 0.47606 0.47867 Eigenvalues --- 0.48087 0.48685 0.49468 0.51386 0.51642 Eigenvalues --- 0.52816 0.53982 0.54312 0.56627 0.59733 Eigenvalues --- 0.64232 0.67781 1.26745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.11355032D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11000635D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 -0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 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0.00751 D84 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 0.00000 0.00000 -3.12572 D102 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D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.560143D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974693 6.690762 2 9 0 -2.005713 10.809889 2.800684 3 9 0 2.376881 9.376343 -0.045206 4 8 0 1.082203 8.429157 4.468246 5 7 0 1.113725 11.197464 5.094418 6 7 0 2.110726 10.925704 5.960578 7 7 0 2.709676 12.600563 4.564306 8 7 0 -0.487485 7.381428 6.489831 9 7 0 3.762026 4.214166 11.976207 10 6 0 3.041270 11.791813 5.602532 11 6 0 1.488465 12.192833 4.270739 12 6 0 -0.111225 10.433395 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351087 8.339120 4.375555 15 6 0 -1.359639 7.114140 3.454090 16 6 0 -1.472872 7.892053 5.805473 17 6 0 -2.183145 7.278344 8.048181 18 6 0 -0.863338 7.033940 7.768628 19 6 0 2.979138 4.695370 11.264640 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114190 6.366092 10.060063 22 6 0 0.815954 5.792534 10.910348 23 6 0 2.015210 5.286091 10.390444 24 6 0 2.268737 5.363321 9.014989 25 6 0 1.329044 5.936212 8.173048 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297355 1.971189 28 6 0 1.290967 9.730391 0.659123 29 6 0 0.322972 10.513903 0.051132 30 6 0 -0.795761 10.871924 0.795767 31 6 0 -0.904815 10.438426 2.106542 32 1 0 3.992239 11.844988 6.115386 33 1 0 0.847754 12.585377 3.493321 34 1 0 0.913497 7.994715 5.326202 35 1 0 -2.211900 8.970714 4.138447 36 1 0 -2.733201 7.070679 8.954776 37 1 0 -1.027598 6.774983 10.479589 38 1 0 0.624865 5.741247 11.976801 39 1 0 3.197447 4.972050 8.613622 40 1 0 1.520220 5.990332 7.107175 41 1 0 1.956271 8.687226 2.415416 42 1 0 0.444782 10.833872 -0.977527 43 1 0 -1.585663 11.482754 0.372735 44 1 0 -0.939445 11.086311 4.830999 45 1 0 -0.257529 10.108590 6.143624 46 1 0 -0.475116 6.499510 3.636289 47 1 0 -2.250845 6.507579 3.634409 48 1 0 -1.360419 7.421572 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907968 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436661 3.891314 5.597122 2.838416 0.000000 6 N 5.915074 5.190704 6.208123 3.085071 1.348369 7 N 7.622596 5.343386 5.635064 4.478674 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367285 9 N 9.343900 12.687025 13.156028 9.017599 10.155736 10 C 7.197942 5.855473 6.178418 4.053640 2.080111 11 C 6.593031 4.035205 5.229653 3.790687 1.345227 12 C 4.083231 3.012064 5.822690 2.419818 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875092 2.436718 3.842159 15 C 3.713295 3.808269 5.596804 2.953028 5.047944 16 C 1.735557 4.222137 7.159200 2.933438 4.256973 17 C 1.713547 6.327679 9.523568 4.980241 5.912154 18 C 2.541054 6.343759 8.777350 4.077289 5.328707 19 C 8.184604 11.570420 12.255074 7.983138 9.155798 20 C 3.980310 7.628430 9.477668 4.755232 6.038314 21 C 4.696554 8.719161 10.834367 6.079146 7.036162 22 C 6.070422 9.944964 11.632039 6.965870 7.945249 23 C 6.760363 10.211984 11.214444 6.769179 7.987797 24 C 6.292556 9.303419 9.909751 5.610712 7.123353 25 C 4.977692 7.983459 8.970627 4.472277 6.099598 26 C 5.258509 2.373359 3.623314 2.355569 3.015538 27 C 6.417899 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341878 4.030659 4.674993 29 C 7.831496 3.615303 2.349865 4.943025 5.150464 30 C 6.916896 2.342547 3.606890 4.793846 4.714924 31 C 5.596669 1.353438 4.065411 3.682804 3.684839 32 H 7.980649 6.930665 6.830554 4.780092 3.122100 33 H 6.782825 3.431381 5.015705 4.275465 2.135545 34 H 4.110054 4.777576 5.736062 0.976365 3.217361 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237663 10.603239 6.044147 6.836048 37 H 4.420603 8.729419 11.363488 6.582081 7.289971 38 H 6.768008 10.807969 12.681172 7.988267 8.796390 39 H 7.118213 9.743895 9.749176 5.797413 7.448656 40 H 4.920741 7.362486 7.959616 3.619899 5.597379 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865273 4.503374 2.593573 5.987103 6.119493 43 H 7.356768 2.554236 4.507039 5.763260 5.446317 44 H 4.151767 2.309874 6.139982 3.358440 2.072981 45 H 3.489192 3.837085 6.765938 2.724384 2.041279 46 H 4.206827 4.649767 5.473889 2.615518 5.169268 47 H 3.464306 4.389197 6.571546 3.936617 5.953736 48 H 4.608591 3.471784 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416296 0.000000 9 N 9.162933 11.241680 7.628251 0.000000 10 C 1.320702 1.357182 5.717596 9.927938 0.000000 11 C 2.201903 1.320524 5.654941 11.322652 2.084633 12 C 2.428929 3.599160 3.369686 10.039904 3.467600 13 C 3.296759 4.404941 2.968398 10.008631 4.285968 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731835 6.920458 3.169829 10.357015 6.772328 16 C 4.697794 6.419055 1.303868 8.888699 5.968818 17 C 6.008215 8.025154 2.305287 7.756522 7.324419 18 C 5.221105 7.349926 1.377438 6.859216 6.524975 19 C 8.228261 10.366251 6.483146 1.162239 9.078702 20 C 5.608518 7.846398 2.461030 5.390397 6.827365 21 C 6.522737 8.777597 3.730525 4.829850 7.698374 22 C 7.247489 9.497773 4.874885 3.508083 8.313621 23 C 7.172034 9.376975 5.086128 2.591339 8.142562 24 C 6.347795 8.507683 4.248051 3.509883 7.318960 25 C 5.513718 7.703423 2.867341 4.832066 6.620221 26 C 4.032520 4.368328 4.425232 11.345275 4.659877 27 C 4.408336 4.469458 5.183497 11.515521 4.782693 28 C 5.496017 5.049860 6.532815 12.830092 5.634742 29 C 6.187665 5.515365 7.205976 13.918376 6.311913 30 C 5.926704 5.429380 6.685878 13.787726 6.218841 31 C 4.917775 4.876473 5.360282 12.567064 5.442902 32 H 2.099795 2.149816 6.334943 9.624535 1.081753 33 H 3.230629 2.148021 6.151668 12.269046 3.144841 34 H 3.229007 5.002057 1.921693 8.162673 4.361390 35 H 5.082051 6.130177 3.320910 10.942716 6.139864 36 H 6.876777 8.915197 3.348994 7.712113 8.177478 37 H 6.891954 9.104679 4.071568 5.633662 8.093822 38 H 8.079685 10.312213 5.833897 3.489092 9.114805 39 H 6.607996 8.650381 4.888181 3.492866 7.456555 40 H 5.101106 7.181653 2.519353 5.646940 6.183423 41 H 4.195571 4.527644 4.927262 10.708769 4.579671 42 H 7.135902 6.242024 8.279488 14.920584 7.138387 43 H 6.722915 6.104810 7.446189 14.699344 6.989621 44 H 3.256576 3.959820 4.084379 10.971974 4.115712 45 H 2.511934 4.184314 2.758650 9.215209 3.742739 46 H 5.628508 6.944564 2.986743 9.629663 6.651282 47 H 6.629796 7.911759 3.467922 10.535651 7.733247 48 H 6.080014 6.931680 4.176794 11.319269 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782152 4.813014 3.912256 4.670203 18 C 6.661860 4.379521 4.266506 3.668016 4.343729 19 C 10.360922 8.962786 8.925031 8.915562 9.256355 20 C 7.374860 5.359819 5.279502 4.930517 5.474340 21 C 8.368733 6.405258 6.525921 6.142995 6.763844 22 C 9.246648 7.484605 7.592210 7.340619 7.878808 23 C 9.242907 7.673300 7.625208 7.538688 7.927443 24 C 8.352183 6.826713 6.592810 6.594153 6.866882 25 C 7.375549 5.627582 5.337018 5.232401 5.557435 26 C 3.298165 2.514032 1.523566 2.534569 2.995633 27 C 3.710393 3.580683 2.532167 3.620004 3.662516 28 C 4.375660 4.720968 3.806714 4.767384 4.656428 29 C 4.688525 5.079993 4.350247 5.121795 5.096047 30 C 4.363246 4.392022 3.848214 4.420223 4.637412 31 C 3.672802 3.108368 2.562049 3.123246 3.615747 32 H 3.129314 4.453988 5.212208 6.623387 7.622730 33 H 1.081194 2.858399 3.576231 4.862503 5.899877 34 H 4.366782 2.653892 1.922023 2.480058 3.073656 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123984 5.740239 5.872315 4.948580 5.669753 37 H 8.615886 6.560172 6.818617 6.309548 7.041513 38 H 10.087227 8.347755 8.555192 8.272380 8.857747 39 H 8.597730 7.282561 6.933638 7.070186 7.209462 40 H 6.820366 5.136493 4.617552 4.606838 4.785557 41 H 3.993788 3.820294 2.723204 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060658 43 H 5.014869 5.072944 4.697425 5.095098 5.350759 44 H 2.726358 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055750 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760421 27 C 4.869611 7.232941 6.550392 10.525408 7.367876 28 C 6.123986 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959616 12.727803 9.090936 31 C 4.526454 6.850060 6.606925 11.486450 7.762236 32 H 6.751976 7.919931 7.032498 8.868947 7.123445 33 H 5.723516 7.622184 7.212804 11.277783 8.073479 34 H 2.436185 4.184681 3.169492 7.100535 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761656 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513101 8.771916 8.661001 13.621291 9.867023 44 H 3.381927 5.137866 5.005714 9.878824 6.125896 45 H 2.550380 3.917349 3.530031 8.124270 4.475608 46 H 2.764064 4.794658 4.184801 8.566127 5.079880 47 H 2.689893 4.481077 4.392493 9.426412 5.577316 48 H 3.434239 5.704170 5.400073 10.234685 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033777 9.075260 9.029449 7.920554 6.709402 27 C 8.700375 9.608574 9.363335 8.141105 7.055679 28 C 10.083187 10.991814 10.722637 9.478810 8.417619 29 C 10.843162 11.851452 11.708760 10.519754 9.377257 30 C 10.324449 11.432522 11.452550 10.358159 9.126901 31 C 8.970367 10.102096 10.183129 9.140829 7.877978 32 H 7.901997 8.349410 8.074893 7.306857 6.800016 33 H 9.095435 10.057634 10.110036 9.201418 8.145113 34 H 5.110577 6.003482 5.847817 4.729488 3.537604 35 H 6.800734 8.070153 8.398355 7.541224 6.166400 36 H 2.928706 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253187 9.046735 8.670193 7.395968 6.411849 42 H 11.920650 12.917988 12.746563 11.537075 10.416430 43 H 11.053949 12.214239 12.317443 11.269091 10.005225 44 H 7.092576 8.250090 8.560372 7.781441 6.545140 45 H 5.418979 6.519383 6.815960 6.094615 4.903520 46 H 6.435289 7.421496 7.300186 6.144109 4.914721 47 H 6.773060 7.928166 8.083023 7.119451 5.808727 48 H 7.826869 8.928789 8.928321 7.816193 6.534863 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632361 5.619144 6.445091 7.211829 7.222890 33 H 3.133943 3.638435 4.047229 4.051551 3.593585 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760413 4.038208 4.995286 5.051054 4.097995 36 H 7.295013 8.309026 9.596137 10.023515 9.207201 37 H 8.337193 9.144818 10.514359 11.160478 10.517370 38 H 10.054505 10.633254 12.018602 12.848773 12.383761 39 H 8.143524 8.179315 9.463115 10.596744 10.577007 40 H 5.888134 6.118060 7.457746 8.466631 8.308284 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652279 4.735099 5.441107 5.223924 47 H 4.005067 4.724221 5.637666 5.959449 5.405799 48 H 2.663181 3.187432 3.925587 4.235473 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483084 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992601 4.943475 0.000000 35 H 2.826886 7.117660 4.779483 3.483022 0.000000 36 H 7.847484 8.722826 8.547667 5.226739 5.203740 37 H 9.140230 8.363611 9.278230 5.640301 6.814241 38 H 11.037455 9.107747 10.902349 7.027937 8.939602 39 H 9.436732 7.355960 9.471076 5.015981 8.079452 40 H 7.118473 6.432069 7.550282 2.749096 5.623588 41 H 3.368667 5.273177 4.193599 3.168536 4.519165 42 H 3.389583 7.994762 4.818572 6.929466 6.058259 43 H 2.135477 8.013878 4.107962 6.553552 4.569803 44 H 2.800646 5.152354 2.688989 3.638212 2.564083 45 H 4.101927 4.590905 3.792127 2.551068 3.022427 46 H 4.247332 7.394412 6.229623 2.649470 3.061933 47 H 4.426932 8.580167 6.823550 3.884173 2.514479 48 H 3.065672 7.872802 5.720518 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306853 0.000000 38 H 4.709207 2.457821 0.000000 39 H 6.300255 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808577 10.093142 7.332176 5.429178 42 H 11.086560 12.243691 13.920555 11.572738 9.485718 43 H 9.717750 11.163469 13.134141 11.540348 9.228536 44 H 6.028963 7.106468 9.059760 8.294957 6.099175 45 H 4.822906 5.523272 7.340180 6.664968 4.587905 46 H 5.806159 6.871090 8.446837 6.371397 4.035800 47 H 5.371783 6.958759 8.857340 7.538853 5.152531 48 H 6.700823 8.106800 9.918426 8.081796 5.696713 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491171 6.396890 6.059441 4.762529 4.399947 47 H 4.892507 6.874093 5.986096 4.910843 4.820451 48 H 3.549988 5.132955 4.547082 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918547756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000017 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3277. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3249 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3277. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2792 367. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000048 -0.000000337 -0.000000279 2 9 0.000000124 0.000000412 0.000000257 3 9 0.000000370 0.000001070 0.000000325 4 8 0.000000097 0.000000173 -0.000000034 5 7 -0.000000160 0.000000013 0.000000396 6 7 -0.000000011 -0.000000045 0.000000817 7 7 -0.000000202 0.000000143 0.000000982 8 7 0.000000029 -0.000000214 -0.000000336 9 7 -0.000000363 -0.000001093 -0.000000509 10 6 -0.000000059 0.000000070 0.000000590 11 6 0.000000142 0.000000466 0.000000814 12 6 0.000000007 -0.000000023 0.000000266 13 6 0.000000128 0.000000227 0.000000165 14 6 0.000000117 0.000000112 -0.000000166 15 6 0.000000180 0.000000323 -0.000000367 16 6 -0.000000083 -0.000000092 -0.000000314 17 6 -0.000000195 -0.000000513 -0.000000487 18 6 -0.000000253 -0.000000476 -0.000000182 19 6 -0.000000441 -0.000000931 -0.000000614 20 6 -0.000000191 -0.000000581 -0.000000373 21 6 -0.000000293 -0.000000832 -0.000000410 22 6 -0.000000240 -0.000001011 -0.000000504 23 6 -0.000000267 -0.000000863 -0.000000379 24 6 -0.000000219 -0.000000594 -0.000000386 25 6 -0.000000058 -0.000000530 -0.000000394 26 6 0.000000177 0.000000510 0.000000192 27 6 0.000000301 0.000000633 0.000000174 28 6 0.000000321 0.000000917 0.000000247 29 6 0.000000365 0.000000986 0.000000378 30 6 0.000000319 0.000000802 0.000000338 31 6 0.000000147 0.000000622 0.000000188 32 1 -0.000000173 -0.000000036 0.000000880 33 1 0.000000027 0.000000365 0.000000799 34 1 0.000000016 0.000000030 -0.000000004 35 1 0.000000076 0.000000186 -0.000000122 36 1 -0.000000185 -0.000000739 -0.000000504 37 1 -0.000000329 -0.000000924 -0.000000428 38 1 -0.000000420 -0.000001158 -0.000000497 39 1 -0.000000156 -0.000000504 -0.000000433 40 1 -0.000000066 -0.000000271 -0.000000404 41 1 0.000000222 0.000000602 0.000000169 42 1 0.000000428 0.000001169 0.000000443 43 1 0.000000301 0.000000868 0.000000404 44 1 -0.000000031 0.000000093 0.000000336 45 1 -0.000000130 -0.000000123 0.000000299 46 1 0.000000211 0.000000315 -0.000000426 47 1 0.000000198 0.000000265 -0.000000564 48 1 0.000000270 0.000000516 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001169 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000038 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 113 DE= 1.96D-11 DEPred=-8.56D-12 R=-2.28D+00 Trust test=-2.28D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00223 0.00302 0.00336 0.00424 0.00786 Eigenvalues --- 0.00958 0.00983 0.01150 0.01459 0.01655 Eigenvalues --- 0.01805 0.01902 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02174 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02269 0.02291 0.02294 0.02423 Eigenvalues --- 0.02467 0.02503 0.03158 0.04625 0.04731 Eigenvalues --- 0.04887 0.05045 0.05501 0.05569 0.05593 Eigenvalues --- 0.05779 0.06027 0.06096 0.06674 0.07384 Eigenvalues --- 0.07556 0.08486 0.08841 0.09812 0.12746 Eigenvalues --- 0.15157 0.15331 0.15813 0.15914 0.15941 Eigenvalues --- 0.15969 0.16002 0.16003 0.16010 0.16027 Eigenvalues --- 0.16041 0.16053 0.16144 0.17056 0.18655 Eigenvalues --- 0.19068 0.19569 0.20842 0.21812 0.22121 Eigenvalues --- 0.22331 0.22842 0.23009 0.23481 0.23848 Eigenvalues --- 0.24110 0.24503 0.24745 0.24912 0.25012 Eigenvalues --- 0.25070 0.25332 0.25741 0.25973 0.26902 Eigenvalues --- 0.27217 0.28673 0.29485 0.30445 0.31091 Eigenvalues --- 0.32916 0.33693 0.34453 0.34511 0.34528 Eigenvalues --- 0.34666 0.34725 0.34791 0.34845 0.35355 Eigenvalues --- 0.35420 0.35462 0.35482 0.35503 0.35512 Eigenvalues --- 0.35734 0.35918 0.36026 0.36653 0.37142 Eigenvalues --- 0.39717 0.41001 0.41696 0.42270 0.42520 Eigenvalues --- 0.42847 0.44154 0.45433 0.45762 0.46658 Eigenvalues --- 0.46866 0.47030 0.47089 0.47608 0.47836 Eigenvalues --- 0.48087 0.48689 0.49356 0.51370 0.51433 Eigenvalues --- 0.52881 0.53979 0.54336 0.56646 0.59713 Eigenvalues --- 0.64152 0.67769 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.49469919D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23299106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.492831D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963370 7.974692 6.690760 2 9 0 -2.005712 10.809885 2.800686 3 9 0 2.376888 9.376353 -0.045203 4 8 0 1.082206 8.429154 4.468245 5 7 0 1.113721 11.197466 5.094416 6 7 0 2.110733 10.925702 5.960562 7 7 0 2.709654 12.600587 4.564308 8 7 0 -0.487483 7.381422 6.489829 9 7 0 3.762019 4.214158 11.976210 10 6 0 3.041266 11.791823 5.602518 11 6 0 1.488443 12.192851 4.270749 12 6 0 -0.111225 10.433390 5.111897 13 6 0 -0.056024 9.193825 4.178893 14 6 0 -1.351083 8.339114 4.375553 15 6 0 -1.359631 7.114135 3.454088 16 6 0 -1.472869 7.892047 5.805470 17 6 0 -2.183144 7.278344 8.048180 18 6 0 -0.863338 7.033938 7.768627 19 6 0 2.979132 4.695364 11.264642 20 6 0 0.124099 6.441113 8.680366 21 6 0 -0.114178 6.366120 10.060067 22 6 0 0.815965 5.792560 10.910352 23 6 0 2.015206 5.286086 10.390445 24 6 0 2.268721 5.363287 9.014987 25 6 0 1.329030 5.936180 8.173045 26 6 0 0.063087 9.648904 2.729765 27 6 0 1.179776 9.297359 1.971191 28 6 0 1.290972 9.730398 0.659125 29 6 0 0.322976 10.513908 0.051135 30 6 0 -0.795758 10.871926 0.795770 31 6 0 -0.904812 10.438425 2.106545 32 1 0 3.992241 11.844998 6.115361 33 1 0 0.847720 12.585401 3.493344 34 1 0 0.913502 7.994711 5.326201 35 1 0 -2.211897 8.970707 4.138443 36 1 0 -2.733199 7.070680 8.954775 37 1 0 -1.027574 6.775037 10.479594 38 1 0 0.624886 5.741297 11.976809 39 1 0 3.197420 4.971992 8.613618 40 1 0 1.520196 5.990278 7.107169 41 1 0 1.956277 8.687230 2.415418 42 1 0 0.444786 10.833879 -0.977523 43 1 0 -1.585661 11.482755 0.372739 44 1 0 -0.939448 11.086302 4.831003 45 1 0 -0.257526 10.108583 6.143627 46 1 0 -0.475108 6.499505 3.636289 47 1 0 -2.250837 6.507573 3.634404 48 1 0 -1.360408 7.421567 2.405470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907963 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436658 3.891308 5.597118 2.838421 0.000000 6 N 5.915080 5.190698 6.208102 3.085065 1.348369 7 N 7.622591 5.343375 5.635069 4.478690 2.190152 8 N 2.553891 5.260148 7.408847 2.765586 4.367290 9 N 9.343899 12.687023 13.156033 9.017600 10.155745 10 C 7.197945 5.855463 6.178401 4.053644 2.080111 11 C 6.593023 4.035195 5.229669 3.790705 1.345227 12 C 4.083226 3.012064 5.822689 2.419819 1.443817 13 C 4.030932 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713298 3.808270 5.596806 2.953025 5.047944 16 C 1.735557 4.222135 7.159201 2.933439 4.256975 17 C 1.713547 6.327674 9.523570 4.980242 5.912153 18 C 2.541053 6.343756 8.777352 4.077290 5.328708 19 C 8.184603 11.570419 12.255079 7.983140 9.155806 20 C 3.980310 7.628427 9.477671 4.755233 6.038318 21 C 4.696555 8.719149 10.834362 6.079138 7.036144 22 C 6.070423 9.944953 11.632035 6.965864 7.945236 23 C 6.760362 10.211982 11.214448 6.769181 7.987804 24 C 6.292554 9.303426 9.909765 5.610723 7.123380 25 C 4.977690 7.983467 8.970640 4.472290 6.099626 26 C 5.258508 2.373359 3.623314 2.355569 3.015535 27 C 6.417899 3.622585 2.346308 2.645483 3.656406 28 C 7.586998 4.076726 1.341878 4.030659 4.674988 29 C 7.831494 3.615303 2.349865 4.943025 5.150458 30 C 6.916893 2.342547 3.606890 4.793846 4.714917 31 C 5.596666 1.353438 4.065411 3.682803 3.684833 32 H 7.980656 6.930654 6.830529 4.780092 3.122100 33 H 6.782810 3.431371 5.015741 4.275489 2.135545 34 H 4.110056 4.777576 5.736062 0.976365 3.217367 35 H 2.840964 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237659 10.603241 6.044147 6.836046 37 H 4.420604 8.729397 11.363474 6.582065 7.289935 38 H 6.768009 10.807953 12.681163 7.988256 8.796366 39 H 7.118211 9.743908 9.749197 5.797432 7.448698 40 H 4.920737 7.362501 7.959638 3.619926 5.597428 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865271 4.503374 2.593573 5.987103 6.119486 43 H 7.356764 2.554236 4.507039 5.763260 5.446310 44 H 4.151755 2.309873 6.139983 3.358440 2.072980 45 H 3.489189 3.837086 6.765937 2.724384 2.041280 46 H 4.206830 4.649769 5.473894 2.615516 5.169269 47 H 3.464311 4.389198 6.571548 3.936615 5.953736 48 H 4.608595 3.471788 4.877947 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426373 6.416307 0.000000 9 N 9.162946 11.241705 7.628250 0.000000 10 C 1.320702 1.357182 5.717607 9.927963 0.000000 11 C 2.201903 1.320524 5.654949 11.322668 2.084632 12 C 2.428930 3.599160 3.369685 10.039903 3.467600 13 C 3.296753 4.404946 2.968398 10.008631 4.285967 14 C 4.602919 5.889428 2.476519 10.046346 5.720085 15 C 5.731831 6.920464 3.169828 10.357013 6.772327 16 C 4.697800 6.419060 1.303868 8.888698 5.968824 17 C 6.008224 8.025154 2.305287 7.756521 7.324426 18 C 5.221114 7.349933 1.377438 6.859215 6.524986 19 C 8.228274 10.366274 6.483145 1.162239 9.078725 20 C 5.608528 7.846410 2.461030 5.390396 6.827380 21 C 6.522727 8.777584 3.730522 4.829850 7.698366 22 C 7.247482 9.497766 4.874883 3.508082 8.313617 23 C 7.172047 9.376996 5.086127 2.591339 8.142583 24 C 6.347829 8.507730 4.248052 3.509883 7.319006 25 C 5.513753 7.703468 2.867344 4.832066 6.620266 26 C 4.032507 4.368329 4.425232 11.345276 4.659867 27 C 4.408318 4.469463 5.183498 11.515525 4.782681 28 C 5.495998 5.049861 6.532817 12.830096 5.634726 29 C 6.187647 5.515360 7.205976 13.918379 6.311895 30 C 5.926690 5.429370 6.685878 13.787728 6.218825 31 C 4.917764 4.876465 5.360281 12.567064 5.442890 32 H 2.099795 2.149816 6.334956 9.624566 1.081753 33 H 3.230629 2.148021 6.151674 12.269061 3.144841 34 H 3.229007 5.002073 1.921696 8.162674 4.361398 35 H 5.082052 6.130175 3.320911 10.942715 6.139864 36 H 6.876786 8.915196 3.348994 7.712110 8.177486 37 H 6.891926 9.104642 4.071563 5.633663 8.093792 38 H 8.079667 10.312190 5.833894 3.489092 9.114787 39 H 6.608045 8.650450 4.888184 3.492865 7.456622 40 H 5.101162 7.181722 2.519358 5.646940 6.183491 41 H 4.195552 4.527656 4.927264 10.708773 4.579662 42 H 7.135883 6.242017 8.279489 14.920587 7.138368 43 H 6.722901 6.104796 7.446188 14.699344 6.989604 44 H 3.256579 3.959815 4.084375 10.971971 4.115712 45 H 2.511941 4.184314 2.758649 9.215206 3.742743 46 H 5.628502 6.944575 2.986741 9.629659 6.651284 47 H 6.629794 7.911764 3.467922 10.535649 7.733248 48 H 6.080005 6.931684 4.176793 11.319266 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374607 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879781 3.914627 2.559266 1.532888 0.000000 16 C 5.442578 2.965390 2.519489 1.503118 2.479308 17 C 7.204298 4.782146 4.813012 3.912257 4.670206 18 C 6.661862 4.379516 4.266504 3.668015 4.343730 19 C 10.360937 8.962785 8.925030 8.915561 9.256353 20 C 7.374866 5.359816 5.279501 4.930516 5.474340 21 C 8.368715 6.405238 6.525910 6.142992 6.763848 22 C 9.246636 7.484588 7.592201 7.340616 7.878810 23 C 9.242920 7.673298 7.625208 7.538688 7.927442 24 C 8.352219 6.826726 6.592819 6.594154 6.866877 25 C 7.375585 5.627598 5.337029 5.232403 5.557430 26 C 3.298172 2.514032 1.523567 2.534569 2.995634 27 C 3.710407 3.580682 2.532167 3.620004 3.662517 28 C 4.375671 4.720967 3.806715 4.767385 4.656430 29 C 4.688529 5.079993 4.350247 5.121795 5.096049 30 C 4.363243 4.392021 3.848214 4.420222 4.637414 31 C 3.672800 3.108368 2.562049 3.123245 3.615749 32 H 3.129313 4.453988 5.212205 6.623388 7.622728 33 H 1.081194 2.858398 3.576244 4.862507 5.899889 34 H 4.366797 2.653892 1.922023 2.480059 3.073655 35 H 4.908384 2.738590 2.167765 1.093678 2.154428 36 H 8.123976 5.740233 5.872313 4.948581 5.669756 37 H 8.615846 6.560138 6.818598 6.309542 7.041519 38 H 10.087201 8.347730 8.555178 8.272376 8.857751 39 H 8.597786 7.282585 6.933654 7.070190 7.209455 40 H 6.820425 5.136524 4.617573 4.606843 4.785546 41 H 3.993808 3.820293 2.723205 3.860304 3.814278 42 H 5.520904 6.127853 5.434079 6.172877 6.060660 43 H 5.014861 5.072943 4.697425 5.095098 5.350761 44 H 2.726351 1.091399 2.187957 2.814946 4.224993 45 H 3.301553 1.091499 2.176595 2.730014 4.173126 46 H 6.055762 4.217260 2.780182 2.167488 1.092404 47 H 6.834437 4.708818 3.511356 2.171037 1.093014 48 H 5.861772 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608063 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228159 0.000000 21 C 4.719756 3.026625 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157099 3.761962 2.484975 3.717585 1.401496 26 C 3.860785 6.241045 5.752081 10.290043 6.760421 27 C 4.869612 7.232942 6.550393 10.525411 7.367878 28 C 6.123987 8.525267 7.902972 11.860794 8.747645 29 C 6.573552 8.983443 8.548522 12.909429 9.544152 30 C 5.868156 8.211950 7.959614 12.727804 9.090935 31 C 4.526453 6.850057 6.606923 11.486450 7.762235 32 H 6.751984 7.919943 7.032513 8.868977 7.123465 33 H 5.723515 7.622173 7.212802 11.277796 8.073481 34 H 2.436187 4.184683 3.169494 7.100536 3.779848 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603661 2.938675 37 H 4.826327 2.738692 2.728249 4.582034 2.162193 38 H 6.863798 5.067708 4.646990 2.672758 3.406914 39 H 6.182558 5.881279 4.631995 2.674342 3.407062 40 H 3.777511 4.032287 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761660 6.903007 42 H 7.638113 10.050431 9.625273 13.927487 10.614804 43 H 6.513100 8.771913 8.660998 13.621291 9.867021 44 H 3.381921 5.137855 5.005706 9.878820 6.125889 45 H 2.550381 3.917344 3.530026 8.124266 4.475603 46 H 2.764064 4.794660 4.184801 8.566124 5.079879 47 H 2.689894 4.481082 4.392495 9.426410 5.577318 48 H 3.434239 5.704173 5.400073 10.234682 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033767 9.075253 9.029449 7.920564 6.709413 27 C 8.700367 9.608568 9.363337 8.141116 7.055692 28 C 10.083180 10.991808 10.722640 9.478822 8.417632 29 C 10.843153 11.851446 11.708762 10.519765 9.377268 30 C 10.324439 11.432514 11.452550 10.358168 9.126910 31 C 8.970356 10.102087 10.183129 9.140837 7.877987 32 H 7.901993 8.349412 8.074920 7.306910 6.800065 33 H 9.095414 10.057619 10.110046 9.201451 8.145146 34 H 5.110570 6.003477 5.847818 4.729498 3.537617 35 H 6.800730 8.070150 8.398355 7.541226 6.166403 36 H 2.928710 4.249051 5.271932 5.285642 4.289510 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253182 9.046731 8.670197 7.395981 6.411863 42 H 11.920642 12.917982 12.746565 11.537086 10.416441 43 H 11.053938 12.214230 12.317442 11.269099 10.005233 44 H 7.092553 8.250071 8.560367 7.781451 6.545151 45 H 5.418956 6.519364 6.815956 6.094626 4.903534 46 H 6.435292 7.421498 7.300183 6.144101 4.914713 47 H 6.773069 7.928174 8.083022 7.119442 5.808717 48 H 7.826871 8.928790 8.928319 7.816188 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632348 5.619126 6.445068 7.211806 7.222870 33 H 3.133962 3.638466 4.047260 4.051573 3.593594 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295012 8.309026 9.596138 10.023514 9.207199 37 H 8.337175 9.144803 10.514343 11.160461 10.517351 38 H 10.054492 10.633243 12.018592 12.848761 12.383747 39 H 8.143541 8.179335 9.463135 10.596763 10.577024 40 H 5.888155 6.118083 7.457768 8.466651 8.308302 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976795 4.043477 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321167 3.652283 4.735104 5.441112 5.223928 47 H 4.005068 4.724223 5.637667 5.959450 5.405800 48 H 2.663181 3.187432 3.925587 4.235475 3.849019 31 32 33 34 35 31 C 0.000000 32 H 6.483069 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432177 4.992606 4.943493 0.000000 35 H 2.826885 7.117660 4.779479 3.483024 0.000000 36 H 7.847482 8.722840 8.547652 5.226740 5.203740 37 H 9.140210 8.363586 9.278186 5.640287 6.814234 38 H 11.037441 9.107734 10.902320 7.027927 8.939597 39 H 9.436747 7.356034 9.471129 5.015997 8.079457 40 H 7.118491 6.432141 7.550338 2.749123 5.623594 41 H 3.368667 5.273161 4.193633 3.168536 4.519165 42 H 3.389583 7.994736 4.818593 6.929466 6.058257 43 H 2.135477 8.013858 4.107962 6.553552 4.569801 44 H 2.800646 5.152355 2.688977 3.638211 2.564080 45 H 4.101927 4.590910 3.792122 2.551068 3.022431 46 H 4.247335 7.394410 6.229642 2.649468 3.061933 47 H 4.426933 8.580168 6.823558 3.884173 2.514478 48 H 3.065674 7.872794 5.720532 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306867 0.000000 38 H 4.709212 2.457823 0.000000 39 H 6.300248 4.958166 4.303582 0.000000 40 H 4.761542 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808564 10.093132 7.332197 5.429203 42 H 11.086559 12.243675 13.920543 11.572757 9.485737 43 H 9.717746 11.163449 13.134127 11.540363 9.228553 44 H 6.028952 7.106430 9.059733 8.294977 6.099200 45 H 4.822900 5.523234 7.340153 6.664989 4.587935 46 H 5.806161 6.871096 8.446842 6.371386 4.035784 47 H 5.371789 6.958774 8.857351 7.538838 5.152511 48 H 6.700827 8.106803 9.918428 8.081789 5.696704 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976521 4.522265 0.000000 45 H 4.562972 7.192362 6.079098 1.773114 0.000000 46 H 3.491175 6.396895 6.059444 4.762527 4.399947 47 H 4.892509 6.874094 5.986096 4.910840 4.820453 48 H 3.549987 5.132956 4.547085 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916411525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000018 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2944 2780. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3048 2476. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000068 -0.000000307 -0.000000321 2 9 0.000000172 0.000000417 0.000000211 3 9 0.000000418 0.000001057 0.000000283 4 8 0.000000154 0.000000269 -0.000000128 5 7 -0.000000000 0.000000124 0.000000609 6 7 -0.000000200 0.000000095 0.000000561 7 7 0.000000078 0.000000304 0.000000869 8 7 -0.000000112 -0.000000161 -0.000000315 9 7 -0.000000402 -0.000001076 -0.000000546 10 6 -0.000000112 -0.000000081 0.000000859 11 6 -0.000000158 0.000000082 0.000000785 12 6 0.000000049 0.000000042 0.000000267 13 6 0.000000037 0.000000350 0.000000025 14 6 0.000000096 0.000000038 -0.000000190 15 6 0.000000194 0.000000327 -0.000000361 16 6 -0.000000000 -0.000000152 -0.000000167 17 6 -0.000000160 -0.000000522 -0.000000461 18 6 -0.000000048 -0.000000485 -0.000000360 19 6 -0.000000283 -0.000001007 -0.000000455 20 6 -0.000000162 -0.000000583 -0.000000453 21 6 -0.000000305 -0.000000857 -0.000000469 22 6 -0.000000315 -0.000000998 -0.000000475 23 6 -0.000000291 -0.000000852 -0.000000446 24 6 -0.000000199 -0.000000573 -0.000000425 25 6 -0.000000182 -0.000000419 -0.000000392 26 6 0.000000199 0.000000438 0.000000159 27 6 0.000000215 0.000000665 0.000000241 28 6 0.000000288 0.000000903 0.000000329 29 6 0.000000408 0.000000975 0.000000336 30 6 0.000000252 0.000000826 0.000000383 31 6 0.000000162 0.000000572 0.000000269 32 1 -0.000000118 0.000000004 0.000000886 33 1 0.000000034 0.000000400 0.000000765 34 1 -0.000000037 -0.000000054 0.000000155 35 1 0.000000111 0.000000185 -0.000000103 36 1 -0.000000256 -0.000000730 -0.000000478 37 1 -0.000000349 -0.000000974 -0.000000417 38 1 -0.000000425 -0.000001194 -0.000000487 39 1 -0.000000139 -0.000000476 -0.000000424 40 1 -0.000000044 -0.000000266 -0.000000352 41 1 0.000000214 0.000000607 0.000000149 42 1 0.000000423 0.000001179 0.000000423 43 1 0.000000302 0.000000878 0.000000379 44 1 -0.000000023 0.000000083 0.000000400 45 1 -0.000000062 -0.000000140 0.000000215 46 1 0.000000189 0.000000321 -0.000000439 47 1 0.000000191 0.000000249 -0.000000575 48 1 0.000000263 0.000000515 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001194 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000036 Search for a local minimum. Step number 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= 7.28D-12 DEPred=-9.49D-12 R=-7.66D-01 Trust test=-7.66D-01 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00219 0.00313 0.00340 0.00405 0.00779 Eigenvalues --- 0.00957 0.00974 0.01158 0.01464 0.01656 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02153 0.02175 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02269 0.02292 0.02297 0.02425 Eigenvalues --- 0.02461 0.02505 0.03154 0.04626 0.04742 Eigenvalues --- 0.04895 0.05044 0.05502 0.05566 0.05596 Eigenvalues --- 0.05685 0.05977 0.06087 0.06667 0.07363 Eigenvalues --- 0.07589 0.08485 0.08861 0.09811 0.12760 Eigenvalues --- 0.15198 0.15332 0.15791 0.15914 0.15946 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16027 Eigenvalues --- 0.16040 0.16053 0.16147 0.17055 0.18643 Eigenvalues --- 0.19170 0.19575 0.20928 0.21825 0.22117 Eigenvalues --- 0.22279 0.22809 0.23015 0.23481 0.23847 Eigenvalues --- 0.24103 0.24514 0.24755 0.24914 0.25016 Eigenvalues --- 0.25068 0.25344 0.25741 0.25991 0.26920 Eigenvalues --- 0.27245 0.28660 0.29486 0.30458 0.31117 Eigenvalues --- 0.32904 0.33706 0.34454 0.34508 0.34527 Eigenvalues --- 0.34674 0.34724 0.34768 0.34842 0.35355 Eigenvalues --- 0.35420 0.35462 0.35480 0.35503 0.35511 Eigenvalues --- 0.35734 0.35919 0.36026 0.36627 0.37148 Eigenvalues --- 0.39699 0.40946 0.41687 0.42268 0.42527 Eigenvalues --- 0.42907 0.44165 0.45479 0.45871 0.46645 Eigenvalues --- 0.46895 0.47028 0.47101 0.47607 0.47859 Eigenvalues --- 0.48087 0.48692 0.49432 0.51363 0.51726 Eigenvalues --- 0.52846 0.53998 0.54326 0.56674 0.59735 Eigenvalues --- 0.64224 0.67675 1.26708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.28432427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18579309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 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0.00751 D84 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.230273D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974694 6.690763 2 9 0 -2.005713 10.809888 2.800684 3 9 0 2.376881 9.376343 -0.045205 4 8 0 1.082203 8.429158 4.468246 5 7 0 1.113724 11.197464 5.094417 6 7 0 2.110725 10.925705 5.960578 7 7 0 2.709676 12.600564 4.564306 8 7 0 -0.487485 7.381428 6.489831 9 7 0 3.762026 4.214165 11.976206 10 6 0 3.041269 11.791814 5.602532 11 6 0 1.488464 12.192833 4.270739 12 6 0 -0.111225 10.433395 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351086 8.339120 4.375555 15 6 0 -1.359638 7.114139 3.454091 16 6 0 -1.472871 7.892053 5.805473 17 6 0 -2.183145 7.278345 8.048182 18 6 0 -0.863338 7.033940 7.768628 19 6 0 2.979138 4.695370 11.264640 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114190 6.366092 10.060063 22 6 0 0.815954 5.792534 10.910348 23 6 0 2.015210 5.286090 10.390443 24 6 0 2.268737 5.363320 9.014989 25 6 0 1.329044 5.936212 8.173048 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179771 9.297355 1.971189 28 6 0 1.290967 9.730391 0.659123 29 6 0 0.322972 10.513903 0.051132 30 6 0 -0.795760 10.871924 0.795767 31 6 0 -0.904815 10.438426 2.106542 32 1 0 3.992239 11.844989 6.115386 33 1 0 0.847754 12.585376 3.493321 34 1 0 0.913498 7.994715 5.326202 35 1 0 -2.211900 8.970714 4.138447 36 1 0 -2.733200 7.070681 8.954776 37 1 0 -1.027598 6.774984 10.479589 38 1 0 0.624865 5.741248 11.976801 39 1 0 3.197447 4.972049 8.613622 40 1 0 1.520220 5.990331 7.107175 41 1 0 1.956272 8.687226 2.415417 42 1 0 0.444782 10.833871 -0.977527 43 1 0 -1.585663 11.482754 0.372735 44 1 0 -0.939446 11.086311 4.830999 45 1 0 -0.257529 10.108590 6.143624 46 1 0 -0.475115 6.499510 3.636289 47 1 0 -2.250844 6.507579 3.634409 48 1 0 -1.360418 7.421571 2.405473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907968 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436660 3.891313 5.597122 2.838416 0.000000 6 N 5.915074 5.190704 6.208124 3.085071 1.348369 7 N 7.622595 5.343386 5.635064 4.478674 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367286 9 N 9.343900 12.687025 13.156027 9.017598 10.155737 10 C 7.197941 5.855473 6.178418 4.053641 2.080111 11 C 6.593031 4.035205 5.229653 3.790687 1.345227 12 C 4.083231 3.012064 5.822690 2.419818 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713295 3.808269 5.596804 2.953028 5.047944 16 C 1.735557 4.222137 7.159200 2.933438 4.256973 17 C 1.713547 6.327679 9.523568 4.980241 5.912154 18 C 2.541054 6.343759 8.777350 4.077289 5.328707 19 C 8.184604 11.570420 12.255073 7.983138 9.155798 20 C 3.980310 7.628430 9.477668 4.755232 6.038314 21 C 4.696554 8.719161 10.834367 6.079146 7.036161 22 C 6.070422 9.944964 11.632039 6.965870 7.945249 23 C 6.760363 10.211984 11.214443 6.769179 7.987797 24 C 6.292556 9.303419 9.909751 5.610712 7.123354 25 C 4.977692 7.983460 8.970627 4.472277 6.099599 26 C 5.258509 2.373359 3.623314 2.355569 3.015538 27 C 6.417899 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341878 4.030659 4.674993 29 C 7.831496 3.615303 2.349865 4.943025 5.150464 30 C 6.916896 2.342547 3.606890 4.793846 4.714924 31 C 5.596669 1.353438 4.065411 3.682804 3.684839 32 H 7.980649 6.930664 6.830555 4.780092 3.122100 33 H 6.782824 3.431381 5.015704 4.275465 2.135545 34 H 4.110054 4.777576 5.736062 0.976365 3.217362 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237663 10.603239 6.044147 6.836047 37 H 4.420603 8.729419 11.363488 6.582081 7.289970 38 H 6.768008 10.807969 12.681172 7.988267 8.796390 39 H 7.118213 9.743895 9.749176 5.797413 7.448657 40 H 4.920741 7.362486 7.959616 3.619900 5.597380 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865273 4.503374 2.593573 5.987103 6.119493 43 H 7.356768 2.554236 4.507039 5.763260 5.446317 44 H 4.151766 2.309874 6.139982 3.358440 2.072981 45 H 3.489191 3.837085 6.765938 2.724384 2.041279 46 H 4.206827 4.649767 5.473889 2.615518 5.169268 47 H 3.464306 4.389198 6.571546 3.936617 5.953736 48 H 4.608592 3.471785 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416297 0.000000 9 N 9.162934 11.241681 7.628251 0.000000 10 C 1.320702 1.357182 5.717596 9.927939 0.000000 11 C 2.201903 1.320524 5.654942 11.322652 2.084633 12 C 2.428929 3.599160 3.369686 10.039904 3.467600 13 C 3.296759 4.404941 2.968398 10.008631 4.285968 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731835 6.920458 3.169829 10.357015 6.772328 16 C 4.697794 6.419055 1.303868 8.888699 5.968818 17 C 6.008215 8.025154 2.305287 7.756522 7.324418 18 C 5.221105 7.349926 1.377438 6.859216 6.524975 19 C 8.228262 10.366251 6.483145 1.162239 9.078703 20 C 5.608518 7.846398 2.461030 5.390397 6.827365 21 C 6.522737 8.777596 3.730525 4.829849 7.698374 22 C 7.247489 9.497773 4.874885 3.508082 8.313621 23 C 7.172035 9.376976 5.086128 2.591339 8.142563 24 C 6.347796 8.507684 4.248051 3.509883 7.318961 25 C 5.513719 7.703424 2.867341 4.832066 6.620222 26 C 4.032520 4.368329 4.425232 11.345275 4.659877 27 C 4.408336 4.469458 5.183497 11.515521 4.782693 28 C 5.496018 5.049860 6.532816 12.830092 5.634742 29 C 6.187665 5.515365 7.205976 13.918376 6.311913 30 C 5.926704 5.429380 6.685878 13.787726 6.218841 31 C 4.917775 4.876473 5.360282 12.567064 5.442902 32 H 2.099795 2.149816 6.334944 9.624536 1.081753 33 H 3.230629 2.148021 6.151668 12.269047 3.144841 34 H 3.229008 5.002058 1.921693 8.162673 4.361391 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876776 8.915197 3.348994 7.712113 8.177477 37 H 6.891953 9.104678 4.071568 5.633662 8.093821 38 H 8.079685 10.312212 5.833897 3.489092 9.114804 39 H 6.607997 8.650382 4.888181 3.492866 7.456557 40 H 5.101107 7.181654 2.519353 5.646940 6.183425 41 H 4.195571 4.527644 4.927262 10.708769 4.579671 42 H 7.135902 6.242024 8.279488 14.920584 7.138387 43 H 6.722915 6.104810 7.446189 14.699344 6.989621 44 H 3.256576 3.959820 4.084379 10.971974 4.115712 45 H 2.511934 4.184314 2.758651 9.215209 3.742739 46 H 5.628508 6.944564 2.986743 9.629662 6.651282 47 H 6.629796 7.911759 3.467922 10.535651 7.733247 48 H 6.080014 6.931680 4.176794 11.319268 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782151 4.813014 3.912256 4.670203 18 C 6.661860 4.379521 4.266506 3.668016 4.343729 19 C 10.360922 8.962787 8.925031 8.915562 9.256354 20 C 7.374860 5.359819 5.279502 4.930517 5.474340 21 C 8.368733 6.405258 6.525921 6.142995 6.763844 22 C 9.246648 7.484605 7.592209 7.340618 7.878808 23 C 9.242907 7.673301 7.625208 7.538688 7.927443 24 C 8.352184 6.826713 6.592810 6.594152 6.866881 25 C 7.375550 5.627583 5.337019 5.232401 5.557435 26 C 3.298165 2.514032 1.523566 2.534569 2.995633 27 C 3.710393 3.580683 2.532167 3.620004 3.662516 28 C 4.375660 4.720968 3.806714 4.767384 4.656429 29 C 4.688525 5.079993 4.350247 5.121795 5.096047 30 C 4.363246 4.392022 3.848214 4.420223 4.637412 31 C 3.672802 3.108368 2.562049 3.123246 3.615747 32 H 3.129314 4.453988 5.212209 6.623387 7.622730 33 H 1.081194 2.858399 3.576231 4.862503 5.899877 34 H 4.366782 2.653892 1.922023 2.480057 3.073656 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123983 5.740239 5.872314 4.948580 5.669753 37 H 8.615885 6.560172 6.818617 6.309548 7.041513 38 H 10.087227 8.347755 8.555192 8.272379 8.857747 39 H 8.597731 7.282561 6.933638 7.070186 7.209462 40 H 6.820367 5.136494 4.617552 4.606838 4.785556 41 H 3.993788 3.820294 2.723204 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060658 43 H 5.014869 5.072944 4.697425 5.095098 5.350760 44 H 2.726358 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055750 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550392 10.525408 7.367876 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211952 7.959616 12.727803 9.090936 31 C 4.526454 6.850060 6.606925 11.486450 7.762236 32 H 6.751976 7.919930 7.032498 8.868949 7.123446 33 H 5.723516 7.622184 7.212804 11.277784 8.073479 34 H 2.436185 4.184681 3.169492 7.100535 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761656 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513101 8.771916 8.661001 13.621291 9.867023 44 H 3.381927 5.137865 5.005714 9.878824 6.125896 45 H 2.550380 3.917349 3.530030 8.124270 4.475608 46 H 2.764064 4.794658 4.184801 8.566126 5.079880 47 H 2.689893 4.481077 4.392493 9.426411 5.577316 48 H 3.434239 5.704170 5.400073 10.234684 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033777 9.075260 9.029449 7.920554 6.709402 27 C 8.700374 9.608573 9.363335 8.141105 7.055680 28 C 10.083187 10.991814 10.722637 9.478810 8.417620 29 C 10.843162 11.851452 11.708760 10.519754 9.377257 30 C 10.324449 11.432522 11.452550 10.358159 9.126901 31 C 8.970367 10.102096 10.183129 9.140829 7.877978 32 H 7.901997 8.349411 8.074894 7.306859 6.800017 33 H 9.095435 10.057634 10.110036 9.201419 8.145114 34 H 5.110577 6.003482 5.847817 4.729488 3.537605 35 H 6.800734 8.070153 8.398355 7.541224 6.166400 36 H 2.928706 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253187 9.046735 8.670193 7.395968 6.411849 42 H 11.920650 12.917988 12.746563 11.537075 10.416430 43 H 11.053949 12.214239 12.317443 11.269091 10.005225 44 H 7.092576 8.250090 8.560372 7.781441 6.545140 45 H 5.418979 6.519383 6.815960 6.094615 4.903521 46 H 6.435289 7.421496 7.300185 6.144108 4.914720 47 H 6.773060 7.928166 8.083022 7.119450 5.808726 48 H 7.826869 8.928788 8.928320 7.816193 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632361 5.619144 6.445091 7.211830 7.222890 33 H 3.133943 3.638434 4.047228 4.051551 3.593585 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760413 4.038208 4.995286 5.051054 4.097994 36 H 7.295013 8.309025 9.596137 10.023515 9.207201 37 H 8.337193 9.144818 10.514359 11.160478 10.517370 38 H 10.054505 10.633253 12.018602 12.848773 12.383761 39 H 8.143524 8.179315 9.463115 10.596744 10.577007 40 H 5.888134 6.118060 7.457746 8.466631 8.308284 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043477 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652279 4.735099 5.441107 5.223925 47 H 4.005067 4.724221 5.637666 5.959449 5.405800 48 H 2.663181 3.187432 3.925587 4.235473 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483084 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992601 4.943475 0.000000 35 H 2.826886 7.117660 4.779482 3.483022 0.000000 36 H 7.847484 8.722826 8.547666 5.226739 5.203740 37 H 9.140229 8.363610 9.278230 5.640301 6.814242 38 H 11.037455 9.107747 10.902349 7.027936 8.939602 39 H 9.436732 7.355963 9.471077 5.015981 8.079452 40 H 7.118473 6.432071 7.550283 2.749096 5.623588 41 H 3.368667 5.273178 4.193598 3.168536 4.519165 42 H 3.389583 7.994762 4.818572 6.929466 6.058259 43 H 2.135477 8.013878 4.107962 6.553552 4.569803 44 H 2.800646 5.152354 2.688989 3.638212 2.564083 45 H 4.101927 4.590905 3.792128 2.551068 3.022427 46 H 4.247332 7.394412 6.229623 2.649470 3.061933 47 H 4.426932 8.580168 6.823550 3.884172 2.514479 48 H 3.065672 7.872802 5.720517 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306853 0.000000 38 H 4.709207 2.457821 0.000000 39 H 6.300255 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808577 10.093141 7.332176 5.429178 42 H 11.086560 12.243691 13.920555 11.572738 9.485718 43 H 9.717750 11.163469 13.134141 11.540348 9.228537 44 H 6.028962 7.106468 9.059760 8.294957 6.099175 45 H 4.822905 5.523271 7.340180 6.664968 4.587906 46 H 5.806160 6.871090 8.446837 6.371396 4.035799 47 H 5.371783 6.958759 8.857340 7.538851 5.152530 48 H 6.700823 8.106800 9.918426 8.081795 5.696712 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491171 6.396890 6.059441 4.762529 4.399947 47 H 4.892507 6.874094 5.986096 4.910843 4.820451 48 H 3.549988 5.132955 4.547082 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918587765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000019 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2873 1486. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3112 1482. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000106 -0.000000320 -0.000000290 2 9 0.000000123 0.000000413 0.000000252 3 9 0.000000383 0.000001066 0.000000315 4 8 0.000000084 0.000000164 -0.000000017 5 7 -0.000000093 -0.000000006 0.000000444 6 7 -0.000000075 -0.000000003 0.000000744 7 7 -0.000000128 0.000000207 0.000000963 8 7 -0.000000045 -0.000000204 -0.000000305 9 7 -0.000000424 -0.000001053 -0.000000565 10 6 -0.000000070 0.000000009 0.000000634 11 6 0.000000040 0.000000398 0.000000834 12 6 0.000000034 -0.000000000 0.000000276 13 6 0.000000113 0.000000249 0.000000148 14 6 0.000000103 0.000000119 -0.000000171 15 6 0.000000187 0.000000325 -0.000000367 16 6 0.000000030 -0.000000130 -0.000000282 17 6 -0.000000166 -0.000000532 -0.000000465 18 6 -0.000000188 -0.000000468 -0.000000247 19 6 -0.000000101 -0.000001143 -0.000000306 20 6 -0.000000205 -0.000000585 -0.000000360 21 6 -0.000000313 -0.000000807 -0.000000508 22 6 -0.000000443 -0.000000922 -0.000000435 23 6 -0.000000382 -0.000000793 -0.000000477 24 6 -0.000000201 -0.000000567 -0.000000627 25 6 -0.000000147 -0.000000488 -0.000000404 26 6 0.000000188 0.000000504 0.000000188 27 6 0.000000276 0.000000639 0.000000191 28 6 0.000000316 0.000000912 0.000000268 29 6 0.000000367 0.000000989 0.000000367 30 6 0.000000306 0.000000806 0.000000345 31 6 0.000000171 0.000000602 0.000000205 32 1 -0.000000160 -0.000000028 0.000000878 33 1 0.000000029 0.000000379 0.000000787 34 1 0.000000024 0.000000034 -0.000000021 35 1 0.000000073 0.000000181 -0.000000122 36 1 -0.000000190 -0.000000741 -0.000000500 37 1 -0.000000311 -0.000000932 -0.000000420 38 1 -0.000000399 -0.000001173 -0.000000444 39 1 -0.000000106 -0.000000531 -0.000000420 40 1 -0.000000058 -0.000000278 -0.000000377 41 1 0.000000224 0.000000602 0.000000163 42 1 0.000000429 0.000001170 0.000000438 43 1 0.000000299 0.000000870 0.000000401 44 1 -0.000000026 0.000000085 0.000000337 45 1 -0.000000132 -0.000000116 0.000000282 46 1 0.000000206 0.000000316 -0.000000427 47 1 0.000000196 0.000000264 -0.000000565 48 1 0.000000270 0.000000514 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001173 RMS 0.000000452 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 0.000000038 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= 1.18D-11 DEPred=-9.23D-12 R=-1.28D+00 Trust test=-1.28D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00220 0.00302 0.00339 0.00426 0.00787 Eigenvalues --- 0.00957 0.00988 0.01144 0.01461 0.01655 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02174 0.02184 0.02195 Eigenvalues --- 0.02206 0.02210 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02269 0.02292 0.02294 0.02424 Eigenvalues --- 0.02470 0.02503 0.03155 0.04624 0.04733 Eigenvalues --- 0.04888 0.05045 0.05501 0.05571 0.05593 Eigenvalues --- 0.05791 0.06035 0.06105 0.06672 0.07389 Eigenvalues --- 0.07559 0.08486 0.08843 0.09819 0.12747 Eigenvalues --- 0.15185 0.15333 0.15815 0.15914 0.15941 Eigenvalues --- 0.15969 0.16002 0.16003 0.16010 0.16027 Eigenvalues --- 0.16040 0.16053 0.16149 0.17057 0.18680 Eigenvalues --- 0.19069 0.19560 0.20829 0.21838 0.22127 Eigenvalues --- 0.22337 0.22843 0.23011 0.23481 0.23850 Eigenvalues --- 0.24109 0.24497 0.24745 0.24911 0.25015 Eigenvalues --- 0.25073 0.25339 0.25746 0.25970 0.26912 Eigenvalues --- 0.27229 0.28683 0.29485 0.30444 0.31085 Eigenvalues --- 0.32912 0.33706 0.34453 0.34509 0.34527 Eigenvalues --- 0.34665 0.34724 0.34775 0.34841 0.35355 Eigenvalues --- 0.35420 0.35462 0.35484 0.35502 0.35512 Eigenvalues --- 0.35734 0.35918 0.36025 0.36644 0.37162 Eigenvalues --- 0.39706 0.41030 0.41672 0.42363 0.42510 Eigenvalues --- 0.42872 0.44173 0.45392 0.45643 0.46652 Eigenvalues --- 0.46858 0.47033 0.47077 0.47613 0.47843 Eigenvalues --- 0.48087 0.48686 0.49368 0.51362 0.51515 Eigenvalues --- 0.52849 0.53998 0.54335 0.56693 0.59739 Eigenvalues --- 0.64186 0.67711 1.26728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.70832497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19697701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 -0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14049 -0.00000 0.00000 0.00000 0.00000 2.14049 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11770 D3 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11195 -0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 -0.00000 -0.00000 -3.10671 D13 0.04431 0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57247 0.00000 0.00000 0.00001 0.00001 -1.57246 D15 2.56492 0.00000 0.00000 0.00002 0.00002 2.56493 D16 0.52384 0.00000 0.00000 0.00002 0.00002 0.52386 D17 1.52623 0.00000 0.00000 0.00002 0.00002 1.52625 D18 -0.61957 0.00000 0.00000 0.00002 0.00002 -0.61955 D19 -2.66065 0.00000 0.00000 0.00002 0.00002 -2.66062 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 0.00000 0.00000 0.00000 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3.14116 D85 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.063762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963370 7.974690 6.690759 2 9 0 -2.005712 10.809885 2.800686 3 9 0 2.376888 9.376354 -0.045203 4 8 0 1.082206 8.429154 4.468245 5 7 0 1.113721 11.197465 5.094417 6 7 0 2.110733 10.925700 5.960562 7 7 0 2.709655 12.600586 4.564310 8 7 0 -0.487483 7.381422 6.489829 9 7 0 3.762020 4.214161 11.976211 10 6 0 3.041267 11.791821 5.602519 11 6 0 1.488443 12.192851 4.270751 12 6 0 -0.111225 10.433389 5.111898 13 6 0 -0.056025 9.193825 4.178893 14 6 0 -1.351083 8.339114 4.375552 15 6 0 -1.359631 7.114135 3.454087 16 6 0 -1.472869 7.892046 5.805469 17 6 0 -2.183144 7.278342 8.048179 18 6 0 -0.863338 7.033937 7.768627 19 6 0 2.979133 4.695366 11.264643 20 6 0 0.124100 6.441113 8.680366 21 6 0 -0.114177 6.366123 10.060067 22 6 0 0.815966 5.792564 10.910353 23 6 0 2.015206 5.286087 10.390445 24 6 0 2.268720 5.363285 9.014986 25 6 0 1.329029 5.936177 8.173044 26 6 0 0.063087 9.648904 2.729765 27 6 0 1.179775 9.297359 1.971191 28 6 0 1.290972 9.730398 0.659125 29 6 0 0.322976 10.513909 0.051135 30 6 0 -0.795758 10.871927 0.795771 31 6 0 -0.904812 10.438426 2.106545 32 1 0 3.992241 11.844996 6.115363 33 1 0 0.847720 12.585401 3.493346 34 1 0 0.913502 7.994711 5.326200 35 1 0 -2.211897 8.970707 4.138443 36 1 0 -2.733199 7.070677 8.954774 37 1 0 -1.027572 6.775043 10.479594 38 1 0 0.624888 5.741304 11.976809 39 1 0 3.197418 4.971988 8.613617 40 1 0 1.520194 5.990273 7.107168 41 1 0 1.956277 8.687230 2.415417 42 1 0 0.444786 10.833881 -0.977522 43 1 0 -1.585661 11.482756 0.372740 44 1 0 -0.939448 11.086302 4.831004 45 1 0 -0.257526 10.108582 6.143627 46 1 0 -0.475109 6.499505 3.636288 47 1 0 -2.250837 6.507573 3.634402 48 1 0 -1.360408 7.421567 2.405469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907963 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436659 3.891308 5.597118 2.838421 0.000000 6 N 5.915081 5.190698 6.208102 3.085065 1.348369 7 N 7.622592 5.343375 5.635070 4.478690 2.190152 8 N 2.553891 5.260147 7.408847 2.765586 4.367289 9 N 9.343899 12.687023 13.156033 9.017600 10.155743 10 C 7.197946 5.855464 6.178401 4.053644 2.080111 11 C 6.593024 4.035195 5.229669 3.790705 1.345227 12 C 4.083227 3.012064 5.822689 2.419819 1.443817 13 C 4.030933 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713298 3.808270 5.596806 2.953026 5.047944 16 C 1.735558 4.222135 7.159201 2.933439 4.256975 17 C 1.713547 6.327674 9.523569 4.980242 5.912153 18 C 2.541053 6.343755 8.777352 4.077289 5.328707 19 C 8.184603 11.570418 12.255079 7.983140 9.155804 20 C 3.980310 7.628427 9.477671 4.755232 6.038316 21 C 4.696555 8.719147 10.834361 6.079136 7.036141 22 C 6.070422 9.944952 11.632034 6.965863 7.945232 23 C 6.760361 10.211981 11.214448 6.769181 7.987802 24 C 6.292554 9.303426 9.909765 5.610724 7.123380 25 C 4.977690 7.983467 8.970641 4.472291 6.099627 26 C 5.258508 2.373359 3.623314 2.355569 3.015535 27 C 6.417899 3.622585 2.346308 2.645483 3.656406 28 C 7.586998 4.076726 1.341878 4.030659 4.674988 29 C 7.831494 3.615303 2.349865 4.943025 5.150458 30 C 6.916893 2.342547 3.606890 4.793846 4.714917 31 C 5.596666 1.353438 4.065411 3.682803 3.684833 32 H 7.980657 6.930655 6.830529 4.780092 3.122100 33 H 6.782811 3.431372 5.015741 4.275489 2.135545 34 H 4.110056 4.777576 5.736062 0.976365 3.217366 35 H 2.840964 2.283567 6.222892 3.354574 4.114860 36 H 2.448670 7.237659 10.603241 6.044147 6.836046 37 H 4.420604 8.729395 11.363473 6.582063 7.289930 38 H 6.768009 10.807951 12.681162 7.988255 8.796361 39 H 7.118210 9.743909 9.749199 5.797433 7.448700 40 H 4.920737 7.362503 7.959640 3.619929 5.597431 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865272 4.503374 2.593573 5.987103 6.119487 43 H 7.356764 2.554236 4.507039 5.763260 5.446310 44 H 4.151756 2.309873 6.139983 3.358440 2.072980 45 H 3.489190 3.837086 6.765937 2.724384 2.041280 46 H 4.206829 4.649769 5.473894 2.615516 5.169269 47 H 3.464310 4.389197 6.571548 3.936615 5.953736 48 H 4.608594 3.471788 4.877947 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426371 6.416306 0.000000 9 N 9.162944 11.241702 7.628251 0.000000 10 C 1.320702 1.357182 5.717606 9.927959 0.000000 11 C 2.201903 1.320524 5.654948 11.322666 2.084632 12 C 2.428930 3.599160 3.369684 10.039901 3.467600 13 C 3.296753 4.404946 2.968398 10.008630 4.285967 14 C 4.602918 5.889428 2.476519 10.046346 5.720085 15 C 5.731830 6.920465 3.169828 10.357015 6.772327 16 C 4.697799 6.419060 1.303868 8.888698 5.968824 17 C 6.008223 8.025154 2.305287 7.756521 7.324426 18 C 5.221113 7.349932 1.377438 6.859215 6.524984 19 C 8.228272 10.366271 6.483145 1.162239 9.078722 20 C 5.608526 7.846408 2.461030 5.390397 6.827378 21 C 6.522722 8.777579 3.730521 4.829850 7.698361 22 C 7.247478 9.497761 4.874883 3.508083 8.313612 23 C 7.172044 9.376993 5.086127 2.591339 8.142580 24 C 6.347828 8.507729 4.248053 3.509883 7.319005 25 C 5.513753 7.703468 2.867344 4.832066 6.620266 26 C 4.032507 4.368329 4.425232 11.345276 4.659867 27 C 4.408317 4.469464 5.183498 11.515525 4.782681 28 C 5.495998 5.049862 6.532817 12.830097 5.634726 29 C 6.187647 5.515361 7.205976 13.918379 6.311895 30 C 5.926690 5.429371 6.685877 13.787727 6.218825 31 C 4.917764 4.876466 5.360281 12.567064 5.442890 32 H 2.099795 2.149816 6.334955 9.624562 1.081753 33 H 3.230629 2.148021 6.151673 12.269059 3.144841 34 H 3.229005 5.002072 1.921696 8.162674 4.361397 35 H 5.082052 6.130176 3.320910 10.942715 6.139864 36 H 6.876786 8.915196 3.348994 7.712110 8.177485 37 H 6.891920 9.104636 4.071562 5.633664 8.093786 38 H 8.079661 10.312184 5.833893 3.489092 9.114780 39 H 6.608046 8.650451 4.888185 3.492866 7.456623 40 H 5.101165 7.181725 2.519359 5.646941 6.183493 41 H 4.195552 4.527656 4.927264 10.708774 4.579662 42 H 7.135883 6.242018 8.279489 14.920588 7.138369 43 H 6.722902 6.104797 7.446188 14.699344 6.989605 44 H 3.256579 3.959815 4.084374 10.971970 4.115712 45 H 2.511941 4.184314 2.758649 9.215204 3.742743 46 H 5.628502 6.944575 2.986742 9.629661 6.651283 47 H 6.629793 7.911764 3.467922 10.535652 7.733248 48 H 6.080005 6.931684 4.176794 11.319268 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374607 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879781 3.914627 2.559266 1.532888 0.000000 16 C 5.442578 2.965391 2.519489 1.503118 2.479308 17 C 7.204298 4.782146 4.813012 3.912257 4.670206 18 C 6.661862 4.379516 4.266504 3.668015 4.343730 19 C 10.360934 8.962784 8.925030 8.915562 9.256355 20 C 7.374864 5.359815 5.279500 4.930516 5.474341 21 C 8.368711 6.405236 6.525909 6.142991 6.763849 22 C 9.246632 7.484586 7.592199 7.340616 7.878812 23 C 9.242917 7.673297 7.625208 7.538688 7.927443 24 C 8.352219 6.826726 6.592820 6.594155 6.866878 25 C 7.375586 5.627598 5.337030 5.232404 5.557431 26 C 3.298172 2.514032 1.523567 2.534569 2.995634 27 C 3.710407 3.580682 2.532167 3.620004 3.662517 28 C 4.375672 4.720967 3.806715 4.767385 4.656430 29 C 4.688530 5.079993 4.350247 5.121795 5.096049 30 C 4.363244 4.392021 3.848214 4.420222 4.637413 31 C 3.672800 3.108368 2.562049 3.123245 3.615749 32 H 3.129313 4.453988 5.212205 6.623388 7.622728 33 H 1.081194 2.858398 3.576244 4.862508 5.899890 34 H 4.366796 2.653892 1.922023 2.480059 3.073655 35 H 4.908384 2.738590 2.167765 1.093678 2.154428 36 H 8.123977 5.740233 5.872313 4.948581 5.669756 37 H 8.615840 6.560134 6.818595 6.309541 7.041519 38 H 10.087196 8.347727 8.555176 8.272375 8.857753 39 H 8.597787 7.282586 6.933656 7.070191 7.209455 40 H 6.820428 5.136527 4.617575 4.606844 4.785547 41 H 3.993808 3.820293 2.723205 3.860304 3.814278 42 H 5.520905 6.127853 5.434079 6.172877 6.060659 43 H 5.014862 5.072943 4.697424 5.095098 5.350761 44 H 2.726351 1.091399 2.187957 2.814946 4.224993 45 H 3.301552 1.091499 2.176595 2.730013 4.173126 46 H 6.055763 4.217260 2.780182 2.167488 1.092404 47 H 6.834437 4.708818 3.511356 2.171037 1.093014 48 H 5.861772 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719755 3.026625 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203982 4.267895 1.429100 2.799061 24 C 5.540318 4.941786 3.762217 2.451888 2.423444 25 C 4.157099 3.761962 2.484975 3.717585 1.401496 26 C 3.860785 6.241045 5.752081 10.290043 6.760421 27 C 4.869612 7.232941 6.550393 10.525411 7.367878 28 C 6.123987 8.525267 7.902972 11.860794 8.747645 29 C 6.573552 8.983443 8.548521 12.909430 9.544152 30 C 5.868156 8.211950 7.959614 12.727804 9.090935 31 C 4.526453 6.850057 6.606923 11.486449 7.762235 32 H 6.751983 7.919942 7.032511 8.868973 7.123462 33 H 5.723516 7.622173 7.212801 11.277794 8.073480 34 H 2.436187 4.184683 3.169494 7.100536 3.779848 35 H 2.118643 4.260395 4.329887 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603661 2.938674 37 H 4.826327 2.738692 2.728249 4.582034 2.162193 38 H 6.863798 5.067708 4.646990 2.672758 3.406914 39 H 6.182558 5.881279 4.631995 2.674342 3.407062 40 H 3.777511 4.032287 2.684769 4.592373 2.151113 41 H 4.887107 7.130763 6.272197 9.761660 6.903006 42 H 7.638113 10.050431 9.625273 13.927487 10.614804 43 H 6.513100 8.771913 8.660998 13.621291 9.867021 44 H 3.381921 5.137855 5.005705 9.878819 6.125888 45 H 2.550381 3.917344 3.530025 8.124265 4.475602 46 H 2.764064 4.794659 4.184802 8.566125 5.079880 47 H 2.689894 4.481082 4.392496 9.426412 5.577319 48 H 3.434239 5.704173 5.400074 10.234684 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788677 2.410461 1.385673 0.000000 26 C 8.033766 9.075252 9.029449 7.920565 6.709413 27 C 8.700366 9.608567 9.363337 8.141117 7.055693 28 C 10.083179 10.991808 10.722640 9.478823 8.417632 29 C 10.843152 11.851445 11.708761 10.519766 9.377269 30 C 10.324437 11.432513 11.452550 10.358169 9.126911 31 C 8.970355 10.102086 10.183128 9.140838 7.877988 32 H 7.901988 8.349406 8.074917 7.306909 6.800065 33 H 9.095411 10.057616 10.110044 9.201452 8.145146 34 H 5.110569 6.003476 5.847817 4.729499 3.537618 35 H 6.800729 8.070149 8.398355 7.541227 6.166404 36 H 2.928711 4.249051 5.271932 5.285642 4.289509 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147212 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253181 9.046730 8.670197 7.395982 6.411864 42 H 11.920641 12.917981 12.746565 11.537087 10.416441 43 H 11.053936 12.214229 12.317442 11.269100 10.005234 44 H 7.092550 8.250068 8.560366 7.781451 6.545152 45 H 5.418953 6.519362 6.815955 6.094626 4.903535 46 H 6.435293 7.421500 7.300185 6.144102 4.914714 47 H 6.773071 7.928176 8.083023 7.119443 5.808718 48 H 7.826872 8.928791 8.928320 7.816189 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632348 5.619126 6.445068 7.211806 7.222870 33 H 3.133963 3.638467 4.047261 4.051574 3.593595 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295012 8.309026 9.596138 10.023514 9.207199 37 H 8.337173 9.144801 10.514341 11.160459 10.517349 38 H 10.054490 10.633242 12.018590 12.848759 12.383746 39 H 8.143543 8.179337 9.463136 10.596764 10.577025 40 H 5.888157 6.118085 7.457770 8.466653 8.308304 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976795 4.043477 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321167 3.652283 4.735104 5.441112 5.223928 47 H 4.005068 4.724223 5.637667 5.959450 5.405800 48 H 2.663181 3.187432 3.925587 4.235475 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483069 0.000000 33 H 3.099047 4.160671 0.000000 34 H 4.432177 4.992605 4.943493 0.000000 35 H 2.826885 7.117660 4.779479 3.483024 0.000000 36 H 7.847482 8.722839 8.547652 5.226740 5.203740 37 H 9.140207 8.363579 9.278181 5.640286 6.814233 38 H 11.037439 9.107726 10.902315 7.027926 8.939596 39 H 9.436749 7.356035 9.471131 5.015998 8.079458 40 H 7.118493 6.432144 7.550341 2.749125 5.623595 41 H 3.368667 5.273161 4.193634 3.168536 4.519165 42 H 3.389583 7.994737 4.818594 6.929466 6.058257 43 H 2.135477 8.013859 4.107963 6.553552 4.569801 44 H 2.800646 5.152355 2.688977 3.638211 2.564080 45 H 4.101927 4.590910 3.792122 2.551068 3.022431 46 H 4.247335 7.394410 6.229642 2.649469 3.061933 47 H 4.426933 8.580167 6.823558 3.884173 2.514478 48 H 3.065674 7.872794 5.720532 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306868 0.000000 38 H 4.709212 2.457823 0.000000 39 H 6.300247 4.958166 4.303582 0.000000 40 H 4.761541 4.298864 4.957516 2.473738 0.000000 41 H 8.207778 8.808562 10.093131 7.332199 5.429205 42 H 11.086560 12.243673 13.920542 11.572758 9.485739 43 H 9.717746 11.163446 13.134125 11.540365 9.228555 44 H 6.028952 7.106426 9.059729 8.294979 6.099203 45 H 4.822901 5.523230 7.340149 6.664990 4.587938 46 H 5.806161 6.871097 8.446843 6.371387 4.035785 47 H 5.371788 6.958776 8.857354 7.538839 5.152511 48 H 6.700827 8.106804 9.918430 8.081790 5.696705 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976520 4.522265 0.000000 45 H 4.562972 7.192362 6.079098 1.773114 0.000000 46 H 3.491175 6.396895 6.059444 4.762527 4.399947 47 H 4.892509 6.874094 5.986096 4.910840 4.820452 48 H 3.549986 5.132956 4.547085 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916572314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000023 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3286. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2304 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3286. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3112 1482. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000053 -0.000000310 -0.000000309 2 9 0.000000173 0.000000417 0.000000212 3 9 0.000000409 0.000001060 0.000000287 4 8 0.000000160 0.000000281 -0.000000162 5 7 -0.000000004 0.000000131 0.000000591 6 7 -0.000000194 0.000000096 0.000000589 7 7 0.000000036 0.000000288 0.000000859 8 7 -0.000000105 -0.000000167 -0.000000314 9 7 -0.000000400 -0.000001079 -0.000000544 10 6 -0.000000090 -0.000000083 0.000000856 11 6 -0.000000144 0.000000105 0.000000780 12 6 0.000000054 0.000000040 0.000000256 13 6 0.000000056 0.000000340 0.000000033 14 6 0.000000103 0.000000016 -0.000000195 15 6 0.000000190 0.000000330 -0.000000355 16 6 -0.000000033 -0.000000135 -0.000000192 17 6 -0.000000162 -0.000000513 -0.000000462 18 6 -0.000000057 -0.000000495 -0.000000330 19 6 -0.000000354 -0.000000959 -0.000000520 20 6 -0.000000155 -0.000000583 -0.000000457 21 6 -0.000000282 -0.000000870 -0.000000470 22 6 -0.000000255 -0.000001026 -0.000000499 23 6 -0.000000297 -0.000000849 -0.000000453 24 6 -0.000000210 -0.000000577 -0.000000355 25 6 -0.000000175 -0.000000424 -0.000000359 26 6 0.000000198 0.000000440 0.000000159 27 6 0.000000227 0.000000661 0.000000236 28 6 0.000000293 0.000000904 0.000000314 29 6 0.000000413 0.000000974 0.000000339 30 6 0.000000251 0.000000825 0.000000388 31 6 0.000000143 0.000000585 0.000000252 32 1 -0.000000118 0.000000005 0.000000886 33 1 0.000000043 0.000000393 0.000000777 34 1 -0.000000046 -0.000000065 0.000000183 35 1 0.000000111 0.000000192 -0.000000102 36 1 -0.000000257 -0.000000731 -0.000000482 37 1 -0.000000354 -0.000000973 -0.000000411 38 1 -0.000000422 -0.000001195 -0.000000500 39 1 -0.000000149 -0.000000471 -0.000000417 40 1 -0.000000038 -0.000000268 -0.000000363 41 1 0.000000213 0.000000608 0.000000153 42 1 0.000000425 0.000001177 0.000000426 43 1 0.000000304 0.000000876 0.000000380 44 1 -0.000000029 0.000000085 0.000000398 45 1 -0.000000068 -0.000000143 0.000000229 46 1 0.000000194 0.000000322 -0.000000438 47 1 0.000000192 0.000000249 -0.000000575 48 1 0.000000263 0.000000517 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001195 RMS 0.000000452 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 0.000000038 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= 1.32D-11 DEPred=-1.06D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00225 0.00313 0.00343 0.00409 0.00780 Eigenvalues --- 0.00957 0.00975 0.01153 0.01466 0.01656 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02153 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02269 0.02292 0.02296 0.02425 Eigenvalues --- 0.02464 0.02505 0.03155 0.04625 0.04744 Eigenvalues --- 0.04900 0.05051 0.05503 0.05568 0.05595 Eigenvalues --- 0.05656 0.05997 0.06088 0.06670 0.07366 Eigenvalues --- 0.07589 0.08487 0.08854 0.09811 0.12762 Eigenvalues --- 0.15200 0.15336 0.15811 0.15915 0.15949 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16040 0.16053 0.16152 0.17054 0.18690 Eigenvalues --- 0.19202 0.19566 0.20901 0.21851 0.22114 Eigenvalues --- 0.22309 0.22807 0.23010 0.23481 0.23850 Eigenvalues --- 0.24106 0.24506 0.24754 0.24916 0.25018 Eigenvalues --- 0.25069 0.25339 0.25746 0.25994 0.26926 Eigenvalues --- 0.27241 0.28664 0.29479 0.30459 0.31111 Eigenvalues --- 0.32888 0.33676 0.34454 0.34509 0.34528 Eigenvalues --- 0.34668 0.34723 0.34774 0.34841 0.35355 Eigenvalues --- 0.35420 0.35463 0.35484 0.35502 0.35511 Eigenvalues --- 0.35734 0.35918 0.36025 0.36633 0.37106 Eigenvalues --- 0.39704 0.40986 0.41660 0.42340 0.42502 Eigenvalues --- 0.42921 0.44185 0.45473 0.45756 0.46634 Eigenvalues --- 0.46882 0.47038 0.47082 0.47617 0.47875 Eigenvalues --- 0.48087 0.48684 0.49451 0.51350 0.51837 Eigenvalues --- 0.52811 0.54024 0.54330 0.56719 0.59759 Eigenvalues --- 0.64261 0.67697 1.26747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.50160617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25487857D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 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D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.778728D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974694 6.690763 2 9 0 -2.005713 10.809888 2.800684 3 9 0 2.376882 9.376344 -0.045205 4 8 0 1.082203 8.429157 4.468246 5 7 0 1.113724 11.197464 5.094418 6 7 0 2.110725 10.925705 5.960578 7 7 0 2.709675 12.600564 4.564307 8 7 0 -0.487485 7.381427 6.489831 9 7 0 3.762026 4.214164 11.976207 10 6 0 3.041269 11.791814 5.602532 11 6 0 1.488464 12.192834 4.270739 12 6 0 -0.111225 10.433395 5.111895 13 6 0 -0.056027 9.193828 4.178893 14 6 0 -1.351086 8.339119 4.375555 15 6 0 -1.359638 7.114139 3.454090 16 6 0 -1.472871 7.892053 5.805472 17 6 0 -2.183145 7.278345 8.048182 18 6 0 -0.863338 7.033940 7.768628 19 6 0 2.979137 4.695369 11.264640 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114189 6.366094 10.060063 22 6 0 0.815955 5.792536 10.910348 23 6 0 2.015210 5.286090 10.390443 24 6 0 2.268736 5.363318 9.014989 25 6 0 1.329043 5.936209 8.173047 26 6 0 0.063084 9.648904 2.729764 27 6 0 1.179771 9.297355 1.971189 28 6 0 1.290967 9.730392 0.659123 29 6 0 0.322972 10.513903 0.051132 30 6 0 -0.795760 10.871924 0.795767 31 6 0 -0.904815 10.438425 2.106542 32 1 0 3.992238 11.844990 6.115386 33 1 0 0.847753 12.585377 3.493322 34 1 0 0.913498 7.994715 5.326202 35 1 0 -2.211900 8.970713 4.138446 36 1 0 -2.733200 7.070681 8.954776 37 1 0 -1.027596 6.774988 10.479589 38 1 0 0.624867 5.741252 11.976801 39 1 0 3.197445 4.972045 8.613621 40 1 0 1.520218 5.990327 7.107174 41 1 0 1.956272 8.687226 2.415417 42 1 0 0.444782 10.833872 -0.977527 43 1 0 -1.585663 11.482753 0.372735 44 1 0 -0.939446 11.086311 4.830999 45 1 0 -0.257530 10.108590 6.143624 46 1 0 -0.475115 6.499509 3.636289 47 1 0 -2.250843 6.507578 3.634409 48 1 0 -1.360418 7.421571 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436660 3.891314 5.597121 2.838416 0.000000 6 N 5.915073 5.190704 6.208123 3.085071 1.348369 7 N 7.622594 5.343386 5.635064 4.478675 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367286 9 N 9.343900 12.687025 13.156028 9.017598 10.155737 10 C 7.197941 5.855473 6.178417 4.053641 2.080111 11 C 6.593030 4.035204 5.229654 3.790688 1.345227 12 C 4.083230 3.012064 5.822690 2.419818 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713296 3.808269 5.596805 2.953027 5.047944 16 C 1.735557 4.222137 7.159201 2.933438 4.256973 17 C 1.713547 6.327678 9.523568 4.980241 5.912153 18 C 2.541054 6.343759 8.777350 4.077289 5.328706 19 C 8.184604 11.570420 12.255074 7.983138 9.155798 20 C 3.980310 7.628430 9.477668 4.755231 6.038314 21 C 4.696554 8.719160 10.834366 6.079145 7.036160 22 C 6.070422 9.944963 11.632038 6.965869 7.945248 23 C 6.760362 10.211984 11.214444 6.769179 7.987797 24 C 6.292556 9.303420 9.909752 5.610712 7.123355 25 C 4.977692 7.983460 8.970628 4.472278 6.099600 26 C 5.258509 2.373359 3.623314 2.355569 3.015538 27 C 6.417899 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341878 4.030659 4.674993 29 C 7.831496 3.615303 2.349865 4.943025 5.150464 30 C 6.916896 2.342547 3.606890 4.793846 4.714923 31 C 5.596669 1.353438 4.065411 3.682804 3.684839 32 H 7.980649 6.930664 6.830554 4.780092 3.122100 33 H 6.782823 3.431381 5.015705 4.275466 2.135545 34 H 4.110054 4.777576 5.736062 0.976366 3.217362 35 H 2.840965 2.283568 6.222893 3.354573 4.114860 36 H 2.448668 7.237663 10.603240 6.044147 6.836047 37 H 4.420603 8.729417 11.363487 6.582080 7.289967 38 H 6.768008 10.807968 12.681171 7.988266 8.796388 39 H 7.118212 9.743896 9.749177 5.797414 7.448660 40 H 4.920740 7.362487 7.959618 3.619902 5.597383 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865273 4.503374 2.593573 5.987103 6.119493 43 H 7.356767 2.554236 4.507039 5.763260 5.446317 44 H 4.151765 2.309874 6.139982 3.358440 2.072981 45 H 3.489190 3.837085 6.765938 2.724384 2.041279 46 H 4.206828 4.649767 5.473889 2.615518 5.169267 47 H 3.464307 4.389197 6.571546 3.936617 5.953736 48 H 4.608592 3.471785 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416297 0.000000 9 N 9.162934 11.241682 7.628251 0.000000 10 C 1.320702 1.357182 5.717597 9.927940 0.000000 11 C 2.201903 1.320524 5.654942 11.322653 2.084633 12 C 2.428929 3.599160 3.369686 10.039904 3.467600 13 C 3.296759 4.404941 2.968398 10.008631 4.285968 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731835 6.920459 3.169829 10.357015 6.772328 16 C 4.697794 6.419055 1.303868 8.888699 5.968818 17 C 6.008215 8.025153 2.305287 7.756522 7.324418 18 C 5.221105 7.349926 1.377438 6.859216 6.524975 19 C 8.228262 10.366252 6.483146 1.162239 9.078703 20 C 5.608518 7.846398 2.461030 5.390397 6.827365 21 C 6.522735 8.777595 3.730524 4.829850 7.698372 22 C 7.247488 9.497772 4.874885 3.508083 8.313620 23 C 7.172035 9.376976 5.086128 2.591339 8.142563 24 C 6.347798 8.507687 4.248051 3.509883 7.318964 25 C 5.513721 7.703427 2.867341 4.832066 6.620224 26 C 4.032520 4.368329 4.425232 11.345275 4.659877 27 C 4.408335 4.469458 5.183497 11.515521 4.782693 28 C 5.496017 5.049860 6.532816 12.830093 5.634742 29 C 6.187665 5.515365 7.205976 13.918376 6.311912 30 C 5.926704 5.429380 6.685878 13.787727 6.218841 31 C 4.917775 4.876473 5.360282 12.567064 5.442902 32 H 2.099795 2.149816 6.334944 9.624537 1.081753 33 H 3.230629 2.148021 6.151668 12.269048 3.144841 34 H 3.229007 5.002058 1.921693 8.162673 4.361391 35 H 5.082051 6.130177 3.320910 10.942716 6.139864 36 H 6.876776 8.915196 3.348994 7.712113 8.177477 37 H 6.891950 9.104675 4.071568 5.633663 8.093818 38 H 8.079683 10.312210 5.833897 3.489092 9.114802 39 H 6.608000 8.650386 4.888181 3.492866 7.456561 40 H 5.101111 7.181658 2.519353 5.646940 6.183429 41 H 4.195570 4.527644 4.927262 10.708769 4.579671 42 H 7.135902 6.242024 8.279488 14.920584 7.138387 43 H 6.722914 6.104810 7.446189 14.699344 6.989621 44 H 3.256576 3.959820 4.084379 10.971974 4.115712 45 H 2.511935 4.184314 2.758650 9.215210 3.742739 46 H 5.628508 6.944564 2.986743 9.629662 6.651282 47 H 6.629796 7.911759 3.467922 10.535650 7.733247 48 H 6.080014 6.931680 4.176794 11.319268 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559267 1.532888 0.000000 16 C 5.442575 2.965392 2.519490 1.503118 2.479308 17 C 7.204302 4.782151 4.813014 3.912257 4.670204 18 C 6.661860 4.379520 4.266506 3.668016 4.343729 19 C 10.360923 8.962787 8.925031 8.915562 9.256354 20 C 7.374860 5.359819 5.279502 4.930517 5.474340 21 C 8.368731 6.405257 6.525920 6.142994 6.763844 22 C 9.246647 7.484604 7.592209 7.340618 7.878808 23 C 9.242908 7.673301 7.625208 7.538688 7.927443 24 C 8.352186 6.826714 6.592811 6.594153 6.866881 25 C 7.375552 5.627584 5.337019 5.232401 5.557434 26 C 3.298165 2.514032 1.523566 2.534569 2.995633 27 C 3.710393 3.580683 2.532167 3.620004 3.662516 28 C 4.375660 4.720968 3.806714 4.767384 4.656429 29 C 4.688525 5.079993 4.350247 5.121795 5.096047 30 C 4.363246 4.392022 3.848214 4.420222 4.637412 31 C 3.672802 3.108368 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212208 6.623387 7.622730 33 H 1.081194 2.858399 3.576231 4.862503 5.899878 34 H 4.366782 2.653892 1.922023 2.480057 3.073656 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123983 5.740238 5.872314 4.948580 5.669754 37 H 8.615882 6.560169 6.818615 6.309548 7.041513 38 H 10.087225 8.347753 8.555191 8.272379 8.857747 39 H 8.597734 7.282563 6.933640 7.070186 7.209461 40 H 6.820370 5.136496 4.617554 4.606838 4.785556 41 H 3.993789 3.820294 2.723204 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060658 43 H 5.014869 5.072944 4.697425 5.095098 5.350760 44 H 2.726358 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055750 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451889 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760421 27 C 4.869611 7.232941 6.550392 10.525408 7.367876 28 C 6.123986 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868156 8.211952 7.959616 12.727803 9.090936 31 C 4.526454 6.850059 6.606925 11.486450 7.762236 32 H 6.751976 7.919930 7.032498 8.868949 7.123446 33 H 5.723516 7.622183 7.212803 11.277784 8.073479 34 H 2.436185 4.184681 3.169492 7.100535 3.779846 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826331 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777509 4.032292 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761656 6.903004 42 H 7.638113 10.050432 9.625273 13.927484 10.614803 43 H 6.513101 8.771916 8.661000 13.621291 9.867023 44 H 3.381926 5.137865 5.005714 9.878824 6.125896 45 H 2.550380 3.917348 3.530030 8.124270 4.475608 46 H 2.764064 4.794658 4.184801 8.566126 5.079880 47 H 2.689893 4.481077 4.392493 9.426411 5.577316 48 H 3.434239 5.704171 5.400073 10.234684 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033776 9.075260 9.029449 7.920555 6.709403 27 C 8.700374 9.608573 9.363335 8.141105 7.055680 28 C 10.083186 10.991813 10.722637 9.478811 8.417620 29 C 10.843161 11.851452 11.708760 10.519755 9.377258 30 C 10.324448 11.432522 11.452550 10.358160 9.126902 31 C 8.970366 10.102095 10.183129 9.140829 7.877979 32 H 7.901995 8.349409 8.074894 7.306861 6.800019 33 H 9.095433 10.057633 10.110036 9.201420 8.145115 34 H 5.110576 6.003482 5.847816 4.729489 3.537605 35 H 6.800734 8.070153 8.398355 7.541224 6.166400 36 H 2.928706 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253186 9.046735 8.670193 7.395968 6.411850 42 H 11.920649 12.917987 12.746563 11.537076 10.416430 43 H 11.053948 12.214239 12.317443 11.269091 10.005225 44 H 7.092574 8.250089 8.560372 7.781442 6.545141 45 H 5.418977 6.519382 6.815960 6.094616 4.903522 46 H 6.435289 7.421496 7.300185 6.144107 4.914720 47 H 6.773060 7.928166 8.083022 7.119449 5.808725 48 H 7.826869 8.928788 8.928320 7.816192 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632361 5.619144 6.445091 7.211829 7.222889 33 H 3.133944 3.638435 4.047229 4.051551 3.593585 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760413 4.038208 4.995286 5.051054 4.097994 36 H 7.295013 8.309025 9.596137 10.023515 9.207201 37 H 8.337192 9.144817 10.514357 11.160477 10.517369 38 H 10.054504 10.633253 12.018601 12.848772 12.383760 39 H 8.143525 8.179317 9.463116 10.596745 10.577008 40 H 5.888136 6.118061 7.457748 8.466632 8.308285 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043477 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652279 4.735099 5.441107 5.223925 47 H 4.005068 4.724222 5.637666 5.959450 5.405800 48 H 2.663181 3.187432 3.925587 4.235474 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483084 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992601 4.943476 0.000000 35 H 2.826886 7.117660 4.779482 3.483022 0.000000 36 H 7.847484 8.722825 8.547665 5.226738 5.203740 37 H 9.140228 8.363607 9.278227 5.640300 6.814241 38 H 11.037454 9.107744 10.902347 7.027935 8.939602 39 H 9.436733 7.355967 9.471080 5.015982 8.079452 40 H 7.118474 6.432076 7.550286 2.749098 5.623588 41 H 3.368667 5.273177 4.193599 3.168536 4.519165 42 H 3.389583 7.994761 4.818572 6.929466 6.058259 43 H 2.135477 8.013878 4.107962 6.553553 4.569803 44 H 2.800646 5.152354 2.688988 3.638212 2.564083 45 H 4.101927 4.590905 3.792127 2.551068 3.022427 46 H 4.247332 7.394412 6.229623 2.649470 3.061933 47 H 4.426932 8.580168 6.823551 3.884172 2.514479 48 H 3.065672 7.872802 5.720518 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306854 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300255 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808576 10.093140 7.332177 5.429180 42 H 11.086560 12.243690 13.920554 11.572739 9.485719 43 H 9.717749 11.163467 13.134140 11.540349 9.228538 44 H 6.028962 7.106465 9.059758 8.294959 6.099177 45 H 4.822905 5.523268 7.340178 6.664970 4.587908 46 H 5.806160 6.871090 8.446837 6.371395 4.035798 47 H 5.371784 6.958760 8.857340 7.538850 5.152528 48 H 6.700824 8.106800 9.918426 8.081795 5.696711 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491171 6.396890 6.059441 4.762529 4.399947 47 H 4.892507 6.874094 5.986096 4.910843 4.820451 48 H 3.549988 5.132955 4.547082 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918504128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000021 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 3010 2538. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3103 757. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000072 -0.000000328 -0.000000284 2 9 0.000000124 0.000000416 0.000000253 3 9 0.000000381 0.000001065 0.000000321 4 8 0.000000088 0.000000159 -0.000000005 5 7 -0.000000161 0.000000024 0.000000386 6 7 -0.000000010 -0.000000033 0.000000822 7 7 -0.000000186 0.000000152 0.000000991 8 7 0.000000013 -0.000000209 -0.000000334 9 7 -0.000000355 -0.000001093 -0.000000503 10 6 -0.000000059 0.000000057 0.000000583 11 6 0.000000135 0.000000452 0.000000817 12 6 -0.000000001 -0.000000041 0.000000269 13 6 0.000000105 0.000000239 0.000000157 14 6 0.000000104 0.000000129 -0.000000164 15 6 0.000000193 0.000000326 -0.000000368 16 6 -0.000000024 -0.000000110 -0.000000312 17 6 -0.000000197 -0.000000525 -0.000000484 18 6 -0.000000247 -0.000000462 -0.000000203 19 6 -0.000000461 -0.000000925 -0.000000630 20 6 -0.000000196 -0.000000583 -0.000000362 21 6 -0.000000292 -0.000000833 -0.000000411 22 6 -0.000000219 -0.000001021 -0.000000503 23 6 -0.000000270 -0.000000859 -0.000000376 24 6 -0.000000212 -0.000000600 -0.000000368 25 6 -0.000000058 -0.000000532 -0.000000394 26 6 0.000000178 0.000000504 0.000000206 27 6 0.000000302 0.000000634 0.000000170 28 6 0.000000307 0.000000920 0.000000264 29 6 0.000000362 0.000000986 0.000000377 30 6 0.000000324 0.000000802 0.000000327 31 6 0.000000151 0.000000620 0.000000202 32 1 -0.000000173 -0.000000036 0.000000879 33 1 0.000000023 0.000000368 0.000000796 34 1 0.000000026 0.000000041 -0.000000039 35 1 0.000000074 0.000000178 -0.000000121 36 1 -0.000000183 -0.000000739 -0.000000503 37 1 -0.000000330 -0.000000922 -0.000000430 38 1 -0.000000420 -0.000001156 -0.000000501 39 1 -0.000000161 -0.000000501 -0.000000432 40 1 -0.000000070 -0.000000266 -0.000000406 41 1 0.000000227 0.000000598 0.000000165 42 1 0.000000427 0.000001169 0.000000444 43 1 0.000000302 0.000000868 0.000000405 44 1 -0.000000027 0.000000095 0.000000333 45 1 -0.000000127 -0.000000120 0.000000299 46 1 0.000000207 0.000000312 -0.000000426 47 1 0.000000193 0.000000264 -0.000000562 48 1 0.000000269 0.000000517 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001169 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000037 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 117 DE= -1.36D-12 DEPred=-9.78D-12 R= 1.40D-01 Trust test= 1.40D-01 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00223 0.00305 0.00342 0.00428 0.00788 Eigenvalues --- 0.00957 0.00989 0.01142 0.01465 0.01655 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02175 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02293 0.02424 Eigenvalues --- 0.02473 0.02504 0.03156 0.04630 0.04735 Eigenvalues --- 0.04890 0.05047 0.05502 0.05571 0.05596 Eigenvalues --- 0.05784 0.06039 0.06112 0.06677 0.07387 Eigenvalues --- 0.07566 0.08488 0.08843 0.09828 0.12754 Eigenvalues --- 0.15187 0.15339 0.15813 0.15914 0.15941 Eigenvalues --- 0.15969 0.16002 0.16003 0.16010 0.16027 Eigenvalues --- 0.16042 0.16053 0.16150 0.17052 0.18718 Eigenvalues --- 0.19130 0.19566 0.20826 0.21851 0.22129 Eigenvalues --- 0.22387 0.22832 0.23008 0.23481 0.23847 Eigenvalues --- 0.24107 0.24516 0.24749 0.24912 0.25022 Eigenvalues --- 0.25074 0.25339 0.25744 0.25968 0.26916 Eigenvalues --- 0.27241 0.28677 0.29480 0.30453 0.31117 Eigenvalues --- 0.32902 0.33690 0.34455 0.34511 0.34529 Eigenvalues --- 0.34667 0.34731 0.34781 0.34848 0.35356 Eigenvalues --- 0.35420 0.35462 0.35483 0.35504 0.35512 Eigenvalues --- 0.35736 0.35919 0.36026 0.36652 0.37116 Eigenvalues --- 0.39713 0.40965 0.41662 0.42284 0.42532 Eigenvalues --- 0.42876 0.44178 0.45458 0.45840 0.46653 Eigenvalues --- 0.46878 0.47036 0.47100 0.47615 0.47864 Eigenvalues --- 0.48089 0.48693 0.49432 0.51357 0.51626 Eigenvalues --- 0.52896 0.54004 0.54353 0.56719 0.59757 Eigenvalues --- 0.64186 0.67731 1.26710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.39702599D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22764234D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 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-0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.146091D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974690 6.690759 2 9 0 -2.005712 10.809885 2.800686 3 9 0 2.376888 9.376354 -0.045202 4 8 0 1.082206 8.429154 4.468245 5 7 0 1.113720 11.197465 5.094417 6 7 0 2.110733 10.925701 5.960563 7 7 0 2.709656 12.600584 4.564310 8 7 0 -0.487483 7.381422 6.489829 9 7 0 3.762020 4.214161 11.976210 10 6 0 3.041267 11.791821 5.602519 11 6 0 1.488444 12.192850 4.270750 12 6 0 -0.111225 10.433389 5.111898 13 6 0 -0.056025 9.193825 4.178893 14 6 0 -1.351083 8.339114 4.375552 15 6 0 -1.359631 7.114135 3.454087 16 6 0 -1.472870 7.892047 5.805469 17 6 0 -2.183144 7.278342 8.048179 18 6 0 -0.863338 7.033937 7.768627 19 6 0 2.979133 4.695366 11.264642 20 6 0 0.124099 6.441113 8.680366 21 6 0 -0.114177 6.366122 10.060067 22 6 0 0.815966 5.792563 10.910352 23 6 0 2.015206 5.286088 10.390445 24 6 0 2.268720 5.363286 9.014986 25 6 0 1.329029 5.936178 8.173044 26 6 0 0.063087 9.648904 2.729766 27 6 0 1.179775 9.297359 1.971191 28 6 0 1.290972 9.730398 0.659126 29 6 0 0.322976 10.513909 0.051135 30 6 0 -0.795757 10.871927 0.795771 31 6 0 -0.904812 10.438426 2.106545 32 1 0 3.992241 11.844996 6.115363 33 1 0 0.847722 12.585400 3.493345 34 1 0 0.913502 7.994711 5.326201 35 1 0 -2.211897 8.970707 4.138443 36 1 0 -2.733199 7.070677 8.954774 37 1 0 -1.027572 6.775041 10.479594 38 1 0 0.624888 5.741302 11.976809 39 1 0 3.197419 4.971990 8.613617 40 1 0 1.520194 5.990275 7.107168 41 1 0 1.956277 8.687230 2.415418 42 1 0 0.444787 10.833880 -0.977522 43 1 0 -1.585661 11.482756 0.372740 44 1 0 -0.939449 11.086302 4.831003 45 1 0 -0.257527 10.108583 6.143627 46 1 0 -0.475109 6.499505 3.636288 47 1 0 -2.250837 6.507573 3.634403 48 1 0 -1.360408 7.421567 2.405469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907964 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436659 3.891308 5.597118 2.838421 0.000000 6 N 5.915080 5.190699 6.208102 3.085065 1.348369 7 N 7.622592 5.343375 5.635069 4.478689 2.190152 8 N 2.553891 5.260148 7.408847 2.765586 4.367289 9 N 9.343899 12.687023 13.156032 9.017600 10.155742 10 C 7.197946 5.855464 6.178401 4.053644 2.080111 11 C 6.593024 4.035195 5.229668 3.790704 1.345227 12 C 4.083227 3.012064 5.822689 2.419819 1.443817 13 C 4.030933 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713298 3.808271 5.596806 2.953025 5.047944 16 C 1.735558 4.222135 7.159201 2.933439 4.256975 17 C 1.713547 6.327674 9.523569 4.980242 5.912153 18 C 2.541053 6.343756 8.777352 4.077289 5.328707 19 C 8.184603 11.570418 12.255078 7.983140 9.155803 20 C 3.980310 7.628427 9.477670 4.755232 6.038316 21 C 4.696555 8.719148 10.834361 6.079137 7.036141 22 C 6.070423 9.944952 11.632034 6.965862 7.945233 23 C 6.760361 10.211981 11.214447 6.769181 7.987801 24 C 6.292554 9.303426 9.909765 5.610723 7.123379 25 C 4.977690 7.983467 8.970641 4.472291 6.099626 26 C 5.258508 2.373359 3.623314 2.355569 3.015535 27 C 6.417899 3.622585 2.346308 2.645483 3.656407 28 C 7.586998 4.076726 1.341878 4.030659 4.674988 29 C 7.831495 3.615303 2.349865 4.943025 5.150458 30 C 6.916894 2.342547 3.606890 4.793846 4.714917 31 C 5.596667 1.353438 4.065411 3.682803 3.684833 32 H 7.980657 6.930655 6.830529 4.780092 3.122100 33 H 6.782811 3.431371 5.015739 4.275488 2.135545 34 H 4.110056 4.777576 5.736062 0.976365 3.217366 35 H 2.840965 2.283568 6.222892 3.354574 4.114860 36 H 2.448669 7.237659 10.603241 6.044147 6.836046 37 H 4.420604 8.729396 11.363473 6.582064 7.289931 38 H 6.768009 10.807952 12.681162 7.988255 8.796362 39 H 7.118210 9.743909 9.749198 5.797432 7.448699 40 H 4.920737 7.362503 7.959639 3.619928 5.597429 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865272 4.503374 2.593573 5.987103 6.119487 43 H 7.356764 2.554236 4.507039 5.763260 5.446310 44 H 4.151757 2.309873 6.139983 3.358440 2.072980 45 H 3.489190 3.837086 6.765937 2.724384 2.041280 46 H 4.206829 4.649769 5.473894 2.615516 5.169269 47 H 3.464310 4.389198 6.571547 3.936615 5.953736 48 H 4.608594 3.471788 4.877946 3.352109 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426371 6.416306 0.000000 9 N 9.162943 11.241701 7.628250 0.000000 10 C 1.320702 1.357182 5.717606 9.927958 0.000000 11 C 2.201903 1.320524 5.654948 11.322665 2.084632 12 C 2.428930 3.599160 3.369684 10.039901 3.467600 13 C 3.296753 4.404945 2.968398 10.008630 4.285967 14 C 4.602919 5.889428 2.476519 10.046346 5.720085 15 C 5.731831 6.920464 3.169828 10.357014 6.772327 16 C 4.697799 6.419059 1.303868 8.888698 5.968824 17 C 6.008223 8.025154 2.305287 7.756520 7.324426 18 C 5.221112 7.349932 1.377438 6.859215 6.524984 19 C 8.228271 10.366270 6.483145 1.162239 9.078721 20 C 5.608526 7.846407 2.461030 5.390396 6.827377 21 C 6.522723 8.777580 3.730522 4.829850 7.698361 22 C 7.247478 9.497762 4.874883 3.508082 8.313612 23 C 7.172044 9.376992 5.086127 2.591339 8.142579 24 C 6.347828 8.507728 4.248053 3.509883 7.319004 25 C 5.513752 7.703467 2.867344 4.832066 6.620265 26 C 4.032508 4.368329 4.425232 11.345275 4.659867 27 C 4.408318 4.469463 5.183498 11.515524 4.782681 28 C 5.495998 5.049861 6.532817 12.830095 5.634726 29 C 6.187648 5.515360 7.205976 13.918378 6.311895 30 C 5.926690 5.429370 6.685878 13.787727 6.218825 31 C 4.917764 4.876465 5.360281 12.567063 5.442890 32 H 2.099795 2.149816 6.334954 9.624560 1.081753 33 H 3.230629 2.148021 6.151673 12.269058 3.144841 34 H 3.229006 5.002071 1.921695 8.162674 4.361397 35 H 5.082052 6.130176 3.320910 10.942715 6.139864 36 H 6.876786 8.915196 3.348994 7.712110 8.177485 37 H 6.891921 9.104637 4.071562 5.633663 8.093787 38 H 8.079662 10.312185 5.833893 3.489092 9.114781 39 H 6.608045 8.650449 4.888184 3.492865 7.456621 40 H 5.101163 7.181723 2.519359 5.646940 6.183491 41 H 4.195553 4.527655 4.927264 10.708772 4.579662 42 H 7.135884 6.242017 8.279489 14.920587 7.138369 43 H 6.722902 6.104797 7.446188 14.699343 6.989605 44 H 3.256579 3.959815 4.084374 10.971969 4.115712 45 H 2.511941 4.184314 2.758649 9.215204 3.742743 46 H 5.628502 6.944574 2.986742 9.629660 6.651283 47 H 6.629794 7.911763 3.467922 10.535651 7.733248 48 H 6.080005 6.931683 4.176793 11.319267 6.978179 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374607 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879780 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965391 2.519489 1.503118 2.479308 17 C 7.204298 4.782146 4.813012 3.912257 4.670206 18 C 6.661862 4.379516 4.266504 3.668016 4.343730 19 C 10.360934 8.962784 8.925030 8.915561 9.256354 20 C 7.374864 5.359815 5.279501 4.930516 5.474341 21 C 8.368712 6.405236 6.525909 6.142991 6.763849 22 C 9.246633 7.484586 7.592200 7.340616 7.878811 23 C 9.242917 7.673297 7.625207 7.538688 7.927443 24 C 8.352218 6.826726 6.592819 6.594155 6.866877 25 C 7.375585 5.627598 5.337029 5.232404 5.557430 26 C 3.298172 2.514032 1.523566 2.534569 2.995634 27 C 3.710406 3.580682 2.532167 3.620004 3.662517 28 C 4.375671 4.720967 3.806714 4.767385 4.656430 29 C 4.688529 5.079993 4.350247 5.121795 5.096049 30 C 4.363243 4.392021 3.848214 4.420222 4.637413 31 C 3.672800 3.108368 2.562049 3.123245 3.615749 32 H 3.129313 4.453988 5.212205 6.623388 7.622727 33 H 1.081194 2.858398 3.576243 4.862507 5.899889 34 H 4.366796 2.653892 1.922023 2.480059 3.073655 35 H 4.908384 2.738590 2.167765 1.093678 2.154428 36 H 8.123977 5.740234 5.872313 4.948581 5.669756 37 H 8.615842 6.560135 6.818596 6.309541 7.041519 38 H 10.087197 8.347727 8.555177 8.272375 8.857752 39 H 8.597785 7.282585 6.933655 7.070191 7.209455 40 H 6.820426 5.136526 4.617575 4.606843 4.785547 41 H 3.993807 3.820293 2.723205 3.860304 3.814277 42 H 5.520904 6.127853 5.434079 6.172877 6.060659 43 H 5.014862 5.072943 4.697424 5.095098 5.350761 44 H 2.726351 1.091399 2.187957 2.814946 4.224993 45 H 3.301553 1.091499 2.176595 2.730014 4.173126 46 H 6.055762 4.217260 2.780182 2.167488 1.092404 47 H 6.834437 4.708818 3.511356 2.171037 1.093014 48 H 5.861771 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608063 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228159 0.000000 21 C 4.719755 3.026625 2.501583 3.716315 1.402132 22 C 5.975486 4.403889 3.772467 2.451255 2.423249 23 C 6.322950 5.203982 4.267895 1.429100 2.799061 24 C 5.540318 4.941786 3.762217 2.451888 2.423444 25 C 4.157099 3.761962 2.484975 3.717585 1.401496 26 C 3.860785 6.241045 5.752081 10.290043 6.760421 27 C 4.869612 7.232941 6.550393 10.525410 7.367877 28 C 6.123987 8.525267 7.902972 11.860793 8.747645 29 C 6.573552 8.983443 8.548522 12.909429 9.544152 30 C 5.868156 8.211950 7.959614 12.727803 9.090935 31 C 4.526453 6.850057 6.606923 11.486449 7.762235 32 H 6.751983 7.919942 7.032511 8.868972 7.123462 33 H 5.723515 7.622173 7.212801 11.277793 8.073480 34 H 2.436187 4.184683 3.169494 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603660 2.938674 37 H 4.826327 2.738692 2.728249 4.582034 2.162193 38 H 6.863798 5.067708 4.646990 2.672758 3.406914 39 H 6.182558 5.881279 4.631995 2.674342 3.407062 40 H 3.777511 4.032287 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761659 6.903006 42 H 7.638113 10.050431 9.625273 13.927486 10.614803 43 H 6.513100 8.771913 8.660998 13.621290 9.867021 44 H 3.381921 5.137856 5.005706 9.878818 6.125888 45 H 2.550381 3.917344 3.530025 8.124265 4.475602 46 H 2.764064 4.794659 4.184801 8.566125 5.079880 47 H 2.689894 4.481082 4.392496 9.426412 5.577319 48 H 3.434239 5.704173 5.400074 10.234683 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033766 9.075252 9.029449 7.920564 6.709413 27 C 8.700366 9.608567 9.363337 8.141117 7.055692 28 C 10.083179 10.991807 10.722639 9.478822 8.417632 29 C 10.843152 11.851445 11.708761 10.519765 9.377268 30 C 10.324438 11.432513 11.452550 10.358169 9.126911 31 C 8.970355 10.102086 10.183128 9.140838 7.877988 32 H 7.901988 8.349406 8.074916 7.306907 6.800064 33 H 9.095411 10.057616 10.110043 9.201450 8.145145 34 H 5.110569 6.003476 5.847817 4.729498 3.537618 35 H 6.800730 8.070149 8.398354 7.541226 6.166404 36 H 2.928711 4.249051 5.271932 5.285642 4.289510 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253180 9.046730 8.670196 7.395981 6.411863 42 H 11.920641 12.917981 12.746565 11.537087 10.416441 43 H 11.053937 12.214229 12.317442 11.269099 10.005234 44 H 7.092551 8.250069 8.560366 7.781451 6.545151 45 H 5.418954 6.519362 6.815955 6.094626 4.903535 46 H 6.435293 7.421500 7.300184 6.144102 4.914713 47 H 6.773071 7.928175 8.083023 7.119443 5.808718 48 H 7.826872 8.928790 8.928319 7.816189 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632348 5.619126 6.445068 7.211807 7.222870 33 H 3.133961 3.638465 4.047259 4.051572 3.593594 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295012 8.309026 9.596138 10.023514 9.207199 37 H 8.337174 9.144801 10.514342 11.160460 10.517350 38 H 10.054491 10.633242 12.018590 12.848759 12.383746 39 H 8.143542 8.179335 9.463135 10.596763 10.577024 40 H 5.888156 6.118084 7.457769 8.466652 8.308303 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976795 4.043477 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321167 3.652283 4.735104 5.441112 5.223928 47 H 4.005068 4.724222 5.637667 5.959450 5.405800 48 H 2.663181 3.187432 3.925587 4.235475 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483070 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432177 4.992605 4.943492 0.000000 35 H 2.826885 7.117660 4.779479 3.483024 0.000000 36 H 7.847482 8.722839 8.547653 5.226740 5.203741 37 H 9.140208 8.363580 9.278183 5.640286 6.814233 38 H 11.037439 9.107727 10.902316 7.027926 8.939597 39 H 9.436748 7.356033 9.471129 5.015997 8.079457 40 H 7.118492 6.432142 7.550339 2.749124 5.623594 41 H 3.368667 5.273161 4.193632 3.168536 4.519165 42 H 3.389583 7.994737 4.818592 6.929466 6.058258 43 H 2.135477 8.013859 4.107962 6.553553 4.569801 44 H 2.800646 5.152355 2.688978 3.638211 2.564081 45 H 4.101927 4.590910 3.792123 2.551068 3.022431 46 H 4.247335 7.394410 6.229641 2.649469 3.061933 47 H 4.426933 8.580167 6.823558 3.884173 2.514478 48 H 3.065674 7.872794 5.720531 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306868 0.000000 38 H 4.709212 2.457823 0.000000 39 H 6.300247 4.958166 4.303582 0.000000 40 H 4.761541 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808562 10.093131 7.332198 5.429204 42 H 11.086560 12.243673 13.920542 11.572757 9.485738 43 H 9.717747 11.163447 13.134125 11.540364 9.228554 44 H 6.028953 7.106428 9.059730 8.294978 6.099202 45 H 4.822901 5.523231 7.340150 6.664990 4.587937 46 H 5.806161 6.871097 8.446843 6.371387 4.035785 47 H 5.371788 6.958776 8.857353 7.538839 5.152512 48 H 6.700826 8.106804 9.918429 8.081790 5.696704 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976520 4.522265 0.000000 45 H 4.562972 7.192362 6.079098 1.773114 0.000000 46 H 3.491175 6.396895 6.059444 4.762527 4.399947 47 H 4.892508 6.874094 5.986096 4.910840 4.820453 48 H 3.549986 5.132956 4.547085 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917016572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000021 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3517 3347. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3103 757. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000047 -0.000000308 -0.000000326 2 9 0.000000166 0.000000415 0.000000220 3 9 0.000000399 0.000001063 0.000000294 4 8 0.000000131 0.000000272 -0.000000103 5 7 0.000000019 0.000000077 0.000000623 6 7 -0.000000222 0.000000099 0.000000542 7 7 0.000000056 0.000000303 0.000000866 8 7 -0.000000096 -0.000000175 -0.000000299 9 7 -0.000000403 -0.000001078 -0.000000547 10 6 -0.000000101 -0.000000080 0.000000864 11 6 -0.000000152 0.000000115 0.000000778 12 6 0.000000052 0.000000083 0.000000279 13 6 0.000000072 0.000000299 0.000000041 14 6 0.000000107 0.000000053 -0.000000181 15 6 0.000000177 0.000000322 -0.000000368 16 6 -0.000000053 -0.000000143 -0.000000175 17 6 -0.000000157 -0.000000522 -0.000000445 18 6 -0.000000052 -0.000000484 -0.000000373 19 6 -0.000000273 -0.000001010 -0.000000443 20 6 -0.000000165 -0.000000580 -0.000000460 21 6 -0.000000305 -0.000000862 -0.000000450 22 6 -0.000000358 -0.000000976 -0.000000470 23 6 -0.000000271 -0.000000863 -0.000000451 24 6 -0.000000202 -0.000000569 -0.000000449 25 6 -0.000000171 -0.000000418 -0.000000399 26 6 0.000000193 0.000000457 0.000000141 27 6 0.000000207 0.000000666 0.000000247 28 6 0.000000325 0.000000892 0.000000302 29 6 0.000000396 0.000000979 0.000000340 30 6 0.000000246 0.000000827 0.000000392 31 6 0.000000181 0.000000565 0.000000257 32 1 -0.000000117 0.000000004 0.000000888 33 1 0.000000040 0.000000393 0.000000764 34 1 -0.000000026 -0.000000041 0.000000129 35 1 0.000000112 0.000000188 -0.000000106 36 1 -0.000000260 -0.000000727 -0.000000480 37 1 -0.000000346 -0.000000976 -0.000000416 38 1 -0.000000427 -0.000001195 -0.000000481 39 1 -0.000000132 -0.000000479 -0.000000428 40 1 -0.000000041 -0.000000269 -0.000000348 41 1 0.000000210 0.000000611 0.000000153 42 1 0.000000426 0.000001179 0.000000419 43 1 0.000000301 0.000000878 0.000000378 44 1 -0.000000025 0.000000077 0.000000402 45 1 -0.000000071 -0.000000142 0.000000211 46 1 0.000000194 0.000000322 -0.000000436 47 1 0.000000198 0.000000251 -0.000000575 48 1 0.000000263 0.000000510 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001195 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000034 Search for a local minimum. Step number 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= -5.28D-11 DEPred=-9.15D-12 R= 5.77D+00 Trust test= 5.77D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00231 0.00318 0.00354 0.00439 0.00785 Eigenvalues --- 0.00957 0.00979 0.01150 0.01472 0.01656 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02263 0.02269 0.02292 0.02296 0.02425 Eigenvalues --- 0.02472 0.02506 0.03154 0.04629 0.04747 Eigenvalues --- 0.04904 0.05043 0.05503 0.05570 0.05597 Eigenvalues --- 0.05711 0.06006 0.06088 0.06670 0.07313 Eigenvalues --- 0.07591 0.08488 0.08856 0.09817 0.12763 Eigenvalues --- 0.15173 0.15337 0.15797 0.15914 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16027 Eigenvalues --- 0.16042 0.16053 0.16149 0.17052 0.18678 Eigenvalues --- 0.19202 0.19571 0.20907 0.21841 0.22116 Eigenvalues --- 0.22319 0.22807 0.23013 0.23483 0.23849 Eigenvalues --- 0.24107 0.24515 0.24753 0.24914 0.25019 Eigenvalues --- 0.25071 0.25345 0.25747 0.25994 0.26929 Eigenvalues --- 0.27243 0.28664 0.29481 0.30460 0.31103 Eigenvalues --- 0.32903 0.33676 0.34454 0.34508 0.34529 Eigenvalues --- 0.34668 0.34728 0.34786 0.34848 0.35356 Eigenvalues --- 0.35420 0.35462 0.35482 0.35504 0.35512 Eigenvalues --- 0.35734 0.35919 0.36026 0.36653 0.37119 Eigenvalues --- 0.39710 0.40932 0.41681 0.42282 0.42538 Eigenvalues --- 0.42906 0.44170 0.45478 0.45884 0.46641 Eigenvalues --- 0.46895 0.47048 0.47090 0.47612 0.47876 Eigenvalues --- 0.48089 0.48693 0.49454 0.51361 0.51739 Eigenvalues --- 0.52867 0.53999 0.54336 0.56695 0.59756 Eigenvalues --- 0.64227 0.67772 1.26703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.19117146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31371530D-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 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 -0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 -0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 -0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11770 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 0.00000 0.00000 -0.00000 -0.00000 -3.11194 D5 1.26012 0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 -0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00001 -0.00001 -1.57247 D15 2.56493 -0.00000 0.00000 -0.00001 -0.00001 2.56492 D16 0.52386 -0.00000 0.00000 -0.00001 -0.00001 0.52384 D17 1.52625 -0.00000 0.00000 -0.00001 -0.00001 1.52623 D18 -0.61955 -0.00000 0.00000 -0.00002 -0.00002 -0.61957 D19 -2.66063 -0.00000 0.00000 -0.00002 -0.00002 -2.66064 D20 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 3.14047 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-0.00000 0.00751 D84 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.883569D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974694 6.690762 2 9 0 -2.005713 10.809887 2.800684 3 9 0 2.376883 9.376346 -0.045205 4 8 0 1.082203 8.429157 4.468246 5 7 0 1.113723 11.197464 5.094418 6 7 0 2.110726 10.925705 5.960576 7 7 0 2.709673 12.600567 4.564307 8 7 0 -0.487485 7.381427 6.489831 9 7 0 3.762025 4.214164 11.976207 10 6 0 3.041269 11.791815 5.602531 11 6 0 1.488461 12.192836 4.270741 12 6 0 -0.111225 10.433394 5.111895 13 6 0 -0.056027 9.193828 4.178893 14 6 0 -1.351086 8.339119 4.375554 15 6 0 -1.359637 7.114139 3.454090 16 6 0 -1.472871 7.892052 5.805472 17 6 0 -2.183145 7.278345 8.048181 18 6 0 -0.863338 7.033940 7.768628 19 6 0 2.979137 4.695369 11.264640 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114187 6.366098 10.060064 22 6 0 0.815957 5.792539 10.910348 23 6 0 2.015209 5.286090 10.390443 24 6 0 2.268733 5.363314 9.014988 25 6 0 1.329041 5.936205 8.173047 26 6 0 0.063084 9.648904 2.729764 27 6 0 1.179772 9.297356 1.971190 28 6 0 1.290968 9.730393 0.659123 29 6 0 0.322973 10.513904 0.051132 30 6 0 -0.795760 10.871924 0.795768 31 6 0 -0.904814 10.438425 2.106543 32 1 0 3.992239 11.844990 6.115383 33 1 0 0.847749 12.585380 3.493325 34 1 0 0.913498 7.994715 5.326202 35 1 0 -2.211899 8.970713 4.138446 36 1 0 -2.733200 7.070680 8.954776 37 1 0 -1.027592 6.774995 10.479590 38 1 0 0.624870 5.741259 11.976802 39 1 0 3.197441 4.972037 8.613621 40 1 0 1.520215 5.990320 7.107173 41 1 0 1.956273 8.687227 2.415417 42 1 0 0.444783 10.833873 -0.977526 43 1 0 -1.585663 11.482754 0.372736 44 1 0 -0.939446 11.086310 4.830999 45 1 0 -0.257530 10.108589 6.143625 46 1 0 -0.475114 6.499509 3.636289 47 1 0 -2.250842 6.507577 3.634408 48 1 0 -1.360416 7.421571 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436660 3.891313 5.597121 2.838417 0.000000 6 N 5.915074 5.190704 6.208121 3.085070 1.348369 7 N 7.622594 5.343385 5.635064 4.478676 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367286 9 N 9.343900 12.687024 13.156028 9.017598 10.155737 10 C 7.197942 5.855472 6.178415 4.053641 2.080111 11 C 6.593029 4.035203 5.229656 3.790690 1.345227 12 C 4.083230 3.012064 5.822690 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713296 3.808269 5.596805 2.953027 5.047944 16 C 1.735557 4.222136 7.159201 2.933438 4.256973 17 C 1.713547 6.327678 9.523569 4.980241 5.912153 18 C 2.541054 6.343758 8.777351 4.077289 5.328706 19 C 8.184603 11.570420 12.255074 7.983138 9.155799 20 C 3.980310 7.628429 9.477668 4.755231 6.038314 21 C 4.696554 8.719159 10.834366 6.079143 7.036157 22 C 6.070422 9.944961 11.632038 6.965868 7.945245 23 C 6.760362 10.211983 11.214444 6.769179 7.987798 24 C 6.292555 9.303420 9.909754 5.610714 7.123358 25 C 4.977691 7.983461 8.970630 4.472279 6.099604 26 C 5.258509 2.373359 3.623314 2.355569 3.015538 27 C 6.417899 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341878 4.030659 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150463 30 C 6.916896 2.342547 3.606890 4.793846 4.714923 31 C 5.596669 1.353438 4.065411 3.682804 3.684838 32 H 7.980650 6.930663 6.830551 4.780092 3.122100 33 H 6.782822 3.431380 5.015710 4.275469 2.135545 34 H 4.110054 4.777576 5.736062 0.976366 3.217362 35 H 2.840965 2.283568 6.222893 3.354573 4.114860 36 H 2.448669 7.237662 10.603240 6.044147 6.836047 37 H 4.420603 8.729414 11.363485 6.582077 7.289962 38 H 6.768008 10.807965 12.681170 7.988264 8.796384 39 H 7.118212 9.743897 9.749180 5.797416 7.448665 40 H 4.920740 7.362489 7.959620 3.619905 5.597389 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865273 4.503374 2.593573 5.987103 6.119492 43 H 7.356767 2.554236 4.507039 5.763260 5.446316 44 H 4.151764 2.309873 6.139982 3.358440 2.072981 45 H 3.489190 3.837085 6.765938 2.724384 2.041279 46 H 4.206828 4.649767 5.473890 2.615517 5.169268 47 H 3.464308 4.389197 6.571547 3.936616 5.953736 48 H 4.608592 3.471785 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416298 0.000000 9 N 9.162935 11.241684 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927942 0.000000 11 C 2.201903 1.320524 5.654943 11.322654 2.084632 12 C 2.428929 3.599160 3.369686 10.039903 3.467600 13 C 3.296758 4.404941 2.968398 10.008630 4.285968 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731835 6.920459 3.169828 10.357014 6.772327 16 C 4.697795 6.419056 1.303868 8.888699 5.968819 17 C 6.008216 8.025153 2.305287 7.756522 7.324419 18 C 5.221106 7.349926 1.377438 6.859215 6.524976 19 C 8.228263 10.366254 6.483145 1.162239 9.078705 20 C 5.608519 7.846399 2.461030 5.390397 6.827367 21 C 6.522733 8.777592 3.730524 4.829850 7.698371 22 C 7.247486 9.497770 4.874884 3.508082 8.313618 23 C 7.172036 9.376978 5.086127 2.591339 8.142565 24 C 6.347802 8.507692 4.248051 3.509883 7.318969 25 C 5.513725 7.703432 2.867342 4.832066 6.620230 26 C 4.032519 4.368328 4.425232 11.345275 4.659875 27 C 4.408333 4.469458 5.183497 11.515521 4.782691 28 C 5.496015 5.049860 6.532816 12.830093 5.634739 29 C 6.187663 5.515364 7.205976 13.918376 6.311910 30 C 5.926703 5.429379 6.685878 13.787726 6.218839 31 C 4.917774 4.876472 5.360281 12.567064 5.442900 32 H 2.099795 2.149816 6.334945 9.624540 1.081753 33 H 3.230629 2.148021 6.151669 12.269049 3.144841 34 H 3.229007 5.002060 1.921693 8.162673 4.361391 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876777 8.915196 3.348994 7.712112 8.177478 37 H 6.891946 9.104669 4.071567 5.633662 8.093814 38 H 8.079680 10.312206 5.833896 3.489092 9.114799 39 H 6.608006 8.650394 4.888182 3.492866 7.456569 40 H 5.101118 7.181667 2.519354 5.646940 6.183437 41 H 4.195568 4.527645 4.927262 10.708769 4.579670 42 H 7.135900 6.242023 8.279488 14.920584 7.138385 43 H 6.722913 6.104808 7.446189 14.699344 6.989619 44 H 3.256576 3.959819 4.084379 10.971974 4.115712 45 H 2.511935 4.184314 2.758650 9.215209 3.742740 46 H 5.628507 6.944565 2.986743 9.629661 6.651282 47 H 6.629795 7.911760 3.467922 10.535650 7.733247 48 H 6.080013 6.931680 4.176794 11.319268 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374600 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879774 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204302 4.782150 4.813014 3.912257 4.670204 18 C 6.661860 4.379520 4.266506 3.668016 4.343729 19 C 10.360924 8.962786 8.925030 8.915561 9.256354 20 C 7.374860 5.359818 5.279501 4.930516 5.474340 21 C 8.368728 6.405254 6.525919 6.142994 6.763845 22 C 9.246645 7.484601 7.592207 7.340618 7.878808 23 C 9.242909 7.673300 7.625208 7.538688 7.927442 24 C 8.352190 6.826716 6.592812 6.594153 6.866880 25 C 7.375556 5.627586 5.337020 5.232401 5.557434 26 C 3.298166 2.514032 1.523566 2.534569 2.995633 27 C 3.710395 3.580682 2.532167 3.620004 3.662516 28 C 4.375661 4.720968 3.806714 4.767384 4.656429 29 C 4.688526 5.079993 4.350247 5.121795 5.096047 30 C 4.363246 4.392022 3.848214 4.420222 4.637412 31 C 3.672802 3.108368 2.562049 3.123245 3.615747 32 H 3.129313 4.453988 5.212208 6.623387 7.622730 33 H 1.081194 2.858399 3.576233 4.862503 5.899879 34 H 4.366784 2.653892 1.922023 2.480058 3.073656 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123982 5.740238 5.872314 4.948580 5.669754 37 H 8.615876 6.560164 6.818613 6.309547 7.041514 38 H 10.087221 8.347749 8.555188 8.272378 8.857747 39 H 8.597741 7.282566 6.933641 7.070187 7.209460 40 H 6.820378 5.136500 4.617556 4.606838 4.785554 41 H 3.993791 3.820293 2.723204 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060658 43 H 5.014868 5.072943 4.697425 5.095098 5.350760 44 H 2.726357 1.091399 2.187958 2.814949 4.224995 45 H 3.301554 1.091499 2.176594 2.730012 4.173125 46 H 6.055751 4.217260 2.780181 2.167488 1.092404 47 H 6.834433 4.708818 3.511356 2.171037 1.093014 48 H 5.861766 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157098 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550392 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868156 8.211952 7.959615 12.727803 9.090935 31 C 4.526454 6.850059 6.606925 11.486449 7.762236 32 H 6.751977 7.919932 7.032500 8.868952 7.123448 33 H 5.723516 7.622182 7.212803 11.277785 8.073479 34 H 2.436185 4.184681 3.169492 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738688 2.728250 4.582033 2.162193 38 H 6.863800 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631995 2.674342 3.407062 40 H 3.777509 4.032291 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272195 9.761656 6.903004 42 H 7.638113 10.050432 9.625273 13.927484 10.614803 43 H 6.513101 8.771916 8.661000 13.621291 9.867022 44 H 3.381926 5.137864 5.005713 9.878823 6.125895 45 H 2.550380 3.917347 3.530030 8.124269 4.475608 46 H 2.764064 4.794658 4.184801 8.566125 5.079880 47 H 2.689893 4.481078 4.392494 9.426411 5.577316 48 H 3.434239 5.704171 5.400073 10.234684 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033774 9.075259 9.029449 7.920556 6.709404 27 C 8.700373 9.608572 9.363335 8.141107 7.055682 28 C 10.083185 10.991812 10.722637 9.478812 8.417622 29 C 10.843160 11.851451 11.708760 10.519756 9.377259 30 C 10.324447 11.432520 11.452550 10.358161 9.126903 31 C 8.970365 10.102094 10.183129 9.140830 7.877980 32 H 7.901994 8.349408 8.074897 7.306867 6.800025 33 H 9.095430 10.057631 10.110037 9.201424 8.145119 34 H 5.110575 6.003480 5.847816 4.729490 3.537607 35 H 6.800733 8.070152 8.398355 7.541224 6.166401 36 H 2.928707 4.249049 5.271935 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253185 9.046734 8.670193 7.395970 6.411852 42 H 11.920648 12.917986 12.746563 11.537077 10.416432 43 H 11.053946 12.214237 12.317442 11.269092 10.005226 44 H 7.092571 8.250086 8.560371 7.781443 6.545143 45 H 5.418974 6.519379 6.815960 6.094618 4.903524 46 H 6.435289 7.421496 7.300185 6.144106 4.914719 47 H 6.773061 7.928167 8.083022 7.119448 5.808724 48 H 7.826869 8.928788 8.928320 7.816192 6.534861 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632359 5.619141 6.445088 7.211826 7.222887 33 H 3.133946 3.638439 4.047233 4.051554 3.593587 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995286 5.051054 4.097994 36 H 7.295013 8.309026 9.596137 10.023515 9.207201 37 H 8.337189 9.144815 10.514355 11.160475 10.517366 38 H 10.054502 10.633251 12.018600 12.848770 12.383758 39 H 8.143527 8.179319 9.463118 10.596747 10.577010 40 H 5.888138 6.118064 7.457750 8.466635 8.308287 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005068 4.724222 5.637666 5.959450 5.405800 48 H 2.663181 3.187432 3.925587 4.235474 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483082 0.000000 33 H 3.099041 4.160671 0.000000 34 H 4.432177 4.992602 4.943478 0.000000 35 H 2.826886 7.117660 4.779482 3.483022 0.000000 36 H 7.847484 8.722827 8.547664 5.226739 5.203740 37 H 9.140225 8.363603 9.278221 5.640297 6.814240 38 H 11.037451 9.107741 10.902342 7.027934 8.939601 39 H 9.436735 7.355975 9.471086 5.015984 8.079453 40 H 7.118477 6.432084 7.550293 2.749102 5.623589 41 H 3.368667 5.273175 4.193603 3.168536 4.519165 42 H 3.389583 7.994758 4.818575 6.929466 6.058259 43 H 2.135477 8.013875 4.107962 6.553553 4.569802 44 H 2.800646 5.152354 2.688987 3.638212 2.564082 45 H 4.101927 4.590906 3.792127 2.551068 3.022427 46 H 4.247332 7.394411 6.229625 2.649470 3.061933 47 H 4.426932 8.580167 6.823552 3.884172 2.514479 48 H 3.065672 7.872801 5.720520 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306856 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761549 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808574 10.093139 7.332180 5.429183 42 H 11.086560 12.243688 13.920552 11.572741 9.485722 43 H 9.717749 11.163464 13.134138 11.540351 9.228540 44 H 6.028961 7.106460 9.059755 8.294962 6.099181 45 H 4.822904 5.523263 7.340175 6.664973 4.587912 46 H 5.806160 6.871091 8.446838 6.371394 4.035796 47 H 5.371784 6.958762 8.857342 7.538848 5.152526 48 H 6.700824 8.106801 9.918426 8.081794 5.696710 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491172 6.396891 6.059441 4.762529 4.399947 47 H 4.892508 6.874094 5.986096 4.910843 4.820451 48 H 3.549988 5.132955 4.547083 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918466111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000018 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3062 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1332 708. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000119 -0.000000311 -0.000000317 2 9 0.000000124 0.000000419 0.000000244 3 9 0.000000395 0.000001060 0.000000311 4 8 0.000000078 0.000000169 0.000000030 5 7 -0.000000095 0.000000044 0.000000477 6 7 -0.000000078 -0.000000011 0.000000676 7 7 -0.000000101 0.000000237 0.000000986 8 7 -0.000000057 -0.000000205 -0.000000286 9 7 -0.000000406 -0.000001059 -0.000000553 10 6 -0.000000058 0.000000013 0.000000680 11 6 0.000000028 0.000000316 0.000000788 12 6 -0.000000001 0.000000007 0.000000294 13 6 0.000000083 0.000000248 0.000000122 14 6 0.000000083 0.000000145 -0.000000168 15 6 0.000000199 0.000000322 -0.000000377 16 6 0.000000060 -0.000000131 -0.000000273 17 6 -0.000000162 -0.000000543 -0.000000446 18 6 -0.000000165 -0.000000455 -0.000000301 19 6 -0.000000156 -0.000001117 -0.000000343 20 6 -0.000000204 -0.000000590 -0.000000361 21 6 -0.000000305 -0.000000820 -0.000000492 22 6 -0.000000422 -0.000000934 -0.000000433 23 6 -0.000000363 -0.000000799 -0.000000485 24 6 -0.000000185 -0.000000579 -0.000000578 25 6 -0.000000152 -0.000000478 -0.000000402 26 6 0.000000185 0.000000495 0.000000198 27 6 0.000000265 0.000000648 0.000000192 28 6 0.000000313 0.000000912 0.000000290 29 6 0.000000359 0.000000987 0.000000365 30 6 0.000000305 0.000000811 0.000000332 31 6 0.000000188 0.000000592 0.000000234 32 1 -0.000000155 -0.000000024 0.000000879 33 1 0.000000028 0.000000377 0.000000784 34 1 0.000000035 0.000000044 -0.000000060 35 1 0.000000074 0.000000169 -0.000000117 36 1 -0.000000198 -0.000000732 -0.000000503 37 1 -0.000000314 -0.000000938 -0.000000421 38 1 -0.000000401 -0.000001174 -0.000000454 39 1 -0.000000115 -0.000000522 -0.000000421 40 1 -0.000000059 -0.000000273 -0.000000374 41 1 0.000000230 0.000000598 0.000000156 42 1 0.000000426 0.000001172 0.000000436 43 1 0.000000301 0.000000871 0.000000400 44 1 -0.000000024 0.000000082 0.000000347 45 1 -0.000000119 -0.000000125 0.000000270 46 1 0.000000199 0.000000310 -0.000000429 47 1 0.000000192 0.000000262 -0.000000562 48 1 0.000000267 0.000000513 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001174 RMS 0.000000451 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 0.000000029 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= 2.55D-11 DEPred=-7.88D-12 R=-3.23D+00 Trust test=-3.23D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00231 0.00312 0.00352 0.00448 0.00788 Eigenvalues --- 0.00957 0.00984 0.01144 0.01470 0.01655 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02220 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02293 0.02424 Eigenvalues --- 0.02478 0.02504 0.03156 0.04627 0.04736 Eigenvalues --- 0.04894 0.05043 0.05503 0.05571 0.05597 Eigenvalues --- 0.05801 0.06053 0.06115 0.06673 0.07353 Eigenvalues --- 0.07570 0.08489 0.08856 0.09825 0.12761 Eigenvalues --- 0.15150 0.15338 0.15824 0.15914 0.15944 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16027 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18712 Eigenvalues --- 0.19156 0.19561 0.20804 0.21849 0.22118 Eigenvalues --- 0.22381 0.22814 0.23008 0.23484 0.23845 Eigenvalues --- 0.24108 0.24514 0.24751 0.24914 0.25020 Eigenvalues --- 0.25074 0.25337 0.25747 0.25991 0.26935 Eigenvalues --- 0.27226 0.28685 0.29480 0.30457 0.31099 Eigenvalues --- 0.32907 0.33689 0.34454 0.34508 0.34529 Eigenvalues --- 0.34667 0.34726 0.34788 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35486 0.35503 0.35513 Eigenvalues --- 0.35735 0.35919 0.36026 0.36664 0.37148 Eigenvalues --- 0.39713 0.41022 0.41674 0.42334 0.42512 Eigenvalues --- 0.42906 0.44197 0.45466 0.45751 0.46653 Eigenvalues --- 0.46868 0.47054 0.47075 0.47619 0.47869 Eigenvalues --- 0.48089 0.48691 0.49443 0.51359 0.51754 Eigenvalues --- 0.52859 0.54012 0.54344 0.56710 0.59761 Eigenvalues --- 0.64227 0.67789 1.26735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.47357018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30884771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 0.00000 0.00000 1.98226 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.089717D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974691 6.690760 2 9 0 -2.005712 10.809885 2.800685 3 9 0 2.376887 9.376353 -0.045203 4 8 0 1.082205 8.429155 4.468245 5 7 0 1.113721 11.197465 5.094418 6 7 0 2.110731 10.925701 5.960567 7 7 0 2.709659 12.600580 4.564310 8 7 0 -0.487484 7.381423 6.489829 9 7 0 3.762022 4.214162 11.976209 10 6 0 3.041267 11.791818 5.602523 11 6 0 1.488448 12.192846 4.270749 12 6 0 -0.111226 10.433390 5.111897 13 6 0 -0.056026 9.193826 4.178893 14 6 0 -1.351084 8.339115 4.375552 15 6 0 -1.359632 7.114135 3.454087 16 6 0 -1.472870 7.892048 5.805470 17 6 0 -2.183144 7.278343 8.048180 18 6 0 -0.863338 7.033938 7.768627 19 6 0 2.979134 4.695367 11.264642 20 6 0 0.124100 6.441113 8.680366 21 6 0 -0.114179 6.366118 10.060066 22 6 0 0.815964 5.792559 10.910351 23 6 0 2.015207 5.286088 10.390444 24 6 0 2.268723 5.363292 9.014986 25 6 0 1.329032 5.936184 8.173044 26 6 0 0.063086 9.648904 2.729765 27 6 0 1.179774 9.297358 1.971191 28 6 0 1.290971 9.730398 0.659125 29 6 0 0.322975 10.513908 0.051135 30 6 0 -0.795758 10.871927 0.795770 31 6 0 -0.904813 10.438425 2.106544 32 1 0 3.992240 11.844992 6.115369 33 1 0 0.847728 12.585396 3.493341 34 1 0 0.913501 7.994712 5.326201 35 1 0 -2.211898 8.970708 4.138443 36 1 0 -2.733199 7.070679 8.954775 37 1 0 -1.027576 6.775033 10.479593 38 1 0 0.624885 5.741295 11.976808 39 1 0 3.197423 4.971999 8.613618 40 1 0 1.520198 5.990283 7.107168 41 1 0 1.956276 8.687230 2.415418 42 1 0 0.444786 10.833879 -0.977523 43 1 0 -1.585662 11.482756 0.372739 44 1 0 -0.939448 11.086304 4.831002 45 1 0 -0.257528 10.108584 6.143626 46 1 0 -0.475110 6.499506 3.636288 47 1 0 -2.250838 6.507574 3.634403 48 1 0 -1.360409 7.421568 2.405469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907964 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436658 3.891310 5.597119 2.838420 0.000000 6 N 5.915078 5.190700 6.208106 3.085066 1.348369 7 N 7.622592 5.343378 5.635068 4.478686 2.190152 8 N 2.553891 5.260148 7.408846 2.765586 4.367288 9 N 9.343900 12.687023 13.156031 9.017599 10.155740 10 C 7.197944 5.855466 6.178404 4.053642 2.080111 11 C 6.593024 4.035198 5.229665 3.790701 1.345227 12 C 4.083227 3.012064 5.822689 2.419819 1.443817 13 C 4.030933 2.883120 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713298 3.808270 5.596806 2.953026 5.047944 16 C 1.735558 4.222135 7.159201 2.933439 4.256974 17 C 1.713547 6.327675 9.523569 4.980241 5.912152 18 C 2.541054 6.343756 8.777351 4.077289 5.328706 19 C 8.184603 11.570419 12.255077 7.983139 9.155801 20 C 3.980310 7.628427 9.477670 4.755232 6.038315 21 C 4.696555 8.719150 10.834361 6.079138 7.036143 22 C 6.070423 9.944954 11.632034 6.965863 7.945234 23 C 6.760362 10.211982 11.214446 6.769180 7.987800 24 C 6.292554 9.303425 9.909762 5.610721 7.123374 25 C 4.977690 7.983466 8.970638 4.472288 6.099621 26 C 5.258508 2.373359 3.623314 2.355569 3.015536 27 C 6.417899 3.622585 2.346308 2.645483 3.656407 28 C 7.586998 4.076726 1.341879 4.030659 4.674990 29 C 7.831495 3.615303 2.349865 4.943025 5.150460 30 C 6.916894 2.342547 3.606890 4.793846 4.714919 31 C 5.596667 1.353438 4.065411 3.682803 3.684835 32 H 7.980654 6.930657 6.830533 4.780091 3.122100 33 H 6.782813 3.431375 5.015733 4.275483 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217365 35 H 2.840965 2.283568 6.222892 3.354574 4.114860 36 H 2.448669 7.237660 10.603240 6.044147 6.836045 37 H 4.420604 8.729399 11.363475 6.582066 7.289936 38 H 6.768009 10.807954 12.681163 7.988256 8.796365 39 H 7.118211 9.743907 9.749194 5.797429 7.448691 40 H 4.920738 7.362500 7.959635 3.619923 5.597421 41 H 6.556614 4.511258 2.589683 2.246042 3.766726 42 H 8.865272 4.503374 2.593573 5.987103 6.119488 43 H 7.356765 2.554236 4.507039 5.763260 5.446312 44 H 4.151758 2.309873 6.139983 3.358440 2.072980 45 H 3.489189 3.837086 6.765938 2.724384 2.041280 46 H 4.206829 4.649769 5.473893 2.615516 5.169269 47 H 3.464311 4.389198 6.571547 3.936615 5.953736 48 H 4.608594 3.471787 4.877947 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426369 6.416303 0.000000 9 N 9.162940 11.241695 7.628251 0.000000 10 C 1.320702 1.357182 5.717603 9.927952 0.000000 11 C 2.201903 1.320524 5.654946 11.322661 2.084632 12 C 2.428930 3.599160 3.369684 10.039902 3.467600 13 C 3.296754 4.404944 2.968398 10.008630 4.285966 14 C 4.602918 5.889427 2.476519 10.046346 5.720084 15 C 5.731831 6.920463 3.169828 10.357014 6.772326 16 C 4.697797 6.419058 1.303868 8.888698 5.968822 17 C 6.008220 8.025153 2.305287 7.756521 7.324422 18 C 5.221109 7.349929 1.377438 6.859215 6.524981 19 C 8.228268 10.366265 6.483145 1.162239 9.078715 20 C 5.608523 7.846404 2.461030 5.390397 6.827373 21 C 6.522723 8.777580 3.730522 4.829850 7.698360 22 C 7.247477 9.497761 4.874883 3.508083 8.313611 23 C 7.172041 9.376987 5.086127 2.591339 8.142574 24 C 6.347821 8.507719 4.248052 3.509883 7.318995 25 C 5.513746 7.703458 2.867343 4.832066 6.620256 26 C 4.032510 4.368329 4.425232 11.345275 4.659869 27 C 4.408321 4.469462 5.183498 11.515523 4.782683 28 C 5.496002 5.049861 6.532816 12.830095 5.634729 29 C 6.187651 5.515361 7.205976 13.918378 6.311899 30 C 5.926694 5.429373 6.685878 13.787727 6.218829 31 C 4.917767 4.876467 5.360281 12.567063 5.442893 32 H 2.099795 2.149816 6.334951 9.624553 1.081753 33 H 3.230629 2.148021 6.151672 12.269055 3.144841 34 H 3.229005 5.002068 1.921695 8.162673 4.361394 35 H 5.082052 6.130176 3.320910 10.942715 6.139864 36 H 6.876782 8.915194 3.348993 7.712111 8.177482 37 H 6.891923 9.104641 4.071563 5.633663 8.093790 38 H 8.079663 10.312186 5.833894 3.489092 9.114782 39 H 6.608036 8.650436 4.888184 3.492866 7.456608 40 H 5.101154 7.181710 2.519358 5.646941 6.183479 41 H 4.195556 4.527652 4.927263 10.708772 4.579663 42 H 7.135888 6.242019 8.279488 14.920586 7.138373 43 H 6.722905 6.104801 7.446188 14.699343 6.989609 44 H 3.256578 3.959816 4.084376 10.971971 4.115712 45 H 2.511940 4.184314 2.758649 9.215206 3.742742 46 H 5.628503 6.944572 2.986742 9.629661 6.651282 47 H 6.629794 7.911762 3.467922 10.535651 7.733247 48 H 6.080006 6.931682 4.176793 11.319267 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374605 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879779 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965391 2.519489 1.503118 2.479308 17 C 7.204298 4.782146 4.813012 3.912257 4.670206 18 C 6.661860 4.379516 4.266504 3.668016 4.343730 19 C 10.360930 8.962784 8.925030 8.915562 9.256354 20 C 7.374862 5.359815 5.279501 4.930516 5.474340 21 C 8.368714 6.405239 6.525911 6.142992 6.763848 22 C 9.246633 7.484589 7.592201 7.340616 7.878811 23 C 9.242914 7.673298 7.625208 7.538688 7.927443 24 C 8.352211 6.826724 6.592818 6.594154 6.866878 25 C 7.375578 5.627595 5.337027 5.232403 5.557431 26 C 3.298171 2.514032 1.523566 2.534569 2.995634 27 C 3.710404 3.580682 2.532167 3.620004 3.662517 28 C 4.375669 4.720967 3.806714 4.767385 4.656430 29 C 4.688529 5.079993 4.350247 5.121796 5.096049 30 C 4.363245 4.392021 3.848214 4.420222 4.637413 31 C 3.672801 3.108368 2.562049 3.123245 3.615749 32 H 3.129313 4.453988 5.212205 6.623387 7.622727 33 H 1.081194 2.858399 3.576241 4.862507 5.899887 34 H 4.366793 2.653892 1.922023 2.480058 3.073655 35 H 4.908385 2.738590 2.167765 1.093678 2.154428 36 H 8.123977 5.740234 5.872313 4.948580 5.669756 37 H 8.615847 6.560140 6.818599 6.309542 7.041518 38 H 10.087200 8.347731 8.555179 8.272376 8.857751 39 H 8.597775 7.282582 6.933652 7.070190 7.209456 40 H 6.820416 5.136521 4.617571 4.606842 4.785548 41 H 3.993803 3.820293 2.723205 3.860304 3.814277 42 H 5.520904 6.127853 5.434079 6.172878 6.060659 43 H 5.014864 5.072943 4.697424 5.095098 5.350761 44 H 2.726353 1.091399 2.187957 2.814947 4.224994 45 H 3.301553 1.091499 2.176595 2.730013 4.173125 46 H 6.055759 4.217260 2.780182 2.167488 1.092404 47 H 6.834436 4.708818 3.511356 2.171037 1.093014 48 H 5.861770 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026625 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451889 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860785 6.241045 5.752081 10.290043 6.760421 27 C 4.869611 7.232941 6.550393 10.525410 7.367877 28 C 6.123987 8.525267 7.902971 11.860793 8.747644 29 C 6.573552 8.983443 8.548521 12.909428 9.544152 30 C 5.868156 8.211951 7.959614 12.727803 9.090935 31 C 4.526453 6.850057 6.606924 11.486449 7.762235 32 H 6.751981 7.919938 7.032507 8.868965 7.123456 33 H 5.723516 7.622175 7.212801 11.277790 8.073479 34 H 2.436186 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603661 2.938675 37 H 4.826328 2.738691 2.728249 4.582034 2.162193 38 H 6.863798 5.067708 4.646990 2.672758 3.406914 39 H 6.182558 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032288 2.684769 4.592373 2.151113 41 H 4.887107 7.130762 6.272196 9.761659 6.903005 42 H 7.638113 10.050431 9.625273 13.927486 10.614803 43 H 6.513100 8.771913 8.660999 13.621291 9.867021 44 H 3.381922 5.137857 5.005707 9.878820 6.125890 45 H 2.550380 3.917344 3.530026 8.124266 4.475603 46 H 2.764064 4.794659 4.184801 8.566125 5.079880 47 H 2.689894 4.481081 4.392496 9.426412 5.577318 48 H 3.434239 5.704173 5.400074 10.234683 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788677 2.410461 1.385673 0.000000 26 C 8.033767 9.075253 9.029449 7.920562 6.709411 27 C 8.700367 9.608567 9.363336 8.141114 7.055690 28 C 10.083180 10.991808 10.722638 9.478820 8.417630 29 C 10.843153 11.851446 11.708761 10.519763 9.377267 30 C 10.324439 11.432514 11.452550 10.358167 9.126909 31 C 8.970357 10.102087 10.183128 9.140836 7.877986 32 H 7.901986 8.349403 8.074909 7.306897 6.800054 33 H 9.095414 10.057618 10.110041 9.201444 8.145139 34 H 5.110570 6.003476 5.847817 4.729496 3.537615 35 H 6.800730 8.070150 8.398355 7.541226 6.166403 36 H 2.928710 4.249051 5.271933 5.285643 4.289511 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147212 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253181 9.046730 8.670196 7.395978 6.411861 42 H 11.920642 12.917981 12.746564 11.537084 10.416439 43 H 11.053938 12.214231 12.317442 11.269098 10.005232 44 H 7.092555 8.250072 8.560367 7.781449 6.545150 45 H 5.418958 6.519365 6.815956 6.094625 4.903533 46 H 6.435292 7.421499 7.300184 6.144102 4.914714 47 H 6.773069 7.928174 8.083023 7.119444 5.808719 48 H 7.826871 8.928790 8.928319 7.816189 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632350 5.619129 6.445072 7.211811 7.222875 33 H 3.133959 3.638459 4.047254 4.051569 3.593594 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295012 8.309026 9.596137 10.023514 9.207200 37 H 8.337176 9.144803 10.514344 11.160462 10.517353 38 H 10.054493 10.633243 12.018592 12.848761 12.383748 39 H 8.143539 8.179332 9.463132 10.596760 10.577022 40 H 5.888152 6.118080 7.457765 8.466648 8.308300 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976794 4.043477 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321166 3.652283 4.735103 5.441111 5.223928 47 H 4.005068 4.724222 5.637667 5.959450 5.405800 48 H 2.663181 3.187432 3.925587 4.235475 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483073 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432177 4.992603 4.943489 0.000000 35 H 2.826885 7.117660 4.779481 3.483024 0.000000 36 H 7.847482 8.722834 8.547654 5.226739 5.203740 37 H 9.140211 8.363582 9.278189 5.640288 6.814234 38 H 11.037441 9.107726 10.902320 7.027927 8.939597 39 H 9.436745 7.356019 9.471120 5.015995 8.079456 40 H 7.118489 6.432129 7.550329 2.749120 5.623593 41 H 3.368667 5.273163 4.193626 3.168536 4.519165 42 H 3.389583 7.994742 4.818589 6.929466 6.058258 43 H 2.135477 8.013864 4.107963 6.553553 4.569802 44 H 2.800646 5.152355 2.688980 3.638212 2.564081 45 H 4.101927 4.590909 3.792123 2.551068 3.022430 46 H 4.247334 7.394409 6.229638 2.649469 3.061933 47 H 4.426933 8.580166 6.823557 3.884173 2.514478 48 H 3.065674 7.872795 5.720529 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306866 0.000000 38 H 4.709211 2.457822 0.000000 39 H 6.300248 4.958166 4.303582 0.000000 40 H 4.761543 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808564 10.093132 7.332194 5.429200 42 H 11.086560 12.243676 13.920544 11.572754 9.485735 43 H 9.717747 11.163450 13.134128 11.540361 9.228551 44 H 6.028954 7.106434 9.059735 8.294975 6.099198 45 H 4.822900 5.523237 7.340155 6.664987 4.587932 46 H 5.806161 6.871096 8.446842 6.371388 4.035786 47 H 5.371788 6.958773 8.857352 7.538841 5.152514 48 H 6.700826 8.106803 9.918429 8.081790 5.696705 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976520 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491174 6.396894 6.059444 4.762528 4.399947 47 H 4.892508 6.874094 5.986096 4.910841 4.820452 48 H 3.549986 5.132956 4.547085 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917662041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000015 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2415 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2716 2649. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000029 -0.000000320 -0.000000342 2 9 0.000000155 0.000000417 0.000000231 3 9 0.000000379 0.000001067 0.000000312 4 8 0.000000094 0.000000251 -0.000000050 5 7 0.000000045 0.000000078 0.000000589 6 7 -0.000000184 0.000000008 0.000000563 7 7 -0.000000023 0.000000241 0.000000824 8 7 -0.000000042 -0.000000210 -0.000000256 9 7 -0.000000383 -0.000001098 -0.000000526 10 6 -0.000000132 -0.000000007 0.000000873 11 6 -0.000000082 0.000000228 0.000000772 12 6 0.000000014 0.000000100 0.000000301 13 6 0.000000110 0.000000213 0.000000079 14 6 0.000000111 0.000000094 -0.000000173 15 6 0.000000173 0.000000323 -0.000000376 16 6 -0.000000110 -0.000000108 -0.000000231 17 6 -0.000000156 -0.000000535 -0.000000417 18 6 -0.000000090 -0.000000466 -0.000000377 19 6 -0.000000388 -0.000000925 -0.000000553 20 6 -0.000000171 -0.000000585 -0.000000444 21 6 -0.000000272 -0.000000873 -0.000000415 22 6 -0.000000300 -0.000001003 -0.000000488 23 6 -0.000000265 -0.000000868 -0.000000467 24 6 -0.000000201 -0.000000585 -0.000000360 25 6 -0.000000142 -0.000000448 -0.000000368 26 6 0.000000180 0.000000484 0.000000157 27 6 0.000000229 0.000000658 0.000000228 28 6 0.000000356 0.000000888 0.000000265 29 6 0.000000373 0.000000987 0.000000358 30 6 0.000000259 0.000000823 0.000000380 31 6 0.000000179 0.000000571 0.000000237 32 1 -0.000000126 -0.000000006 0.000000888 33 1 0.000000053 0.000000374 0.000000782 34 1 -0.000000007 0.000000001 0.000000048 35 1 0.000000106 0.000000186 -0.000000109 36 1 -0.000000256 -0.000000724 -0.000000488 37 1 -0.000000349 -0.000000967 -0.000000414 38 1 -0.000000425 -0.000001190 -0.000000497 39 1 -0.000000148 -0.000000476 -0.000000426 40 1 -0.000000038 -0.000000268 -0.000000367 41 1 0.000000216 0.000000606 0.000000158 42 1 0.000000427 0.000001176 0.000000423 43 1 0.000000306 0.000000873 0.000000385 44 1 -0.000000028 0.000000078 0.000000393 45 1 -0.000000085 -0.000000148 0.000000228 46 1 0.000000201 0.000000317 -0.000000431 47 1 0.000000201 0.000000257 -0.000000570 48 1 0.000000263 0.000000510 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001190 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000026 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 120 DE= -2.73D-11 DEPred=-5.09D-12 R= 5.36D+00 Trust test= 5.36D+00 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.28518995D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 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-3.13888 D47 -1.07469 0.00000 0.00000 -0.00000 -0.00000 -1.07469 D48 -0.01481 -0.00000 0.00000 0.00000 0.00000 -0.01481 D49 -3.13958 -0.00000 0.00000 0.00000 0.00000 -3.13958 D50 2.06678 -0.00000 0.00000 0.00000 0.00000 2.06678 D51 -1.05800 -0.00000 0.00000 0.00000 0.00000 -1.05800 D52 -2.11352 0.00000 0.00000 0.00000 0.00000 -2.11352 D53 1.04489 0.00000 0.00000 0.00000 0.00000 1.04489 D54 1.00530 0.00000 0.00000 -0.00000 -0.00000 1.00530 D55 3.10089 0.00000 0.00000 -0.00000 -0.00000 3.10089 D56 -1.09044 0.00000 0.00000 -0.00000 -0.00000 -1.09044 D57 -1.13255 -0.00000 0.00000 -0.00000 -0.00000 -1.13255 D58 0.96304 -0.00000 0.00000 -0.00000 -0.00000 0.96304 D59 3.05489 -0.00000 0.00000 -0.00000 -0.00000 3.05489 D60 3.08475 -0.00000 0.00000 -0.00000 -0.00000 3.08475 D61 -1.10285 -0.00000 0.00000 -0.00000 -0.00000 -1.10285 D62 0.98900 -0.00000 0.00000 -0.00000 -0.00000 0.98900 D63 2.36157 0.00000 0.00000 0.00000 0.00000 2.36158 D64 -0.80685 0.00000 0.00000 0.00000 0.00000 -0.80685 D65 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-3.12572 D102 0.01401 -0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.114896D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974694 6.690762 2 9 0 -2.005713 10.809887 2.800684 3 9 0 2.376884 9.376347 -0.045204 4 8 0 1.082204 8.429157 4.468246 5 7 0 1.113723 11.197465 5.094418 6 7 0 2.110727 10.925704 5.960575 7 7 0 2.709671 12.600568 4.564307 8 7 0 -0.487485 7.381426 6.489830 9 7 0 3.762025 4.214163 11.976207 10 6 0 3.041268 11.791815 5.602529 11 6 0 1.488459 12.192837 4.270742 12 6 0 -0.111225 10.433394 5.111896 13 6 0 -0.056027 9.193828 4.178893 14 6 0 -1.351086 8.339118 4.375554 15 6 0 -1.359636 7.114138 3.454090 16 6 0 -1.472871 7.892051 5.805472 17 6 0 -2.183145 7.278345 8.048181 18 6 0 -0.863338 7.033939 7.768628 19 6 0 2.979136 4.695368 11.264640 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114186 6.366101 10.060064 22 6 0 0.815958 5.792542 10.910349 23 6 0 2.015209 5.286090 10.390443 24 6 0 2.268732 5.363311 9.014988 25 6 0 1.329040 5.936202 8.173046 26 6 0 0.063084 9.648904 2.729764 27 6 0 1.179772 9.297356 1.971190 28 6 0 1.290969 9.730393 0.659124 29 6 0 0.322973 10.513904 0.051133 30 6 0 -0.795760 10.871925 0.795768 31 6 0 -0.904814 10.438425 2.106543 32 1 0 3.992239 11.844990 6.115380 33 1 0 0.847746 12.585382 3.493327 34 1 0 0.913498 7.994714 5.326202 35 1 0 -2.211899 8.970712 4.138445 36 1 0 -2.733200 7.070680 8.954776 37 1 0 -1.027590 6.775000 10.479591 38 1 0 0.624872 5.741263 11.976803 39 1 0 3.197439 4.972032 8.613620 40 1 0 1.520212 5.990315 7.107172 41 1 0 1.956273 8.687228 2.415417 42 1 0 0.444784 10.833874 -0.977526 43 1 0 -1.585663 11.482754 0.372736 44 1 0 -0.939447 11.086309 4.830999 45 1 0 -0.257530 10.108588 6.143625 46 1 0 -0.475113 6.499509 3.636289 47 1 0 -2.250841 6.507577 3.634408 48 1 0 -1.360415 7.421570 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436659 3.891313 5.597121 2.838417 0.000000 6 N 5.915075 5.190704 6.208119 3.085070 1.348369 7 N 7.622594 5.343384 5.635064 4.478678 2.190152 8 N 2.553890 5.260148 7.408846 2.765585 4.367286 9 N 9.343900 12.687024 13.156028 9.017598 10.155738 10 C 7.197942 5.855471 6.178413 4.053641 2.080111 11 C 6.593029 4.035203 5.229657 3.790692 1.345227 12 C 4.083229 3.012064 5.822690 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713296 3.808269 5.596805 2.953027 5.047944 16 C 1.735557 4.222136 7.159201 2.933439 4.256974 17 C 1.713547 6.327677 9.523569 4.980241 5.912153 18 C 2.541054 6.343758 8.777351 4.077289 5.328706 19 C 8.184603 11.570420 12.255074 7.983138 9.155799 20 C 3.980310 7.628429 9.477668 4.755231 6.038314 21 C 4.696554 8.719158 10.834365 6.079143 7.036155 22 C 6.070422 9.944960 11.632037 6.965867 7.945244 23 C 6.760362 10.211983 11.214444 6.769179 7.987798 24 C 6.292555 9.303421 9.909755 5.610714 7.123360 25 C 4.977691 7.983461 8.970631 4.472280 6.099606 26 C 5.258509 2.373359 3.623314 2.355569 3.015538 27 C 6.417899 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341878 4.030659 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150463 30 C 6.916895 2.342547 3.606890 4.793846 4.714922 31 C 5.596668 1.353438 4.065411 3.682804 3.684838 32 H 7.980650 6.930663 6.830548 4.780092 3.122100 33 H 6.782820 3.431380 5.015713 4.275471 2.135545 34 H 4.110054 4.777576 5.736063 0.976366 3.217363 35 H 2.840965 2.283568 6.222893 3.354573 4.114860 36 H 2.448669 7.237662 10.603240 6.044147 6.836046 37 H 4.420603 8.729412 11.363483 6.582076 7.289958 38 H 6.768008 10.807964 12.681169 7.988263 8.796382 39 H 7.118212 9.743899 9.749181 5.797418 7.448669 40 H 4.920740 7.362490 7.959622 3.619907 5.597394 41 H 6.556614 4.511258 2.589683 2.246042 3.766726 42 H 8.865273 4.503374 2.593572 5.987103 6.119492 43 H 7.356767 2.554236 4.507039 5.763260 5.446316 44 H 4.151763 2.309873 6.139982 3.358440 2.072981 45 H 3.489190 3.837085 6.765938 2.724384 2.041279 46 H 4.206829 4.649767 5.473890 2.615517 5.169268 47 H 3.464308 4.389197 6.571547 3.936616 5.953736 48 H 4.608593 3.471785 4.877947 3.352112 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416299 0.000000 9 N 9.162936 11.241686 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927944 0.000000 11 C 2.201903 1.320524 5.654943 11.322655 2.084632 12 C 2.428929 3.599160 3.369686 10.039903 3.467600 13 C 3.296757 4.404941 2.968398 10.008630 4.285967 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731834 6.920459 3.169828 10.357014 6.772327 16 C 4.697795 6.419056 1.303868 8.888699 5.968819 17 C 6.008216 8.025153 2.305287 7.756522 7.324420 18 C 5.221106 7.349927 1.377438 6.859215 6.524977 19 C 8.228264 10.366256 6.483145 1.162239 9.078707 20 C 5.608520 7.846400 2.461030 5.390397 6.827368 21 C 6.522732 8.777591 3.730524 4.829850 7.698369 22 C 7.247485 9.497769 4.874884 3.508083 8.313617 23 C 7.172037 9.376979 5.086127 2.591339 8.142566 24 C 6.347805 8.507695 4.248051 3.509883 7.318972 25 C 5.513728 7.703435 2.867342 4.832066 6.620233 26 C 4.032517 4.368328 4.425232 11.345275 4.659874 27 C 4.408332 4.469458 5.183497 11.515522 4.782689 28 C 5.496013 5.049859 6.532816 12.830093 5.634737 29 C 6.187661 5.515364 7.205976 13.918376 6.311908 30 C 5.926701 5.429378 6.685878 13.787726 6.218837 31 C 4.917773 4.876471 5.360281 12.567064 5.442899 32 H 2.099795 2.149816 6.334946 9.624542 1.081753 33 H 3.230629 2.148021 6.151669 12.269050 3.144841 34 H 3.229007 5.002061 1.921693 8.162673 4.361392 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876778 8.915196 3.348994 7.712112 8.177479 37 H 6.891943 9.104666 4.071566 5.633663 8.093810 38 H 8.079678 10.312204 5.833896 3.489092 9.114797 39 H 6.608011 8.650400 4.888182 3.492866 7.456574 40 H 5.101123 7.181673 2.519355 5.646940 6.183443 41 H 4.195566 4.527645 4.927262 10.708769 4.579668 42 H 7.135898 6.242022 8.279488 14.920584 7.138383 43 H 6.722912 6.104807 7.446189 14.699344 6.989617 44 H 3.256577 3.959819 4.084378 10.971974 4.115712 45 H 2.511936 4.184314 2.758650 9.215209 3.742740 46 H 5.628506 6.944566 2.986742 9.629661 6.651281 47 H 6.629795 7.911760 3.467921 10.535650 7.733247 48 H 6.080012 6.931680 4.176794 11.319268 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788022 2.542723 1.564091 0.000000 15 C 5.879775 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204301 4.782150 4.813013 3.912257 4.670204 18 C 6.661860 4.379520 4.266505 3.668016 4.343729 19 C 10.360925 8.962786 8.925030 8.915561 9.256354 20 C 7.374861 5.359818 5.279501 4.930516 5.474339 21 C 8.368726 6.405252 6.525917 6.142994 6.763845 22 C 9.246643 7.484600 7.592206 7.340617 7.878808 23 C 9.242909 7.673300 7.625208 7.538688 7.927442 24 C 8.352193 6.826717 6.592812 6.594153 6.866879 25 C 7.375559 5.627587 5.337021 5.232401 5.557433 26 C 3.298167 2.514032 1.523567 2.534569 2.995633 27 C 3.710396 3.580682 2.532167 3.620004 3.662516 28 C 4.375662 4.720968 3.806714 4.767384 4.656429 29 C 4.688526 5.079993 4.350247 5.121796 5.096047 30 C 4.363246 4.392022 3.848214 4.420222 4.637412 31 C 3.672802 3.108368 2.562049 3.123245 3.615748 32 H 3.129313 4.453988 5.212207 6.623387 7.622729 33 H 1.081194 2.858399 3.576234 4.862504 5.899880 34 H 4.366785 2.653892 1.922023 2.480058 3.073656 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123981 5.740237 5.872314 4.948580 5.669754 37 H 8.615872 6.560161 6.818611 6.309546 7.041515 38 H 10.087218 8.347747 8.555187 8.272378 8.857748 39 H 8.597745 7.282568 6.933643 7.070187 7.209459 40 H 6.820383 5.136503 4.617558 4.606839 4.785553 41 H 3.993792 3.820293 2.723204 3.860303 3.814277 42 H 5.520902 6.127853 5.434079 6.172877 6.060658 43 H 5.014867 5.072944 4.697425 5.095098 5.350760 44 H 2.726356 1.091399 2.187958 2.814949 4.224995 45 H 3.301554 1.091499 2.176594 2.730012 4.173125 46 H 6.055752 4.217260 2.780181 2.167488 1.092404 47 H 6.834433 4.708818 3.511356 2.171037 1.093014 48 H 5.861767 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322951 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550393 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868156 8.211952 7.959615 12.727803 9.090935 31 C 4.526454 6.850059 6.606925 11.486449 7.762236 32 H 6.751978 7.919933 7.032501 8.868954 7.123449 33 H 5.723516 7.622181 7.212803 11.277786 8.073479 34 H 2.436185 4.184681 3.169492 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826330 2.738688 2.728250 4.582033 2.162193 38 H 6.863800 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631995 2.674342 3.407062 40 H 3.777509 4.032291 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761656 6.903004 42 H 7.638113 10.050432 9.625273 13.927484 10.614803 43 H 6.513101 8.771915 8.661000 13.621291 9.867022 44 H 3.381925 5.137863 5.005712 9.878823 6.125894 45 H 2.550380 3.917347 3.530029 8.124269 4.475607 46 H 2.764064 4.794659 4.184801 8.566125 5.079880 47 H 2.689893 4.481078 4.392494 9.426410 5.577316 48 H 3.434239 5.704171 5.400073 10.234683 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033773 9.075258 9.029448 7.920557 6.709405 27 C 8.700372 9.608571 9.363335 8.141107 7.055683 28 C 10.083184 10.991812 10.722637 9.478813 8.417623 29 C 10.843159 11.851450 11.708760 10.519757 9.377260 30 C 10.324446 11.432520 11.452550 10.358161 9.126903 31 C 8.970363 10.102093 10.183128 9.140831 7.877981 32 H 7.901993 8.349408 8.074899 7.306871 6.800029 33 H 9.095428 10.057629 10.110038 9.201427 8.145122 34 H 5.110574 6.003480 5.847816 4.729491 3.537608 35 H 6.800733 8.070152 8.398355 7.541224 6.166401 36 H 2.928707 4.249050 5.271934 5.285646 4.289514 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253185 9.046733 8.670193 7.395971 6.411853 42 H 11.920647 12.917986 12.746563 11.537078 10.416432 43 H 11.053945 12.214236 12.317442 11.269093 10.005227 44 H 7.092569 8.250085 8.560371 7.781444 6.545144 45 H 5.418972 6.519378 6.815959 6.094619 4.903525 46 H 6.435290 7.421496 7.300184 6.144105 4.914718 47 H 6.773062 7.928168 8.083021 7.119447 5.808723 48 H 7.826870 8.928788 8.928319 7.816191 6.534861 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632357 5.619139 6.445085 7.211824 7.222885 33 H 3.133948 3.638442 4.047236 4.051556 3.593588 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995286 5.051054 4.097994 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337188 9.144813 10.514354 11.160473 10.517364 38 H 10.054501 10.633250 12.018598 12.848769 12.383757 39 H 8.143529 8.179320 9.463120 10.596749 10.577012 40 H 5.888140 6.118066 7.457752 8.466637 8.308289 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005068 4.724222 5.637666 5.959450 5.405800 48 H 2.663181 3.187432 3.925587 4.235474 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483081 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432177 4.992602 4.943479 0.000000 35 H 2.826885 7.117660 4.779482 3.483023 0.000000 36 H 7.847484 8.722828 8.547663 5.226738 5.203740 37 H 9.140223 8.363600 9.278216 5.640296 6.814239 38 H 11.037450 9.107740 10.902339 7.027933 8.939600 39 H 9.436736 7.355981 9.471091 5.015985 8.079453 40 H 7.118478 6.432091 7.550298 2.749104 5.623590 41 H 3.368667 5.273172 4.193606 3.168536 4.519165 42 H 3.389583 7.994755 4.818577 6.929466 6.058258 43 H 2.135477 8.013874 4.107963 6.553553 4.569802 44 H 2.800646 5.152354 2.688986 3.638212 2.564082 45 H 4.101927 4.590907 3.792126 2.551068 3.022427 46 H 4.247332 7.394410 6.229627 2.649469 3.061933 47 H 4.426932 8.580167 6.823552 3.884172 2.514479 48 H 3.065672 7.872800 5.720521 3.745643 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306857 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300253 4.958166 4.303582 0.000000 40 H 4.761548 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808572 10.093138 7.332182 5.429185 42 H 11.086560 12.243686 13.920551 11.572743 9.485723 43 H 9.717749 11.163462 13.134137 11.540352 9.228541 44 H 6.028960 7.106457 9.059752 8.294963 6.099183 45 H 4.822904 5.523260 7.340172 6.664975 4.587915 46 H 5.806160 6.871092 8.446838 6.371393 4.035794 47 H 5.371785 6.958763 8.857343 7.538847 5.152524 48 H 6.700824 8.106801 9.918426 8.081793 5.696709 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491172 6.396891 6.059441 4.762528 4.399947 47 H 4.892508 6.874094 5.986096 4.910843 4.820451 48 H 3.549988 5.132955 4.547083 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918377860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000013 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2415 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3290 3009. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000085 -0.000000317 -0.000000334 2 9 0.000000123 0.000000420 0.000000247 3 9 0.000000388 0.000001061 0.000000320 4 8 0.000000067 0.000000173 0.000000072 5 7 -0.000000117 0.000000053 0.000000465 6 7 -0.000000052 -0.000000043 0.000000679 7 7 -0.000000115 0.000000194 0.000000982 8 7 -0.000000010 -0.000000218 -0.000000287 9 7 -0.000000350 -0.000001096 -0.000000503 10 6 -0.000000071 0.000000071 0.000000690 11 6 0.000000086 0.000000348 0.000000770 12 6 -0.000000043 0.000000009 0.000000309 13 6 0.000000079 0.000000210 0.000000123 14 6 0.000000084 0.000000175 -0.000000157 15 6 0.000000196 0.000000317 -0.000000388 16 6 -0.000000001 -0.000000114 -0.000000284 17 6 -0.000000179 -0.000000545 -0.000000433 18 6 -0.000000192 -0.000000441 -0.000000324 19 6 -0.000000424 -0.000000946 -0.000000580 20 6 -0.000000197 -0.000000591 -0.000000369 21 6 -0.000000290 -0.000000847 -0.000000400 22 6 -0.000000288 -0.000000996 -0.000000472 23 6 -0.000000260 -0.000000860 -0.000000420 24 6 -0.000000181 -0.000000605 -0.000000390 25 6 -0.000000090 -0.000000499 -0.000000405 26 6 0.000000175 0.000000499 0.000000202 27 6 0.000000266 0.000000652 0.000000184 28 6 0.000000327 0.000000909 0.000000284 29 6 0.000000346 0.000000983 0.000000373 30 6 0.000000312 0.000000812 0.000000319 31 6 0.000000199 0.000000589 0.000000244 32 1 -0.000000163 -0.000000029 0.000000880 33 1 0.000000026 0.000000366 0.000000783 34 1 0.000000043 0.000000061 -0.000000102 35 1 0.000000077 0.000000164 -0.000000115 36 1 -0.000000204 -0.000000724 -0.000000505 37 1 -0.000000329 -0.000000939 -0.000000429 38 1 -0.000000420 -0.000001166 -0.000000496 39 1 -0.000000151 -0.000000496 -0.000000435 40 1 -0.000000065 -0.000000263 -0.000000386 41 1 0.000000232 0.000000596 0.000000157 42 1 0.000000424 0.000001173 0.000000436 43 1 0.000000303 0.000000871 0.000000400 44 1 -0.000000023 0.000000085 0.000000353 45 1 -0.000000110 -0.000000135 0.000000266 46 1 0.000000198 0.000000307 -0.000000427 47 1 0.000000194 0.000000264 -0.000000561 48 1 0.000000265 0.000000510 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001173 RMS 0.000000450 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 0.000000018 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=-4.11D-12 R= 1.44D+00 Trust test= 1.44D+00 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-5.31825381D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 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0.00000 0.00000 0.00000 2.12048 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 -0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 -0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57247 0.00000 0.00000 0.00001 0.00001 -1.57246 D15 2.56492 0.00000 0.00000 0.00001 0.00001 2.56493 D16 0.52385 0.00000 0.00000 0.00001 0.00001 0.52385 D17 1.52623 0.00000 0.00000 0.00001 0.00001 1.52624 D18 -0.61957 0.00000 0.00000 0.00001 0.00001 -0.61956 D19 -2.66064 0.00000 0.00000 0.00001 0.00001 -2.66063 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D30 0.91530 0.00000 0.00000 0.00000 0.00000 0.91530 D31 3.03274 0.00000 0.00000 0.00000 0.00000 3.03274 D32 -1.13711 0.00000 0.00000 0.00000 0.00000 -1.13711 D33 3.04566 -0.00000 0.00000 0.00000 0.00000 3.04566 D34 -1.12008 0.00000 0.00000 0.00000 0.00000 -1.12008 D35 0.99326 0.00000 0.00000 0.00000 0.00000 0.99326 D36 -1.14883 -0.00000 0.00000 0.00000 0.00000 -1.14883 D37 0.96861 -0.00000 0.00000 0.00000 0.00000 0.96862 D38 3.08195 0.00000 0.00000 0.00000 0.00000 3.08195 D39 -1.04907 0.00000 0.00000 0.00000 0.00000 -1.04907 D40 1.07927 0.00000 0.00000 0.00000 0.00000 1.07927 D41 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 D42 3.12177 0.00000 0.00000 0.00000 0.00000 3.12177 D43 -1.03307 0.00000 0.00000 0.00000 0.00000 -1.03307 D44 1.03112 -0.00000 0.00000 0.00000 0.00000 1.03112 D45 1.01597 0.00000 0.00000 0.00000 0.00000 1.01597 D46 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D47 -1.07469 -0.00000 0.00000 0.00000 0.00000 -1.07469 D48 -0.01481 -0.00000 0.00000 -0.00000 -0.00000 -0.01481 D49 -3.13958 0.00000 0.00000 -0.00000 -0.00000 -3.13958 D50 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 D51 -1.05800 0.00000 0.00000 -0.00000 -0.00000 -1.05800 D52 -2.11352 -0.00000 0.00000 -0.00000 -0.00000 -2.11352 D53 1.04489 -0.00000 0.00000 -0.00000 -0.00000 1.04489 D54 1.00530 -0.00000 0.00000 0.00000 0.00000 1.00530 D55 3.10089 -0.00000 0.00000 0.00000 0.00000 3.10089 D56 -1.09044 -0.00000 0.00000 0.00000 0.00000 -1.09044 D57 -1.13255 0.00000 0.00000 0.00000 0.00000 -1.13255 D58 0.96304 0.00000 0.00000 0.00000 0.00000 0.96304 D59 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D60 3.08475 0.00000 0.00000 0.00000 0.00000 3.08475 D61 -1.10285 0.00000 0.00000 0.00000 0.00000 -1.10285 D62 0.98900 0.00000 0.00000 0.00000 0.00000 0.98900 D63 2.36158 -0.00000 0.00000 -0.00000 -0.00000 2.36157 D64 -0.80685 -0.00000 0.00000 -0.00000 -0.00000 -0.80685 D65 -1.77326 -0.00000 0.00000 -0.00000 -0.00000 -1.77326 D66 1.34150 -0.00000 0.00000 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0.00000 3.14116 D85 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.639878D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974693 6.690761 2 9 0 -2.005713 10.809886 2.800685 3 9 0 2.376886 9.376350 -0.045203 4 8 0 1.082205 8.429155 4.468246 5 7 0 1.113721 11.197465 5.094418 6 7 0 2.110729 10.925703 5.960570 7 7 0 2.709663 12.600576 4.564308 8 7 0 -0.487484 7.381424 6.489830 9 7 0 3.762023 4.214162 11.976208 10 6 0 3.041267 11.791818 5.602524 11 6 0 1.488451 12.192844 4.270746 12 6 0 -0.111225 10.433392 5.111897 13 6 0 -0.056026 9.193826 4.178893 14 6 0 -1.351084 8.339116 4.375553 15 6 0 -1.359633 7.114136 3.454089 16 6 0 -1.472871 7.892049 5.805471 17 6 0 -2.183144 7.278344 8.048181 18 6 0 -0.863338 7.033938 7.768628 19 6 0 2.979135 4.695367 11.264641 20 6 0 0.124100 6.441114 8.680366 21 6 0 -0.114182 6.366111 10.060065 22 6 0 0.815962 5.792552 10.910350 23 6 0 2.015208 5.286088 10.390444 24 6 0 2.268726 5.363299 9.014987 25 6 0 1.329035 5.936191 8.173045 26 6 0 0.063086 9.648904 2.729765 27 6 0 1.179774 9.297357 1.971191 28 6 0 1.290971 9.730396 0.659125 29 6 0 0.322975 10.513906 0.051134 30 6 0 -0.795759 10.871925 0.795769 31 6 0 -0.904813 10.438425 2.106544 32 1 0 3.992240 11.844992 6.115372 33 1 0 0.847733 12.585391 3.493336 34 1 0 0.913500 7.994713 5.326202 35 1 0 -2.211898 8.970709 4.138444 36 1 0 -2.733199 7.070680 8.954776 37 1 0 -1.027581 6.775020 10.479592 38 1 0 0.624880 5.741282 11.976806 39 1 0 3.197429 4.972012 8.613618 40 1 0 1.520203 5.990296 7.107170 41 1 0 1.956275 8.687229 2.415418 42 1 0 0.444785 10.833877 -0.977524 43 1 0 -1.585662 11.482754 0.372737 44 1 0 -0.939448 11.086306 4.831001 45 1 0 -0.257529 10.108586 6.143626 46 1 0 -0.475110 6.499507 3.636289 47 1 0 -2.250839 6.507575 3.634405 48 1 0 -1.360411 7.421569 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907965 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436658 3.891311 5.597119 2.838419 0.000000 6 N 5.915077 5.190701 6.208111 3.085068 1.348369 7 N 7.622592 5.343380 5.635066 4.478683 2.190152 8 N 2.553890 5.260148 7.408846 2.765586 4.367288 9 N 9.343900 12.687024 13.156029 9.017599 10.155740 10 C 7.197943 5.855468 6.178406 4.053642 2.080111 11 C 6.593026 4.035200 5.229662 3.790698 1.345227 12 C 4.083228 3.012064 5.822689 2.419819 1.443817 13 C 4.030933 2.883121 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713298 3.808270 5.596805 2.953026 5.047944 16 C 1.735557 4.222136 7.159201 2.933439 4.256974 17 C 1.713547 6.327676 9.523569 4.980241 5.912152 18 C 2.541054 6.343757 8.777351 4.077289 5.328707 19 C 8.184603 11.570419 12.255075 7.983138 9.155801 20 C 3.980310 7.628428 9.477669 4.755232 6.038315 21 C 4.696555 8.719153 10.834362 6.079139 7.036148 22 C 6.070422 9.944957 11.632035 6.965865 7.945239 23 C 6.760362 10.211982 11.214445 6.769180 7.987800 24 C 6.292555 9.303423 9.909759 5.610718 7.123369 25 C 4.977690 7.983464 8.970635 4.472285 6.099616 26 C 5.258508 2.373359 3.623314 2.355569 3.015537 27 C 6.417899 3.622585 2.346308 2.645483 3.656408 28 C 7.586999 4.076726 1.341878 4.030659 4.674990 29 C 7.831495 3.615303 2.349865 4.943025 5.150460 30 C 6.916895 2.342547 3.606890 4.793846 4.714920 31 C 5.596667 1.353438 4.065411 3.682804 3.684836 32 H 7.980653 6.930659 6.830537 4.780091 3.122100 33 H 6.782815 3.431376 5.015726 4.275479 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217365 35 H 2.840965 2.283568 6.222892 3.354573 4.114860 36 H 2.448669 7.237661 10.603240 6.044147 6.836045 37 H 4.420604 8.729405 11.363478 6.582070 7.289945 38 H 6.768008 10.807958 12.681165 7.988259 8.796372 39 H 7.118211 9.743903 9.749189 5.797424 7.448683 40 H 4.920738 7.362496 7.959630 3.619917 5.597411 41 H 6.556614 4.511258 2.589683 2.246042 3.766726 42 H 8.865273 4.503374 2.593572 5.987103 6.119489 43 H 7.356766 2.554236 4.507039 5.763260 5.446313 44 H 4.151760 2.309873 6.139982 3.358440 2.072981 45 H 3.489189 3.837086 6.765938 2.724384 2.041280 46 H 4.206829 4.649768 5.473892 2.615516 5.169268 47 H 3.464310 4.389197 6.571547 3.936616 5.953736 48 H 4.608594 3.471786 4.877947 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426369 6.416302 0.000000 9 N 9.162939 11.241693 7.628250 0.000000 10 C 1.320702 1.357182 5.717602 9.927951 0.000000 11 C 2.201903 1.320524 5.654946 11.322660 2.084632 12 C 2.428930 3.599160 3.369685 10.039902 3.467600 13 C 3.296755 4.404943 2.968398 10.008630 4.285967 14 C 4.602919 5.889426 2.476518 10.046346 5.720084 15 C 5.731832 6.920461 3.169828 10.357013 6.772326 16 C 4.697797 6.419058 1.303868 8.888698 5.968821 17 C 6.008219 8.025153 2.305287 7.756521 7.324422 18 C 5.221109 7.349929 1.377438 6.859215 6.524980 19 C 8.228267 10.366263 6.483145 1.162239 9.078714 20 C 5.608523 7.846403 2.461030 5.390396 6.827372 21 C 6.522728 8.777585 3.730523 4.829850 7.698365 22 C 7.247482 9.497765 4.874883 3.508082 8.313615 23 C 7.172040 9.376985 5.086127 2.591339 8.142573 24 C 6.347816 8.507711 4.248052 3.509883 7.318988 25 C 5.513740 7.703451 2.867343 4.832066 6.620248 26 C 4.032513 4.368328 4.425232 11.345275 4.659870 27 C 4.408325 4.469460 5.183497 11.515522 4.782685 28 C 5.496006 5.049860 6.532816 12.830093 5.634731 29 C 6.187655 5.515362 7.205976 13.918377 6.311902 30 C 5.926696 5.429374 6.685878 13.787726 6.218831 31 C 4.917769 4.876468 5.360281 12.567063 5.442895 32 H 2.099795 2.149816 6.334950 9.624551 1.081753 33 H 3.230629 2.148021 6.151671 12.269054 3.144841 34 H 3.229007 5.002066 1.921694 8.162673 4.361394 35 H 5.082052 6.130176 3.320910 10.942715 6.139864 36 H 6.876781 8.915195 3.348994 7.712111 8.177481 37 H 6.891932 9.104652 4.071564 5.633663 8.093799 38 H 8.079670 10.312195 5.833895 3.489092 9.114789 39 H 6.608027 8.650423 4.888183 3.492865 7.456597 40 H 5.101143 7.181697 2.519356 5.646940 6.183466 41 H 4.195560 4.527649 4.927263 10.708770 4.579664 42 H 7.135891 6.242019 8.279488 14.920585 7.138375 43 H 6.722907 6.104802 7.446188 14.699343 6.989611 44 H 3.256578 3.959817 4.084377 10.971972 4.115712 45 H 2.511939 4.184314 2.758650 9.215207 3.742742 46 H 5.628504 6.944570 2.986742 9.629660 6.651282 47 H 6.629794 7.911761 3.467922 10.535650 7.733247 48 H 6.080008 6.931681 4.176793 11.319267 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965391 2.519490 1.503118 2.479308 17 C 7.204299 4.782148 4.813013 3.912257 4.670205 18 C 6.661861 4.379518 4.266505 3.668016 4.343730 19 C 10.360929 8.962785 8.925030 8.915561 9.256353 20 C 7.374862 5.359816 5.279501 4.930516 5.474340 21 C 8.368719 6.405244 6.525913 6.142992 6.763847 22 C 9.246638 7.484593 7.592203 7.340616 7.878809 23 C 9.242913 7.673299 7.625208 7.538688 7.927442 24 C 8.352205 6.826721 6.592816 6.594153 6.866878 25 C 7.375572 5.627592 5.337025 5.232402 5.557431 26 C 3.298169 2.514032 1.523567 2.534569 2.995633 27 C 3.710401 3.580682 2.532167 3.620004 3.662517 28 C 4.375666 4.720967 3.806714 4.767385 4.656430 29 C 4.688528 5.079993 4.350247 5.121796 5.096048 30 C 4.363245 4.392022 3.848214 4.420222 4.637413 31 C 3.672801 3.108368 2.562049 3.123245 3.615748 32 H 3.129313 4.453988 5.212206 6.623387 7.622728 33 H 1.081194 2.858399 3.576239 4.862506 5.899885 34 H 4.366790 2.653892 1.922023 2.480058 3.073655 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123978 5.740235 5.872313 4.948580 5.669756 37 H 8.615858 6.560149 6.818604 6.309544 7.041517 38 H 10.087208 8.347738 8.555182 8.272377 8.857750 39 H 8.597765 7.282577 6.933648 7.070188 7.209456 40 H 6.820404 5.136514 4.617566 4.606841 4.785549 41 H 3.993800 3.820293 2.723204 3.860303 3.814277 42 H 5.520903 6.127853 5.434079 6.172877 6.060659 43 H 5.014865 5.072943 4.697425 5.095098 5.350760 44 H 2.726354 1.091399 2.187957 2.814947 4.224994 45 H 3.301553 1.091499 2.176595 2.730013 4.173125 46 H 6.055757 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752081 10.290042 6.760421 27 C 4.869612 7.232941 6.550393 10.525409 7.367876 28 C 6.123987 8.525267 7.902971 11.860792 8.747644 29 C 6.573552 8.983443 8.548522 12.909427 9.544152 30 C 5.868156 8.211951 7.959615 12.727803 9.090935 31 C 4.526454 6.850058 6.606924 11.486449 7.762235 32 H 6.751980 7.919937 7.032506 8.868963 7.123455 33 H 5.723516 7.622177 7.212802 11.277789 8.073479 34 H 2.436186 4.184681 3.169493 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738690 2.728249 4.582033 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887107 7.130762 6.272196 9.761657 6.903005 42 H 7.638113 10.050431 9.625273 13.927484 10.614803 43 H 6.513100 8.771914 8.660999 13.621290 9.867021 44 H 3.381923 5.137859 5.005709 9.878821 6.125892 45 H 2.550380 3.917345 3.530027 8.124267 4.475605 46 H 2.764064 4.794659 4.184801 8.566124 5.079879 47 H 2.689894 4.481080 4.392495 9.426410 5.577317 48 H 3.434239 5.704172 5.400073 10.234683 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033770 9.075255 9.029448 7.920560 6.709409 27 C 8.700369 9.608569 9.363335 8.141111 7.055687 28 C 10.083181 10.991809 10.722638 9.478817 8.417627 29 C 10.843155 11.851447 11.708760 10.519760 9.377264 30 C 10.324442 11.432516 11.452550 10.358165 9.126907 31 C 8.970360 10.102090 10.183128 9.140834 7.877984 32 H 7.901991 8.349407 8.074907 7.306889 6.800046 33 H 9.095420 10.057623 10.110040 9.201438 8.145133 34 H 5.110571 6.003477 5.847816 4.729494 3.537612 35 H 6.800731 8.070151 8.398354 7.541225 6.166402 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253182 9.046731 8.670194 7.395975 6.411857 42 H 11.920644 12.917983 12.746563 11.537082 10.416436 43 H 11.053941 12.214233 12.317442 11.269096 10.005230 44 H 7.092561 8.250077 8.560369 7.781447 6.545147 45 H 5.418963 6.519370 6.815957 6.094623 4.903530 46 H 6.435291 7.421497 7.300184 6.144103 4.914715 47 H 6.773066 7.928171 8.083022 7.119445 5.808720 48 H 7.826870 8.928789 8.928319 7.816189 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632352 5.619132 6.445076 7.211815 7.222878 33 H 3.133955 3.638454 4.047248 4.051565 3.593591 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051054 4.097993 36 H 7.295012 8.309026 9.596137 10.023514 9.207200 37 H 8.337181 9.144807 10.514348 11.160467 10.517357 38 H 10.054496 10.633245 12.018594 12.848764 12.383751 39 H 8.143535 8.179327 9.463127 10.596755 10.577017 40 H 5.888147 6.118074 7.457760 8.466643 8.308295 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043477 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321165 3.652281 4.735102 5.441110 5.223927 47 H 4.005068 4.724222 5.637667 5.959450 5.405800 48 H 2.663181 3.187432 3.925587 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483075 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432177 4.992603 4.943486 0.000000 35 H 2.826885 7.117660 4.779481 3.483023 0.000000 36 H 7.847483 8.722833 8.547657 5.226739 5.203741 37 H 9.140216 8.363591 9.278200 5.640291 6.814237 38 H 11.037445 9.107733 10.902328 7.027929 8.939599 39 H 9.436741 7.356006 9.471109 5.015991 8.079455 40 H 7.118485 6.432115 7.550318 2.749113 5.623592 41 H 3.368667 5.273166 4.193619 3.168536 4.519165 42 H 3.389583 7.994746 4.818585 6.929466 6.058258 43 H 2.135477 8.013866 4.107963 6.553553 4.569802 44 H 2.800646 5.152355 2.688982 3.638212 2.564081 45 H 4.101927 4.590909 3.792124 2.551069 3.022429 46 H 4.247333 7.394409 6.229634 2.649469 3.061933 47 H 4.426932 8.580167 6.823555 3.884172 2.514479 48 H 3.065673 7.872796 5.720526 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306862 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761545 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808567 10.093134 7.332189 5.429194 42 H 11.086560 12.243680 13.920546 11.572749 9.485730 43 H 9.717748 11.163455 13.134131 11.540357 9.228547 44 H 6.028956 7.106443 9.059742 8.294971 6.099192 45 H 4.822902 5.523246 7.340162 6.664983 4.587926 46 H 5.806161 6.871094 8.446840 6.371389 4.035789 47 H 5.371787 6.958769 8.857348 7.538842 5.152517 48 H 6.700826 8.106802 9.918427 8.081790 5.696706 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976520 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491173 6.396893 6.059443 4.762528 4.399947 47 H 4.892508 6.874094 5.986096 4.910842 4.820452 48 H 3.549987 5.132956 4.547084 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917906784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000007 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2991 934. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3112 1482. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000072 -0.000000318 -0.000000362 2 9 0.000000154 0.000000416 0.000000233 3 9 0.000000398 0.000001059 0.000000306 4 8 0.000000086 0.000000219 0.000000022 5 7 -0.000000023 0.000000143 0.000000556 6 7 -0.000000113 -0.000000046 0.000000545 7 7 -0.000000044 0.000000239 0.000000857 8 7 -0.000000056 -0.000000215 -0.000000240 9 7 -0.000000388 -0.000001089 -0.000000536 10 6 -0.000000127 0.000000030 0.000000886 11 6 -0.000000045 0.000000195 0.000000747 12 6 -0.000000020 0.000000064 0.000000318 13 6 0.000000085 0.000000229 0.000000082 14 6 0.000000096 0.000000140 -0.000000166 15 6 0.000000188 0.000000316 -0.000000386 16 6 -0.000000037 -0.000000103 -0.000000240 17 6 -0.000000134 -0.000000541 -0.000000423 18 6 -0.000000102 -0.000000470 -0.000000367 19 6 -0.000000248 -0.000001023 -0.000000416 20 6 -0.000000187 -0.000000586 -0.000000419 21 6 -0.000000295 -0.000000853 -0.000000458 22 6 -0.000000400 -0.000000959 -0.000000447 23 6 -0.000000299 -0.000000845 -0.000000489 24 6 -0.000000179 -0.000000578 -0.000000485 25 6 -0.000000166 -0.000000440 -0.000000391 26 6 0.000000170 0.000000487 0.000000173 27 6 0.000000237 0.000000661 0.000000215 28 6 0.000000336 0.000000895 0.000000296 29 6 0.000000359 0.000000986 0.000000353 30 6 0.000000276 0.000000821 0.000000354 31 6 0.000000193 0.000000573 0.000000263 32 1 -0.000000127 -0.000000008 0.000000891 33 1 0.000000049 0.000000366 0.000000781 34 1 0.000000012 0.000000031 -0.000000024 35 1 0.000000095 0.000000174 -0.000000111 36 1 -0.000000238 -0.000000721 -0.000000493 37 1 -0.000000338 -0.000000971 -0.000000420 38 1 -0.000000421 -0.000001197 -0.000000473 39 1 -0.000000125 -0.000000485 -0.000000425 40 1 -0.000000044 -0.000000260 -0.000000358 41 1 0.000000223 0.000000603 0.000000152 42 1 0.000000425 0.000001177 0.000000425 43 1 0.000000305 0.000000873 0.000000390 44 1 -0.000000027 0.000000079 0.000000378 45 1 -0.000000087 -0.000000144 0.000000232 46 1 0.000000195 0.000000312 -0.000000431 47 1 0.000000195 0.000000257 -0.000000565 48 1 0.000000262 0.000000508 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001197 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000022 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 4.09D-11 DEPred=-1.64D-12 R=-2.50D+01 Trust test=-2.50D+01 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.11879289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 -0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 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2.12048 A78 2.08234 -0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 -0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11769 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11194 0.00000 0.00000 -0.00000 -0.00000 -3.11194 D5 1.26012 0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 -0.00000 0.00000 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0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.712383D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974695 6.690763 2 9 0 -2.005713 10.809887 2.800684 3 9 0 2.376882 9.376344 -0.045205 4 8 0 1.082203 8.429157 4.468247 5 7 0 1.113724 11.197465 5.094417 6 7 0 2.110726 10.925706 5.960577 7 7 0 2.709674 12.600566 4.564305 8 7 0 -0.487485 7.381428 6.489831 9 7 0 3.762025 4.214162 11.976206 10 6 0 3.041269 11.791815 5.602530 11 6 0 1.488462 12.192835 4.270739 12 6 0 -0.111225 10.433395 5.111895 13 6 0 -0.056027 9.193829 4.178893 14 6 0 -1.351086 8.339119 4.375555 15 6 0 -1.359637 7.114139 3.454091 16 6 0 -1.472871 7.892053 5.805473 17 6 0 -2.183145 7.278345 8.048182 18 6 0 -0.863338 7.033940 7.768629 19 6 0 2.979137 4.695368 11.264639 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114189 6.366094 10.060064 22 6 0 0.815955 5.792535 10.910348 23 6 0 2.015209 5.286089 10.390443 24 6 0 2.268735 5.363317 9.014988 25 6 0 1.329043 5.936209 8.173047 26 6 0 0.063084 9.648904 2.729764 27 6 0 1.179771 9.297355 1.971190 28 6 0 1.290968 9.730392 0.659123 29 6 0 0.322972 10.513903 0.051132 30 6 0 -0.795760 10.871924 0.795767 31 6 0 -0.904814 10.438425 2.106543 32 1 0 3.992239 11.844991 6.115382 33 1 0 0.847750 12.585379 3.493322 34 1 0 0.913498 7.994715 5.326203 35 1 0 -2.211899 8.970713 4.138446 36 1 0 -2.733200 7.070681 8.954776 37 1 0 -1.027595 6.774989 10.479590 38 1 0 0.624867 5.741251 11.976802 39 1 0 3.197444 4.972043 8.613621 40 1 0 1.520217 5.990327 7.107174 41 1 0 1.956273 8.687227 2.415417 42 1 0 0.444782 10.833871 -0.977527 43 1 0 -1.585663 11.482753 0.372735 44 1 0 -0.939446 11.086311 4.830999 45 1 0 -0.257529 10.108590 6.143625 46 1 0 -0.475114 6.499510 3.636290 47 1 0 -2.250842 6.507578 3.634409 48 1 0 -1.360417 7.421571 2.405473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436660 3.891313 5.597121 2.838417 0.000000 6 N 5.915075 5.190704 6.208122 3.085071 1.348369 7 N 7.622595 5.343385 5.635063 4.478676 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367286 9 N 9.343900 12.687025 13.156028 9.017598 10.155739 10 C 7.197942 5.855472 6.178415 4.053641 2.080111 11 C 6.593030 4.035203 5.229655 3.790689 1.345227 12 C 4.083230 3.012064 5.822690 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494205 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713296 3.808269 5.596804 2.953027 5.047944 16 C 1.735557 4.222136 7.159201 2.933439 4.256974 17 C 1.713547 6.327678 9.523569 4.980241 5.912154 18 C 2.541054 6.343759 8.777351 4.077289 5.328707 19 C 8.184604 11.570420 12.255074 7.983138 9.155800 20 C 3.980310 7.628430 9.477668 4.755231 6.038315 21 C 4.696554 8.719160 10.834367 6.079145 7.036161 22 C 6.070422 9.944963 11.632039 6.965869 7.945249 23 C 6.760362 10.211984 11.214444 6.769179 7.987799 24 C 6.292555 9.303420 9.909752 5.610712 7.123357 25 C 4.977691 7.983460 8.970628 4.472278 6.099602 26 C 5.258509 2.373359 3.623314 2.355569 3.015538 27 C 6.417899 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341878 4.030660 4.674993 29 C 7.831496 3.615303 2.349865 4.943025 5.150463 30 C 6.916896 2.342547 3.606890 4.793846 4.714923 31 C 5.596669 1.353438 4.065411 3.682804 3.684838 32 H 7.980650 6.930663 6.830551 4.780092 3.122100 33 H 6.782822 3.431380 5.015708 4.275467 2.135545 34 H 4.110054 4.777576 5.736063 0.976366 3.217362 35 H 2.840965 2.283568 6.222892 3.354573 4.114860 36 H 2.448669 7.237663 10.603240 6.044147 6.836048 37 H 4.420603 8.729417 11.363487 6.582080 7.289968 38 H 6.768008 10.807967 12.681171 7.988266 8.796389 39 H 7.118212 9.743896 9.749177 5.797414 7.448662 40 H 4.920740 7.362487 7.959618 3.619902 5.597385 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865273 4.503374 2.593572 5.987103 6.119492 43 H 7.356767 2.554236 4.507039 5.763261 5.446316 44 H 4.151765 2.309873 6.139982 3.358440 2.072981 45 H 3.489191 3.837085 6.765938 2.724384 2.041279 46 H 4.206828 4.649767 5.473889 2.615517 5.169267 47 H 3.464307 4.389197 6.571546 3.936616 5.953736 48 H 4.608592 3.471785 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416298 0.000000 9 N 9.162937 11.241685 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927944 0.000000 11 C 2.201903 1.320524 5.654943 11.322656 2.084632 12 C 2.428929 3.599160 3.369686 10.039905 3.467600 13 C 3.296758 4.404941 2.968398 10.008631 4.285968 14 C 4.602920 5.889425 2.476519 10.046346 5.720084 15 C 5.731835 6.920458 3.169828 10.357014 6.772327 16 C 4.697795 6.419056 1.303868 8.888699 5.968819 17 C 6.008217 8.025155 2.305286 7.756522 7.324420 18 C 5.221107 7.349927 1.377438 6.859216 6.524977 19 C 8.228265 10.366256 6.483145 1.162239 9.078707 20 C 5.608520 7.846400 2.461030 5.390397 6.827368 21 C 6.522738 8.777597 3.730524 4.829850 7.698375 22 C 7.247490 9.497774 4.874885 3.508083 8.313623 23 C 7.172038 9.376979 5.086127 2.591339 8.142567 24 C 6.347801 8.507690 4.248051 3.509883 7.318967 25 C 5.513723 7.703429 2.867341 4.832066 6.620227 26 C 4.032519 4.368328 4.425232 11.345275 4.659875 27 C 4.408334 4.469457 5.183497 11.515521 4.782691 28 C 5.496016 5.049859 6.532816 12.830093 5.634740 29 C 6.187664 5.515364 7.205976 13.918376 6.311910 30 C 5.926703 5.429378 6.685878 13.787727 6.218839 31 C 4.917775 4.876471 5.360282 12.567064 5.442900 32 H 2.099795 2.149816 6.334946 9.624542 1.081753 33 H 3.230629 2.148021 6.151668 12.269050 3.144841 34 H 3.229008 5.002059 1.921693 8.162673 4.361391 35 H 5.082051 6.130176 3.320910 10.942716 6.139864 36 H 6.876778 8.915198 3.348993 7.712113 8.177479 37 H 6.891952 9.104676 4.071567 5.633663 8.093820 38 H 8.079685 10.312212 5.833896 3.489092 9.114805 39 H 6.608003 8.650390 4.888181 3.492866 7.456564 40 H 5.101113 7.181661 2.519353 5.646940 6.183432 41 H 4.195569 4.527644 4.927262 10.708769 4.579670 42 H 7.135901 6.242022 8.279488 14.920584 7.138385 43 H 6.722914 6.104808 7.446189 14.699344 6.989619 44 H 3.256576 3.959819 4.084379 10.971975 4.115712 45 H 2.511935 4.184314 2.758651 9.215210 3.742740 46 H 5.628507 6.944564 2.986742 9.629660 6.651282 47 H 6.629796 7.911759 3.467921 10.535649 7.733247 48 H 6.080013 6.931679 4.176794 11.319267 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374600 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782151 4.813014 3.912257 4.670203 18 C 6.661861 4.379521 4.266506 3.668016 4.343729 19 C 10.360925 8.962787 8.925031 8.915562 9.256353 20 C 7.374861 5.359819 5.279502 4.930516 5.474339 21 C 8.368732 6.405257 6.525920 6.142994 6.763844 22 C 9.246649 7.484604 7.592209 7.340618 7.878807 23 C 9.242910 7.673301 7.625208 7.538688 7.927442 24 C 8.352188 6.826715 6.592811 6.594152 6.866880 25 C 7.375554 5.627585 5.337019 5.232400 5.557433 26 C 3.298165 2.514032 1.523567 2.534569 2.995633 27 C 3.710394 3.580683 2.532167 3.620004 3.662516 28 C 4.375660 4.720968 3.806714 4.767384 4.656428 29 C 4.688525 5.079993 4.350247 5.121795 5.096047 30 C 4.363245 4.392022 3.848214 4.420222 4.637412 31 C 3.672802 3.108368 2.562050 3.123245 3.615747 32 H 3.129313 4.453988 5.212208 6.623387 7.622730 33 H 1.081193 2.858399 3.576232 4.862503 5.899878 34 H 4.366783 2.653892 1.922022 2.480057 3.073656 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123983 5.740239 5.872314 4.948580 5.669754 37 H 8.615883 6.560169 6.818615 6.309548 7.041513 38 H 10.087226 8.347753 8.555190 8.272379 8.857746 39 H 8.597737 7.282564 6.933639 7.070186 7.209460 40 H 6.820373 5.136497 4.617553 4.606837 4.785554 41 H 3.993790 3.820294 2.723204 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060658 43 H 5.014868 5.072944 4.697425 5.095098 5.350759 44 H 2.726357 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176594 2.730012 4.173125 46 H 6.055750 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451889 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760421 27 C 4.869611 7.232941 6.550393 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868156 8.211952 7.959616 12.727803 9.090936 31 C 4.526454 6.850059 6.606925 11.486450 7.762236 32 H 6.751977 7.919933 7.032501 8.868954 7.123449 33 H 5.723516 7.622183 7.212804 11.277786 8.073480 34 H 2.436185 4.184681 3.169492 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826331 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761656 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513101 8.771916 8.661000 13.621291 9.867022 44 H 3.381926 5.137865 5.005714 9.878824 6.125896 45 H 2.550381 3.917349 3.530031 8.124271 4.475609 46 H 2.764064 4.794658 4.184801 8.566125 5.079879 47 H 2.689893 4.481077 4.392493 9.426410 5.577315 48 H 3.434239 5.704170 5.400073 10.234683 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033776 9.075260 9.029449 7.920555 6.709403 27 C 8.700374 9.608573 9.363335 8.141105 7.055680 28 C 10.083186 10.991813 10.722637 9.478811 8.417620 29 C 10.843161 11.851452 11.708760 10.519755 9.377258 30 C 10.324448 11.432522 11.452550 10.358160 9.126902 31 C 8.970366 10.102095 10.183129 9.140829 7.877979 32 H 7.901998 8.349413 8.074899 7.306865 6.800023 33 H 9.095434 10.057634 10.110038 9.201422 8.145117 34 H 5.110576 6.003481 5.847816 4.729489 3.537605 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253186 9.046735 8.670193 7.395968 6.411850 42 H 11.920649 12.917987 12.746563 11.537076 10.416430 43 H 11.053948 12.214239 12.317443 11.269091 10.005225 44 H 7.092574 8.250089 8.560372 7.781442 6.545141 45 H 5.418977 6.519382 6.815961 6.094617 4.903523 46 H 6.435288 7.421495 7.300184 6.144106 4.914718 47 H 6.773060 7.928166 8.083021 7.119448 5.808724 48 H 7.826869 8.928788 8.928319 7.816191 6.534861 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632359 5.619142 6.445088 7.211827 7.222887 33 H 3.133944 3.638437 4.047231 4.051553 3.593586 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995286 5.051054 4.097994 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337192 9.144817 10.514357 11.160477 10.517369 38 H 10.054504 10.633253 12.018601 12.848772 12.383760 39 H 8.143525 8.179317 9.463116 10.596745 10.577008 40 H 5.888135 6.118061 7.457748 8.466632 8.308285 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652279 4.735099 5.441107 5.223924 47 H 4.005067 4.724221 5.637666 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235473 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483082 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432177 4.992602 4.943477 0.000000 35 H 2.826885 7.117660 4.779481 3.483022 0.000000 36 H 7.847484 8.722829 8.547665 5.226739 5.203740 37 H 9.140228 8.363610 9.278227 5.640299 6.814241 38 H 11.037454 9.107748 10.902347 7.027935 8.939602 39 H 9.436733 7.355971 9.471082 5.015982 8.079452 40 H 7.118474 6.432079 7.550288 2.749098 5.623588 41 H 3.368667 5.273175 4.193601 3.168536 4.519165 42 H 3.389583 7.994759 4.818573 6.929466 6.058258 43 H 2.135477 8.013876 4.107961 6.553553 4.569802 44 H 2.800646 5.152354 2.688987 3.638212 2.564082 45 H 4.101927 4.590906 3.792127 2.551069 3.022427 46 H 4.247331 7.394411 6.229624 2.649469 3.061933 47 H 4.426932 8.580167 6.823551 3.884172 2.514479 48 H 3.065672 7.872801 5.720518 3.745643 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306855 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761550 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808576 10.093140 7.332177 5.429180 42 H 11.086560 12.243690 13.920554 11.572739 9.485719 43 H 9.717749 11.163467 13.134140 11.540349 9.228538 44 H 6.028962 7.106465 9.059759 8.294959 6.099178 45 H 4.822905 5.523269 7.340179 6.664971 4.587909 46 H 5.806160 6.871090 8.446837 6.371394 4.035796 47 H 5.371784 6.958760 8.857340 7.538849 5.152527 48 H 6.700824 8.106800 9.918425 8.081793 5.696710 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491171 6.396890 6.059441 4.762528 4.399947 47 H 4.892507 6.874093 5.986096 4.910843 4.820451 48 H 3.549987 5.132955 4.547082 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918106345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000012 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1102 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3034. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2604 447. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 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 -0.000000127 -0.000000303 -0.000000354 2 9 0.000000127 0.000000419 0.000000239 3 9 0.000000405 0.000001058 0.000000305 4 8 0.000000041 0.000000160 0.000000098 5 7 -0.000000030 0.000000018 0.000000542 6 7 -0.000000134 0.000000013 0.000000555 7 7 -0.000000015 0.000000288 0.000000949 8 7 -0.000000103 -0.000000177 -0.000000327 9 7 -0.000000358 -0.000001090 -0.000000511 10 6 -0.000000088 -0.000000016 0.000000770 11 6 -0.000000058 0.000000251 0.000000803 12 6 -0.000000006 0.000000048 0.000000326 13 6 0.000000065 0.000000238 0.000000102 14 6 0.000000069 0.000000187 -0.000000143 15 6 0.000000199 0.000000311 -0.000000388 16 6 0.000000129 -0.000000171 -0.000000239 17 6 -0.000000201 -0.000000547 -0.000000401 18 6 -0.000000134 -0.000000432 -0.000000409 19 6 -0.000000467 -0.000000921 -0.000000618 20 6 -0.000000195 -0.000000598 -0.000000362 21 6 -0.000000281 -0.000000854 -0.000000380 22 6 -0.000000232 -0.000001022 -0.000000483 23 6 -0.000000261 -0.000000859 -0.000000416 24 6 -0.000000197 -0.000000604 -0.000000345 25 6 -0.000000067 -0.000000511 -0.000000405 26 6 0.000000191 0.000000497 0.000000183 27 6 0.000000223 0.000000664 0.000000219 28 6 0.000000330 0.000000896 0.000000312 29 6 0.000000347 0.000000992 0.000000353 30 6 0.000000291 0.000000816 0.000000338 31 6 0.000000238 0.000000556 0.000000272 32 1 -0.000000141 -0.000000015 0.000000877 33 1 0.000000027 0.000000385 0.000000764 34 1 0.000000060 0.000000071 -0.000000125 35 1 0.000000080 0.000000154 -0.000000115 36 1 -0.000000216 -0.000000729 -0.000000480 37 1 -0.000000336 -0.000000931 -0.000000425 38 1 -0.000000420 -0.000001161 -0.000000504 39 1 -0.000000162 -0.000000495 -0.000000431 40 1 -0.000000071 -0.000000265 -0.000000378 41 1 0.000000230 0.000000602 0.000000147 42 1 0.000000427 0.000001176 0.000000426 43 1 0.000000299 0.000000875 0.000000395 44 1 -0.000000012 0.000000072 0.000000354 45 1 -0.000000113 -0.000000122 0.000000236 46 1 0.000000188 0.000000310 -0.000000431 47 1 0.000000196 0.000000262 -0.000000563 48 1 0.000000265 0.000000505 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001176 RMS 0.000000451 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 0.000000024 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= -1.00D-11 DEPred=-3.71D-12 R= 2.69D+00 Trust test= 2.69D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-9.40528524D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 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D121 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 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=-2.877404D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974692 6.690761 2 9 0 -2.005713 10.809886 2.800684 3 9 0 2.376886 9.376350 -0.045203 4 8 0 1.082204 8.429156 4.468246 5 7 0 1.113722 11.197465 5.094418 6 7 0 2.110729 10.925702 5.960571 7 7 0 2.709665 12.600574 4.564309 8 7 0 -0.487484 7.381424 6.489830 9 7 0 3.762023 4.214163 11.976208 10 6 0 3.041268 11.791816 5.602525 11 6 0 1.488453 12.192842 4.270746 12 6 0 -0.111225 10.433392 5.111896 13 6 0 -0.056026 9.193827 4.178893 14 6 0 -1.351085 8.339116 4.375553 15 6 0 -1.359634 7.114137 3.454089 16 6 0 -1.472871 7.892049 5.805471 17 6 0 -2.183144 7.278344 8.048181 18 6 0 -0.863338 7.033938 7.768627 19 6 0 2.979135 4.695368 11.264640 20 6 0 0.124100 6.441114 8.680366 21 6 0 -0.114183 6.366109 10.060065 22 6 0 0.815961 5.792550 10.910350 23 6 0 2.015208 5.286089 10.390444 24 6 0 2.268728 5.363302 9.014987 25 6 0 1.329036 5.936194 8.173045 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179773 9.297357 1.971191 28 6 0 1.290970 9.730395 0.659125 29 6 0 0.322974 10.513906 0.051134 30 6 0 -0.795759 10.871925 0.795769 31 6 0 -0.904813 10.438425 2.106543 32 1 0 3.992240 11.844990 6.115374 33 1 0 0.847736 12.585390 3.493335 34 1 0 0.913500 7.994713 5.326202 35 1 0 -2.211899 8.970710 4.138444 36 1 0 -2.733200 7.070679 8.954775 37 1 0 -1.027583 6.775015 10.479592 38 1 0 0.624878 5.741278 11.976805 39 1 0 3.197432 4.972017 8.613619 40 1 0 1.520206 5.990301 7.107170 41 1 0 1.956275 8.687229 2.415418 42 1 0 0.444785 10.833876 -0.977524 43 1 0 -1.585662 11.482754 0.372737 44 1 0 -0.939447 11.086307 4.831000 45 1 0 -0.257529 10.108587 6.143626 46 1 0 -0.475111 6.499507 3.636288 47 1 0 -2.250840 6.507576 3.634405 48 1 0 -1.360413 7.421569 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436659 3.891311 5.597120 2.838419 0.000000 6 N 5.915076 5.190702 6.208112 3.085068 1.348369 7 N 7.622593 5.343381 5.635066 4.478682 2.190152 8 N 2.553890 5.260148 7.408846 2.765585 4.367287 9 N 9.343899 12.687023 13.156029 9.017598 10.155739 10 C 7.197943 5.855469 6.178408 4.053641 2.080111 11 C 6.593027 4.035201 5.229662 3.790697 1.345227 12 C 4.083228 3.012064 5.822689 2.419819 1.443817 13 C 4.030933 2.883120 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713297 3.808269 5.596805 2.953026 5.047944 16 C 1.735557 4.222136 7.159201 2.933439 4.256974 17 C 1.713547 6.327676 9.523569 4.980241 5.912153 18 C 2.541054 6.343757 8.777351 4.077289 5.328706 19 C 8.184603 11.570419 12.255075 7.983138 9.155800 20 C 3.980310 7.628428 9.477669 4.755231 6.038315 21 C 4.696555 8.719154 10.834363 6.079140 7.036150 22 C 6.070422 9.944957 11.632036 6.965865 7.945239 23 C 6.760362 10.211982 11.214445 6.769179 7.987799 24 C 6.292555 9.303423 9.909758 5.610717 7.123367 25 C 4.977691 7.983463 8.970634 4.472284 6.099613 26 C 5.258509 2.373359 3.623314 2.355569 3.015537 27 C 6.417899 3.622585 2.346308 2.645483 3.656408 28 C 7.586999 4.076726 1.341878 4.030659 4.674991 29 C 7.831496 3.615303 2.349865 4.943025 5.150461 30 C 6.916895 2.342547 3.606890 4.793846 4.714921 31 C 5.596668 1.353438 4.065411 3.682803 3.684836 32 H 7.980652 6.930660 6.830539 4.780091 3.122100 33 H 6.782817 3.431378 5.015724 4.275478 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217364 35 H 2.840965 2.283568 6.222893 3.354573 4.114860 36 H 2.448669 7.237661 10.603240 6.044147 6.836046 37 H 4.420604 8.729406 11.363479 6.582071 7.289948 38 H 6.768008 10.807959 12.681166 7.988260 8.796374 39 H 7.118211 9.743902 9.749187 5.797423 7.448679 40 H 4.920739 7.362495 7.959628 3.619915 5.597406 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865273 4.503374 2.593573 5.987103 6.119490 43 H 7.356766 2.554236 4.507039 5.763260 5.446314 44 H 4.151761 2.309873 6.139982 3.358440 2.072981 45 H 3.489189 3.837085 6.765938 2.724385 2.041279 46 H 4.206829 4.649767 5.473892 2.615517 5.169268 47 H 3.464310 4.389197 6.571547 3.936616 5.953736 48 H 4.608594 3.471786 4.877947 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426368 6.416301 0.000000 9 N 9.162937 11.241690 7.628250 0.000000 10 C 1.320702 1.357182 5.717601 9.927947 0.000000 11 C 2.201903 1.320524 5.654945 11.322658 2.084632 12 C 2.428929 3.599160 3.369685 10.039902 3.467600 13 C 3.296755 4.404943 2.968398 10.008630 4.285967 14 C 4.602919 5.889426 2.476518 10.046346 5.720084 15 C 5.731832 6.920461 3.169828 10.357014 6.772326 16 C 4.697797 6.419057 1.303868 8.888698 5.968820 17 C 6.008218 8.025153 2.305287 7.756521 7.324421 18 C 5.221108 7.349928 1.377438 6.859215 6.524979 19 C 8.228265 10.366260 6.483145 1.162239 9.078711 20 C 5.608521 7.846402 2.461030 5.390396 6.827370 21 C 6.522728 8.777586 3.730523 4.829849 7.698366 22 C 7.247482 9.497765 4.874884 3.508082 8.313615 23 C 7.172038 9.376983 5.086127 2.591339 8.142570 24 C 6.347812 8.507707 4.248052 3.509883 7.318983 25 C 5.513736 7.703446 2.867343 4.832066 6.620244 26 C 4.032514 4.368329 4.425232 11.345274 4.659871 27 C 4.408326 4.469460 5.183497 11.515522 4.782685 28 C 5.496007 5.049860 6.532816 12.830093 5.634732 29 C 6.187656 5.515363 7.205976 13.918376 6.311903 30 C 5.926697 5.429376 6.685878 13.787726 6.218833 31 C 4.917770 4.876469 5.360281 12.567063 5.442896 32 H 2.099795 2.149816 6.334948 9.624547 1.081753 33 H 3.230629 2.148021 6.151671 12.269052 3.144841 34 H 3.229006 5.002064 1.921694 8.162673 4.361393 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876780 8.915196 3.348994 7.712111 8.177481 37 H 6.891934 9.104654 4.071565 5.633663 8.093801 38 H 8.079671 10.312196 5.833895 3.489092 9.114790 39 H 6.608022 8.650417 4.888183 3.492865 7.456590 40 H 5.101137 7.181690 2.519356 5.646940 6.183459 41 H 4.195561 4.527649 4.927262 10.708770 4.579665 42 H 7.135893 6.242021 8.279488 14.920584 7.138377 43 H 6.722909 6.104804 7.446188 14.699343 6.989613 44 H 3.256577 3.959817 4.084377 10.971972 4.115712 45 H 2.511938 4.184314 2.758650 9.215207 3.742742 46 H 5.628504 6.944569 2.986742 9.629660 6.651281 47 H 6.629794 7.911761 3.467922 10.535650 7.733247 48 H 6.080009 6.931681 4.176793 11.319267 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374603 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204300 4.782148 4.813013 3.912257 4.670205 18 C 6.661861 4.379518 4.266505 3.668016 4.343730 19 C 10.360927 8.962785 8.925030 8.915561 9.256354 20 C 7.374862 5.359817 5.279501 4.930516 5.474340 21 C 8.368720 6.405246 6.525914 6.142993 6.763846 22 C 9.246639 7.484594 7.592204 7.340617 7.878809 23 C 9.242911 7.673299 7.625207 7.538688 7.927442 24 C 8.352202 6.826720 6.592815 6.594153 6.866879 25 C 7.375568 5.627591 5.337024 5.232402 5.557432 26 C 3.298169 2.514032 1.523566 2.534569 2.995633 27 C 3.710400 3.580682 2.532167 3.620004 3.662517 28 C 4.375666 4.720967 3.806714 4.767385 4.656430 29 C 4.688528 5.079993 4.350247 5.121796 5.096048 30 C 4.363246 4.392022 3.848214 4.420222 4.637412 31 C 3.672802 3.108368 2.562049 3.123245 3.615748 32 H 3.129313 4.453988 5.212206 6.623387 7.622728 33 H 1.081194 2.858399 3.576238 4.862506 5.899884 34 H 4.366789 2.653892 1.922023 2.480058 3.073656 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123979 5.740236 5.872313 4.948580 5.669755 37 H 8.615861 6.560151 6.818605 6.309544 7.041516 38 H 10.087209 8.347740 8.555183 8.272377 8.857749 39 H 8.597760 7.282574 6.933647 7.070188 7.209458 40 H 6.820399 5.136511 4.617564 4.606840 4.785550 41 H 3.993798 3.820293 2.723204 3.860303 3.814277 42 H 5.520903 6.127853 5.434079 6.172877 6.060659 43 H 5.014866 5.072943 4.697425 5.095098 5.350760 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055756 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716314 1.402132 22 C 5.975486 4.403888 3.772467 2.451255 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752081 10.290042 6.760421 27 C 4.869611 7.232941 6.550392 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983443 8.548522 12.909427 9.544152 30 C 5.868156 8.211951 7.959615 12.727803 9.090935 31 C 4.526454 6.850058 6.606924 11.486449 7.762235 32 H 6.751979 7.919936 7.032504 8.868959 7.123453 33 H 5.723516 7.622178 7.212802 11.277788 8.073479 34 H 2.436186 4.184681 3.169493 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738690 2.728249 4.582033 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887107 7.130762 6.272196 9.761657 6.903004 42 H 7.638113 10.050432 9.625273 13.927484 10.614803 43 H 6.513100 8.771915 8.660999 13.621290 9.867021 44 H 3.381924 5.137861 5.005710 9.878821 6.125892 45 H 2.550381 3.917346 3.530028 8.124268 4.475606 46 H 2.764064 4.794659 4.184801 8.566125 5.079880 47 H 2.689894 4.481080 4.392495 9.426411 5.577317 48 H 3.434239 5.704172 5.400073 10.234683 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033770 9.075255 9.029448 7.920559 6.709408 27 C 8.700369 9.608569 9.363335 8.141110 7.055686 28 C 10.083182 10.991810 10.722637 9.478816 8.417626 29 C 10.843156 11.851448 11.708760 10.519760 9.377263 30 C 10.324443 11.432517 11.452549 10.358164 9.126906 31 C 8.970360 10.102090 10.183128 9.140833 7.877983 32 H 7.901990 8.349406 8.074904 7.306883 6.800040 33 H 9.095421 10.057624 10.110039 9.201435 8.145130 34 H 5.110572 6.003478 5.847816 4.729493 3.537611 35 H 6.800732 8.070151 8.398354 7.541225 6.166402 36 H 2.928708 4.249050 5.271933 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253183 9.046732 8.670194 7.395974 6.411856 42 H 11.920645 12.917983 12.746563 11.537081 10.416435 43 H 11.053942 12.214234 12.317442 11.269095 10.005229 44 H 7.092563 8.250079 8.560369 7.781447 6.545147 45 H 5.418965 6.519372 6.815958 6.094622 4.903529 46 H 6.435291 7.421498 7.300184 6.144104 4.914716 47 H 6.773066 7.928171 8.083022 7.119446 5.808721 48 H 7.826870 8.928789 8.928319 7.816190 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632353 5.619133 6.445078 7.211817 7.222880 33 H 3.133954 3.638452 4.047246 4.051564 3.593592 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995286 5.051054 4.097994 36 H 7.295012 8.309026 9.596137 10.023515 9.207200 37 H 8.337182 9.144808 10.514349 11.160468 10.517359 38 H 10.054497 10.633246 12.018595 12.848765 12.383752 39 H 8.143533 8.179325 9.463125 10.596754 10.577016 40 H 5.888145 6.118072 7.457758 8.466642 8.308294 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043476 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321165 3.652281 4.735101 5.441109 5.223926 47 H 4.005068 4.724222 5.637666 5.959450 5.405799 48 H 2.663181 3.187432 3.925587 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483077 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432177 4.992602 4.943485 0.000000 35 H 2.826886 7.117660 4.779482 3.483023 0.000000 36 H 7.847483 8.722832 8.547659 5.226739 5.203741 37 H 9.140218 8.363592 9.278203 5.640292 6.814237 38 H 11.037446 9.107734 10.902330 7.027930 8.939599 39 H 9.436740 7.355999 9.471105 5.015989 8.079454 40 H 7.118483 6.432108 7.550313 2.749111 5.623591 41 H 3.368667 5.273167 4.193617 3.168536 4.519165 42 H 3.389583 7.994748 4.818584 6.929466 6.058258 43 H 2.135477 8.013869 4.107964 6.553553 4.569802 44 H 2.800646 5.152355 2.688982 3.638212 2.564082 45 H 4.101927 4.590908 3.792124 2.551069 3.022429 46 H 4.247333 7.394409 6.229633 2.649469 3.061933 47 H 4.426932 8.580166 6.823555 3.884173 2.514479 48 H 3.065673 7.872797 5.720526 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306861 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300251 4.958166 4.303582 0.000000 40 H 4.761546 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808568 10.093135 7.332187 5.429192 42 H 11.086560 12.243681 13.920547 11.572747 9.485728 43 H 9.717748 11.163457 13.134132 11.540356 9.228546 44 H 6.028958 7.106447 9.059744 8.294969 6.099190 45 H 4.822902 5.523249 7.340164 6.664981 4.587923 46 H 5.806161 6.871094 8.446840 6.371391 4.035790 47 H 5.371787 6.958768 8.857347 7.538844 5.152519 48 H 6.700825 8.106802 9.918427 8.081791 5.696707 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491173 6.396892 6.059442 4.762528 4.399947 47 H 4.892508 6.874094 5.986096 4.910842 4.820452 48 H 3.549987 5.132955 4.547083 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918175960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000011 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 923. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3612 3365. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 923. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2251 199. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 4 cycles NFock= 4 Conv=0.94D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000329 -0.000000347 2 9 0.000000143 0.000000418 0.000000239 3 9 0.000000394 0.000001060 0.000000309 4 8 0.000000094 0.000000218 0.000000011 5 7 -0.000000040 0.000000111 0.000000600 6 7 -0.000000106 -0.000000061 0.000000528 7 7 -0.000000016 0.000000211 0.000000903 8 7 -0.000000047 -0.000000220 -0.000000248 9 7 -0.000000387 -0.000001092 -0.000000534 10 6 -0.000000126 0.000000082 0.000000850 11 6 -0.000000032 0.000000217 0.000000728 12 6 -0.000000021 0.000000066 0.000000310 13 6 0.000000084 0.000000216 0.000000080 14 6 0.000000100 0.000000124 -0.000000170 15 6 0.000000188 0.000000326 -0.000000384 16 6 -0.000000037 -0.000000083 -0.000000248 17 6 -0.000000142 -0.000000536 -0.000000417 18 6 -0.000000123 -0.000000469 -0.000000343 19 6 -0.000000237 -0.000001026 -0.000000410 20 6 -0.000000184 -0.000000592 -0.000000410 21 6 -0.000000303 -0.000000843 -0.000000462 22 6 -0.000000419 -0.000000948 -0.000000446 23 6 -0.000000288 -0.000000855 -0.000000474 24 6 -0.000000173 -0.000000580 -0.000000500 25 6 -0.000000181 -0.000000433 -0.000000400 26 6 0.000000171 0.000000487 0.000000176 27 6 0.000000248 0.000000659 0.000000202 28 6 0.000000325 0.000000906 0.000000288 29 6 0.000000365 0.000000981 0.000000361 30 6 0.000000282 0.000000819 0.000000352 31 6 0.000000190 0.000000583 0.000000244 32 1 -0.000000145 -0.000000013 0.000000882 33 1 0.000000039 0.000000374 0.000000776 34 1 0.000000004 0.000000026 -0.000000008 35 1 0.000000093 0.000000181 -0.000000113 36 1 -0.000000228 -0.000000720 -0.000000512 37 1 -0.000000328 -0.000000968 -0.000000422 38 1 -0.000000418 -0.000001191 -0.000000470 39 1 -0.000000121 -0.000000494 -0.000000429 40 1 -0.000000044 -0.000000267 -0.000000363 41 1 0.000000225 0.000000601 0.000000153 42 1 0.000000424 0.000001175 0.000000430 43 1 0.000000306 0.000000872 0.000000390 44 1 -0.000000032 0.000000080 0.000000376 45 1 -0.000000093 -0.000000148 0.000000245 46 1 0.000000200 0.000000310 -0.000000430 47 1 0.000000195 0.000000258 -0.000000565 48 1 0.000000263 0.000000508 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001191 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000017 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 1.50D-11 DEPred=-2.88D-12 R=-5.22D+00 Trust test=-5.22D+00 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-5.11588678D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 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2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.496077D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974694 6.690762 2 9 0 -2.005713 10.809887 2.800684 3 9 0 2.376883 9.376346 -0.045205 4 8 0 1.082204 8.429157 4.468247 5 7 0 1.113723 11.197465 5.094418 6 7 0 2.110727 10.925705 5.960575 7 7 0 2.709672 12.600568 4.564306 8 7 0 -0.487484 7.381427 6.489831 9 7 0 3.762025 4.214163 11.976207 10 6 0 3.041269 11.791815 5.602529 11 6 0 1.488460 12.192837 4.270741 12 6 0 -0.111225 10.433394 5.111895 13 6 0 -0.056027 9.193828 4.178893 14 6 0 -1.351086 8.339118 4.375555 15 6 0 -1.359636 7.114139 3.454090 16 6 0 -1.472871 7.892052 5.805472 17 6 0 -2.183145 7.278344 8.048181 18 6 0 -0.863338 7.033940 7.768628 19 6 0 2.979136 4.695368 11.264640 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114188 6.366098 10.060064 22 6 0 0.815957 5.792540 10.910348 23 6 0 2.015209 5.286089 10.390443 24 6 0 2.268733 5.363313 9.014988 25 6 0 1.329041 5.936205 8.173047 26 6 0 0.063084 9.648904 2.729764 27 6 0 1.179772 9.297356 1.971190 28 6 0 1.290968 9.730393 0.659123 29 6 0 0.322973 10.513904 0.051133 30 6 0 -0.795760 10.871924 0.795768 31 6 0 -0.904814 10.438425 2.106543 32 1 0 3.992240 11.844990 6.115380 33 1 0 0.847747 12.585382 3.493326 34 1 0 0.913498 7.994715 5.326202 35 1 0 -2.211899 8.970713 4.138446 36 1 0 -2.733200 7.070680 8.954776 37 1 0 -1.027592 6.774996 10.479590 38 1 0 0.624870 5.741259 11.976803 39 1 0 3.197441 4.972037 8.613621 40 1 0 1.520214 5.990320 7.107173 41 1 0 1.956273 8.687227 2.415417 42 1 0 0.444783 10.833873 -0.977526 43 1 0 -1.585663 11.482753 0.372736 44 1 0 -0.939446 11.086310 4.830999 45 1 0 -0.257530 10.108589 6.143625 46 1 0 -0.475113 6.499509 3.636289 47 1 0 -2.250842 6.507577 3.634408 48 1 0 -1.360416 7.421570 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436660 3.891313 5.597121 2.838417 0.000000 6 N 5.915075 5.190704 6.208119 3.085070 1.348369 7 N 7.622594 5.343384 5.635064 4.478677 2.190152 8 N 2.553890 5.260148 7.408846 2.765585 4.367286 9 N 9.343900 12.687024 13.156028 9.017598 10.155738 10 C 7.197942 5.855471 6.178413 4.053641 2.080111 11 C 6.593029 4.035203 5.229657 3.790691 1.345227 12 C 4.083230 3.012064 5.822690 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713296 3.808269 5.596805 2.953027 5.047944 16 C 1.735557 4.222136 7.159201 2.933438 4.256974 17 C 1.713547 6.327678 9.523569 4.980241 5.912154 18 C 2.541054 6.343758 8.777351 4.077289 5.328707 19 C 8.184603 11.570420 12.255074 7.983138 9.155800 20 C 3.980310 7.628429 9.477669 4.755231 6.038315 21 C 4.696554 8.719158 10.834366 6.079143 7.036157 22 C 6.070422 9.944961 11.632038 6.965868 7.945246 23 C 6.760362 10.211983 11.214444 6.769179 7.987798 24 C 6.292555 9.303420 9.909754 5.610714 7.123359 25 C 4.977691 7.983461 8.970630 4.472280 6.099605 26 C 5.258509 2.373359 3.623314 2.355569 3.015538 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341878 4.030660 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150463 30 C 6.916896 2.342547 3.606890 4.793846 4.714923 31 C 5.596669 1.353438 4.065411 3.682804 3.684838 32 H 7.980651 6.930663 6.830548 4.780091 3.122100 33 H 6.782821 3.431380 5.015713 4.275470 2.135545 34 H 4.110054 4.777576 5.736063 0.976366 3.217362 35 H 2.840965 2.283568 6.222892 3.354573 4.114860 36 H 2.448669 7.237662 10.603240 6.044147 6.836047 37 H 4.420603 8.729414 11.363485 6.582077 7.289962 38 H 6.768008 10.807965 12.681170 7.988264 8.796385 39 H 7.118212 9.743898 9.749180 5.797416 7.448666 40 H 4.920740 7.362489 7.959621 3.619905 5.597390 41 H 6.556614 4.511258 2.589683 2.246042 3.766726 42 H 8.865273 4.503374 2.593572 5.987103 6.119492 43 H 7.356767 2.554236 4.507039 5.763260 5.446316 44 H 4.151764 2.309873 6.139982 3.358440 2.072981 45 H 3.489191 3.837085 6.765938 2.724385 2.041279 46 H 4.206828 4.649767 5.473890 2.615517 5.169268 47 H 3.464308 4.389197 6.571546 3.936616 5.953736 48 H 4.608592 3.471785 4.877947 3.352112 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416298 0.000000 9 N 9.162936 11.241686 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927944 0.000000 11 C 2.201903 1.320524 5.654943 11.322656 2.084632 12 C 2.428929 3.599160 3.369686 10.039904 3.467600 13 C 3.296757 4.404941 2.968398 10.008630 4.285967 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731834 6.920459 3.169828 10.357014 6.772327 16 C 4.697795 6.419056 1.303868 8.888699 5.968819 17 C 6.008217 8.025154 2.305287 7.756522 7.324420 18 C 5.221107 7.349927 1.377438 6.859215 6.524977 19 C 8.228264 10.366256 6.483145 1.162239 9.078707 20 C 5.608520 7.846400 2.461030 5.390397 6.827368 21 C 6.522734 8.777593 3.730524 4.829850 7.698372 22 C 7.247487 9.497771 4.874884 3.508083 8.313620 23 C 7.172037 9.376980 5.086127 2.591339 8.142567 24 C 6.347803 8.507694 4.248051 3.509883 7.318970 25 C 5.513726 7.703433 2.867342 4.832066 6.620231 26 C 4.032518 4.368328 4.425232 11.345275 4.659874 27 C 4.408332 4.469458 5.183497 11.515522 4.782690 28 C 5.496013 5.049859 6.532816 12.830093 5.634738 29 C 6.187662 5.515364 7.205976 13.918376 6.311909 30 C 5.926702 5.429378 6.685878 13.787726 6.218838 31 C 4.917773 4.876471 5.360281 12.567064 5.442899 32 H 2.099795 2.149816 6.334946 9.624542 1.081753 33 H 3.230629 2.148021 6.151669 12.269050 3.144841 34 H 3.229007 5.002060 1.921694 8.162673 4.361391 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876779 8.915197 3.348994 7.712112 8.177480 37 H 6.891946 9.104670 4.071567 5.633663 8.093814 38 H 8.079681 10.312207 5.833896 3.489092 9.114800 39 H 6.608007 8.650396 4.888182 3.492866 7.456570 40 H 5.101119 7.181668 2.519354 5.646940 6.183438 41 H 4.195567 4.527645 4.927262 10.708769 4.579668 42 H 7.135899 6.242022 8.279488 14.920584 7.138383 43 H 6.722912 6.104808 7.446189 14.699344 6.989618 44 H 3.256577 3.959819 4.084379 10.971974 4.115712 45 H 2.511936 4.184314 2.758651 9.215209 3.742740 46 H 5.628506 6.944565 2.986743 9.629661 6.651281 47 H 6.629795 7.911760 3.467922 10.535650 7.733247 48 H 6.080012 6.931680 4.176794 11.319267 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788022 2.542723 1.564091 0.000000 15 C 5.879774 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204302 4.782151 4.813014 3.912257 4.670204 18 C 6.661861 4.379520 4.266506 3.668016 4.343729 19 C 10.360925 8.962786 8.925030 8.915561 9.256354 20 C 7.374861 5.359819 5.279502 4.930516 5.474339 21 C 8.368729 6.405254 6.525918 6.142994 6.763845 22 C 9.246645 7.484601 7.592207 7.340618 7.878808 23 C 9.242910 7.673300 7.625208 7.538688 7.927442 24 C 8.352191 6.826716 6.592812 6.594153 6.866880 25 C 7.375558 5.627586 5.337020 5.232401 5.557433 26 C 3.298167 2.514032 1.523567 2.534569 2.995633 27 C 3.710396 3.580682 2.532167 3.620004 3.662516 28 C 4.375662 4.720968 3.806714 4.767384 4.656429 29 C 4.688526 5.079993 4.350247 5.121795 5.096047 30 C 4.363246 4.392022 3.848214 4.420222 4.637412 31 C 3.672802 3.108368 2.562049 3.123245 3.615747 32 H 3.129313 4.453988 5.212207 6.623387 7.622729 33 H 1.081194 2.858399 3.576234 4.862504 5.899880 34 H 4.366785 2.653892 1.922023 2.480058 3.073656 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123982 5.740238 5.872314 4.948580 5.669754 37 H 8.615876 6.560164 6.818612 6.309547 7.041514 38 H 10.087221 8.347749 8.555188 8.272378 8.857747 39 H 8.597742 7.282567 6.933641 7.070186 7.209459 40 H 6.820379 5.136501 4.617556 4.606838 4.785553 41 H 3.993792 3.820293 2.723204 3.860303 3.814276 42 H 5.520902 6.127853 5.434079 6.172877 6.060658 43 H 5.014868 5.072943 4.697425 5.095098 5.350760 44 H 2.726356 1.091399 2.187958 2.814949 4.224995 45 H 3.301554 1.091499 2.176594 2.730012 4.173125 46 H 6.055752 4.217260 2.780181 2.167488 1.092404 47 H 6.834433 4.708818 3.511356 2.171037 1.093014 48 H 5.861766 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550393 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868156 8.211952 7.959615 12.727803 9.090935 31 C 4.526454 6.850059 6.606925 11.486449 7.762236 32 H 6.751977 7.919933 7.032501 8.868954 7.123449 33 H 5.723516 7.622182 7.212803 11.277786 8.073479 34 H 2.436185 4.184681 3.169492 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738688 2.728250 4.582033 2.162193 38 H 6.863800 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631995 2.674342 3.407062 40 H 3.777509 4.032291 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761656 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513101 8.771916 8.661000 13.621291 9.867022 44 H 3.381926 5.137864 5.005713 9.878824 6.125895 45 H 2.550380 3.917348 3.530030 8.124270 4.475608 46 H 2.764064 4.794658 4.184801 8.566125 5.079880 47 H 2.689893 4.481078 4.392493 9.426410 5.577316 48 H 3.434239 5.704171 5.400073 10.234683 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033774 9.075259 9.029449 7.920556 6.709404 27 C 8.700373 9.608572 9.363335 8.141107 7.055682 28 C 10.083185 10.991812 10.722637 9.478812 8.417622 29 C 10.843160 11.851451 11.708760 10.519756 9.377259 30 C 10.324446 11.432520 11.452550 10.358161 9.126903 31 C 8.970364 10.102094 10.183129 9.140830 7.877980 32 H 7.901995 8.349410 8.074899 7.306869 6.800027 33 H 9.095430 10.057631 10.110038 9.201425 8.145120 34 H 5.110575 6.003480 5.847816 4.729490 3.537607 35 H 6.800733 8.070152 8.398355 7.541224 6.166401 36 H 2.928707 4.249049 5.271934 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253186 9.046734 8.670194 7.395970 6.411852 42 H 11.920648 12.917986 12.746563 11.537077 10.416432 43 H 11.053946 12.214237 12.317442 11.269092 10.005226 44 H 7.092571 8.250087 8.560372 7.781444 6.545143 45 H 5.418974 6.519380 6.815960 6.094618 4.903524 46 H 6.435289 7.421496 7.300184 6.144106 4.914718 47 H 6.773061 7.928167 8.083021 7.119448 5.808723 48 H 7.826869 8.928788 8.928319 7.816191 6.534861 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632357 5.619139 6.445085 7.211824 7.222885 33 H 3.133947 3.638441 4.047236 4.051556 3.593588 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995286 5.051054 4.097994 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337189 9.144814 10.514355 11.160474 10.517366 38 H 10.054502 10.633251 12.018600 12.848770 12.383758 39 H 8.143528 8.179319 9.463119 10.596748 10.577011 40 H 5.888138 6.118064 7.457751 8.466635 8.308287 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005068 4.724222 5.637666 5.959449 5.405799 48 H 2.663181 3.187432 3.925587 4.235474 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483081 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432177 4.992601 4.943479 0.000000 35 H 2.826885 7.117659 4.779482 3.483023 0.000000 36 H 7.847484 8.722829 8.547664 5.226739 5.203741 37 H 9.140225 8.363605 9.278220 5.640297 6.814240 38 H 11.037451 9.107743 10.902342 7.027934 8.939601 39 H 9.436735 7.355977 9.471088 5.015984 8.079453 40 H 7.118477 6.432086 7.550295 2.749102 5.623589 41 H 3.368667 5.273173 4.193606 3.168537 4.519165 42 H 3.389583 7.994756 4.818577 6.929466 6.058258 43 H 2.135477 8.013874 4.107963 6.553553 4.569802 44 H 2.800646 5.152354 2.688986 3.638212 2.564082 45 H 4.101927 4.590907 3.792126 2.551069 3.022427 46 H 4.247332 7.394410 6.229626 2.649469 3.061933 47 H 4.426932 8.580167 6.823552 3.884172 2.514479 48 H 3.065672 7.872800 5.720521 3.745643 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306856 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300253 4.958166 4.303582 0.000000 40 H 4.761549 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808574 10.093139 7.332180 5.429183 42 H 11.086560 12.243687 13.920552 11.572741 9.485722 43 H 9.717749 11.163464 13.134138 11.540351 9.228540 44 H 6.028961 7.106460 9.059755 8.294962 6.099181 45 H 4.822905 5.523263 7.340175 6.664974 4.587913 46 H 5.806160 6.871091 8.446838 6.371393 4.035795 47 H 5.371784 6.958762 8.857342 7.538848 5.152525 48 H 6.700824 8.106800 9.918426 8.081793 5.696710 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522264 0.000000 45 H 4.562973 7.192362 6.079097 1.773114 0.000000 46 H 3.491172 6.396891 6.059441 4.762528 4.399947 47 H 4.892508 6.874094 5.986096 4.910843 4.820451 48 H 3.549987 5.132955 4.547082 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918185529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000008 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2221. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2393 2215. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2221. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2436 618. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 2 cycles NFock= 2 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 -0.000000148 -0.000000296 -0.000000357 2 9 0.000000135 0.000000420 0.000000232 3 9 0.000000420 0.000001054 0.000000292 4 8 0.000000039 0.000000181 0.000000088 5 7 0.000000054 -0.000000016 0.000000659 6 7 -0.000000216 0.000000064 0.000000425 7 7 0.000000102 0.000000342 0.000000941 8 7 -0.000000158 -0.000000162 -0.000000311 9 7 -0.000000372 -0.000001085 -0.000000522 10 6 -0.000000109 -0.000000063 0.000000843 11 6 -0.000000191 0.000000160 0.000000793 12 6 0.000000025 0.000000098 0.000000331 13 6 0.000000046 0.000000259 0.000000064 14 6 0.000000065 0.000000177 -0.000000150 15 6 0.000000201 0.000000314 -0.000000385 16 6 0.000000179 -0.000000203 -0.000000203 17 6 -0.000000171 -0.000000560 -0.000000375 18 6 -0.000000086 -0.000000433 -0.000000464 19 6 -0.000000327 -0.000001001 -0.000000491 20 6 -0.000000182 -0.000000608 -0.000000342 21 6 -0.000000289 -0.000000839 -0.000000466 22 6 -0.000000377 -0.000000956 -0.000000444 23 6 -0.000000276 -0.000000853 -0.000000432 24 6 -0.000000179 -0.000000592 -0.000000491 25 6 -0.000000166 -0.000000459 -0.000000413 26 6 0.000000202 0.000000487 0.000000169 27 6 0.000000186 0.000000674 0.000000249 28 6 0.000000329 0.000000888 0.000000330 29 6 0.000000353 0.000000994 0.000000340 30 6 0.000000267 0.000000822 0.000000361 31 6 0.000000264 0.000000530 0.000000288 32 1 -0.000000128 -0.000000004 0.000000875 33 1 0.000000025 0.000000405 0.000000744 34 1 0.000000058 0.000000054 -0.000000104 35 1 0.000000086 0.000000152 -0.000000112 36 1 -0.000000224 -0.000000724 -0.000000488 37 1 -0.000000318 -0.000000946 -0.000000420 38 1 -0.000000407 -0.000001174 -0.000000475 39 1 -0.000000132 -0.000000509 -0.000000425 40 1 -0.000000059 -0.000000274 -0.000000351 41 1 0.000000229 0.000000604 0.000000141 42 1 0.000000428 0.000001179 0.000000417 43 1 0.000000298 0.000000878 0.000000388 44 1 -0.000000009 0.000000065 0.000000368 45 1 -0.000000103 -0.000000121 0.000000208 46 1 0.000000181 0.000000313 -0.000000434 47 1 0.000000196 0.000000259 -0.000000566 48 1 0.000000263 0.000000503 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001179 RMS 0.000000452 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 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -1.36D-11 DEPred=-1.50D-12 R= 9.12D+00 Trust test= 9.12D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-8.29100051D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 -0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14049 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 -0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 -0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 -0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 -0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57247 0.00000 0.00000 0.00000 0.00000 -1.57246 D15 2.56492 0.00000 0.00000 0.00001 0.00001 2.56493 D16 0.52385 0.00000 0.00000 0.00001 0.00001 0.52385 D17 1.52623 0.00000 0.00000 0.00001 0.00001 1.52624 D18 -0.61957 0.00000 0.00000 0.00001 0.00001 -0.61956 D19 -2.66064 0.00000 0.00000 0.00001 0.00001 -2.66063 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 0.00000 0.00000 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0.00000 0.00000 3.14116 D85 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 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=-2.009717D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974690 6.690760 2 9 0 -2.005713 10.809886 2.800685 3 9 0 2.376885 9.376351 -0.045204 4 8 0 1.082203 8.429155 4.468245 5 7 0 1.113722 11.197463 5.094420 6 7 0 2.110728 10.925699 5.960573 7 7 0 2.709667 12.600571 4.564313 8 7 0 -0.487484 7.381424 6.489829 9 7 0 3.762025 4.214168 11.976209 10 6 0 3.041268 11.791812 5.602529 11 6 0 1.488455 12.192841 4.270749 12 6 0 -0.111226 10.433391 5.111896 13 6 0 -0.056027 9.193826 4.178892 14 6 0 -1.351086 8.339116 4.375553 15 6 0 -1.359635 7.114137 3.454087 16 6 0 -1.472871 7.892048 5.805470 17 6 0 -2.183145 7.278342 8.048179 18 6 0 -0.863338 7.033938 7.768626 19 6 0 2.979137 4.695372 11.264641 20 6 0 0.124100 6.441114 8.680365 21 6 0 -0.114182 6.366111 10.060064 22 6 0 0.815962 5.792554 10.910350 23 6 0 2.015209 5.286092 10.390444 24 6 0 2.268728 5.363303 9.014987 25 6 0 1.329036 5.936193 8.173045 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179773 9.297358 1.971190 28 6 0 1.290970 9.730396 0.659124 29 6 0 0.322974 10.513907 0.051134 30 6 0 -0.795759 10.871926 0.795769 31 6 0 -0.904814 10.438426 2.106543 32 1 0 3.992241 11.844985 6.115378 33 1 0 0.847739 12.585390 3.493337 34 1 0 0.913499 7.994712 5.326201 35 1 0 -2.211899 8.970710 4.138444 36 1 0 -2.733200 7.070677 8.954774 37 1 0 -1.027582 6.775019 10.479591 38 1 0 0.624880 5.741284 11.976805 39 1 0 3.197432 4.972017 8.613619 40 1 0 1.520205 5.990298 7.107170 41 1 0 1.956274 8.687229 2.415417 42 1 0 0.444785 10.833878 -0.977524 43 1 0 -1.585663 11.482755 0.372738 44 1 0 -0.939447 11.086307 4.831000 45 1 0 -0.257531 10.108586 6.143625 46 1 0 -0.475113 6.499507 3.636286 47 1 0 -2.250841 6.507576 3.634404 48 1 0 -1.360414 7.421570 2.405469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436659 3.891312 5.597120 2.838418 0.000000 6 N 5.915076 5.190703 6.208113 3.085067 1.348369 7 N 7.622593 5.343384 5.635067 4.478681 2.190152 8 N 2.553890 5.260148 7.408846 2.765585 4.367285 9 N 9.343900 12.687023 13.156029 9.017598 10.155734 10 C 7.197942 5.855470 6.178409 4.053640 2.080111 11 C 6.593028 4.035203 5.229662 3.790696 1.345227 12 C 4.083229 3.012064 5.822689 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713297 3.808269 5.596806 2.953026 5.047944 16 C 1.735558 4.222136 7.159201 2.933438 4.256973 17 C 1.713547 6.327676 9.523569 4.980241 5.912152 18 C 2.541054 6.343757 8.777351 4.077288 5.328704 19 C 8.184603 11.570418 12.255075 7.983138 9.155795 20 C 3.980310 7.628428 9.477669 4.755231 6.038311 21 C 4.696554 8.719152 10.834362 6.079139 7.036145 22 C 6.070422 9.944956 11.632035 6.965864 7.945234 23 C 6.760362 10.211981 11.214445 6.769179 7.987794 24 C 6.292555 9.303422 9.909758 5.610718 7.123364 25 C 4.977691 7.983463 8.970634 4.472284 6.099611 26 C 5.258509 2.373359 3.623314 2.355569 3.015538 27 C 6.417900 3.622585 2.346308 2.645483 3.656408 28 C 7.586999 4.076726 1.341879 4.030659 4.674991 29 C 7.831496 3.615303 2.349865 4.943025 5.150462 30 C 6.916895 2.342547 3.606890 4.793846 4.714922 31 C 5.596668 1.353438 4.065411 3.682803 3.684838 32 H 7.980651 6.930662 6.830541 4.780090 3.122100 33 H 6.782819 3.431380 5.015724 4.275477 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217362 35 H 2.840965 2.283568 6.222893 3.354573 4.114860 36 H 2.448669 7.237661 10.603240 6.044147 6.836045 37 H 4.420603 8.729404 11.363478 6.582070 7.289943 38 H 6.768008 10.807957 12.681165 7.988259 8.796368 39 H 7.118211 9.743903 9.749188 5.797423 7.448677 40 H 4.920739 7.362495 7.959629 3.619916 5.597406 41 H 6.556614 4.511258 2.589683 2.246042 3.766726 42 H 8.865273 4.503374 2.593573 5.987103 6.119491 43 H 7.356766 2.554236 4.507039 5.763260 5.446315 44 H 4.151764 2.309873 6.139981 3.358440 2.072980 45 H 3.489190 3.837084 6.765938 2.724385 2.041279 46 H 4.206828 4.649767 5.473892 2.615517 5.169268 47 H 3.464309 4.389197 6.571547 3.936616 5.953736 48 H 4.608593 3.471785 4.877947 3.352111 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416299 0.000000 9 N 9.162931 11.241682 7.628251 0.000000 10 C 1.320702 1.357182 5.717597 9.927939 0.000000 11 C 2.201903 1.320524 5.654943 11.322652 2.084632 12 C 2.428929 3.599160 3.369684 10.039900 3.467600 13 C 3.296755 4.404943 2.968398 10.008629 4.285967 14 C 4.602918 5.889426 2.476519 10.046346 5.720083 15 C 5.731832 6.920461 3.169829 10.357016 6.772326 16 C 4.697795 6.419057 1.303868 8.888698 5.968819 17 C 6.008216 8.025152 2.305287 7.756521 7.324419 18 C 5.221105 7.349925 1.377438 6.859215 6.524975 19 C 8.228259 10.366253 6.483145 1.162239 9.078703 20 C 5.608517 7.846397 2.461030 5.390397 6.827365 21 C 6.522722 8.777580 3.730523 4.829850 7.698358 22 C 7.247475 9.497758 4.874884 3.508083 8.313606 23 C 7.172032 9.376976 5.086127 2.591339 8.142562 24 C 6.347808 8.507702 4.248052 3.509883 7.318977 25 C 5.513732 7.703443 2.867343 4.832066 6.620239 26 C 4.032514 4.368330 4.425231 11.345274 4.659872 27 C 4.408327 4.469461 5.183497 11.515521 4.782686 28 C 5.496008 5.049862 6.532816 12.830093 5.634734 29 C 6.187657 5.515365 7.205976 13.918376 6.311905 30 C 5.926699 5.429378 6.685877 13.787725 6.218835 31 C 4.917771 4.876472 5.360281 12.567062 5.442897 32 H 2.099795 2.149816 6.334945 9.624537 1.081753 33 H 3.230629 2.148021 6.151670 12.269047 3.144841 34 H 3.229004 5.002063 1.921694 8.162672 4.361390 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876778 8.915194 3.348994 7.712111 8.177478 37 H 6.891927 9.104648 4.071564 5.633663 8.093793 38 H 8.079663 10.312188 5.833895 3.489092 9.114781 39 H 6.608018 8.650413 4.888183 3.492866 7.456585 40 H 5.101135 7.181689 2.519357 5.646940 6.183457 41 H 4.195561 4.527649 4.927262 10.708770 4.579665 42 H 7.135894 6.242023 8.279488 14.920584 7.138380 43 H 6.722910 6.104807 7.446188 14.699342 6.989615 44 H 3.256577 3.959817 4.084377 10.971970 4.115712 45 H 2.511938 4.184314 2.758649 9.215206 3.742741 46 H 5.628503 6.944569 2.986743 9.629663 6.651281 47 H 6.629793 7.911761 3.467923 10.535653 7.733246 48 H 6.080009 6.931682 4.176794 11.319269 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374603 1.552438 0.000000 14 C 4.788023 2.542724 1.564091 0.000000 15 C 5.879778 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204299 4.782149 4.813013 3.912257 4.670205 18 C 6.661859 4.379518 4.266504 3.668016 4.343730 19 C 10.360922 8.962783 8.925029 8.915562 9.256356 20 C 7.374858 5.359815 5.279500 4.930516 5.474341 21 C 8.368715 6.405244 6.525913 6.142992 6.763847 22 C 9.246633 7.484592 7.592203 7.340616 7.878811 23 C 9.242906 7.673297 7.625207 7.538688 7.927444 24 C 8.352198 6.826719 6.592815 6.594154 6.866880 25 C 7.375566 5.627591 5.337024 5.232403 5.557433 26 C 3.298170 2.514032 1.523566 2.534569 2.995633 27 C 3.710401 3.580682 2.532167 3.620004 3.662517 28 C 4.375667 4.720967 3.806714 4.767385 4.656430 29 C 4.688530 5.079993 4.350247 5.121796 5.096048 30 C 4.363248 4.392022 3.848214 4.420222 4.637412 31 C 3.672804 3.108368 2.562049 3.123245 3.615748 32 H 3.129314 4.453988 5.212206 6.623386 7.622727 33 H 1.081194 2.858399 3.576238 4.862507 5.899885 34 H 4.366788 2.653892 1.922023 2.480058 3.073656 35 H 4.908386 2.738590 2.167764 1.093678 2.154428 36 H 8.123979 5.740236 5.872314 4.948580 5.669755 37 H 8.615855 6.560148 6.818603 6.309543 7.041517 38 H 10.087203 8.347736 8.555181 8.272377 8.857751 39 H 8.597757 7.282574 6.933648 7.070189 7.209459 40 H 6.820398 5.136512 4.617565 4.606841 4.785552 41 H 3.993798 3.820293 2.723204 3.860304 3.814277 42 H 5.520905 6.127853 5.434079 6.172878 6.060659 43 H 5.014869 5.072943 4.697424 5.095098 5.350760 44 H 2.726354 1.091399 2.187957 2.814949 4.224995 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055756 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861770 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752081 10.290042 6.760420 27 C 4.869611 7.232941 6.550392 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983443 8.548521 12.909427 9.544151 30 C 5.868156 8.211951 7.959615 12.727802 9.090934 31 C 4.526454 6.850058 6.606924 11.486448 7.762235 32 H 6.751977 7.919933 7.032500 8.868949 7.123446 33 H 5.723517 7.622178 7.212801 11.277783 8.073477 34 H 2.436186 4.184681 3.169492 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826328 2.738690 2.728249 4.582034 2.162193 38 H 6.863798 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761657 6.903004 42 H 7.638113 10.050432 9.625273 13.927484 10.614803 43 H 6.513101 8.771915 8.660999 13.621290 9.867021 44 H 3.381926 5.137862 5.005710 9.878820 6.125892 45 H 2.550380 3.917345 3.530027 8.124266 4.475604 46 H 2.764064 4.794659 4.184802 8.566127 5.079881 47 H 2.689894 4.481080 4.392496 9.426414 5.577319 48 H 3.434239 5.704172 5.400074 10.234685 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033769 9.075254 9.029448 7.920559 6.709408 27 C 8.700368 9.608568 9.363335 8.141111 7.055686 28 C 10.083181 10.991809 10.722637 9.478816 8.417626 29 C 10.843155 11.851447 11.708759 10.519760 9.377263 30 C 10.324441 11.432516 11.452549 10.358164 9.126906 31 C 8.970359 10.102089 10.183127 9.140833 7.877983 32 H 7.901982 8.349397 8.074895 7.306876 6.800035 33 H 9.095417 10.057619 10.110035 9.201433 8.145129 34 H 5.110571 6.003477 5.847816 4.729493 3.537611 35 H 6.800731 8.070150 8.398354 7.541225 6.166402 36 H 2.928708 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253182 9.046731 8.670194 7.395974 6.411856 42 H 11.920644 12.917982 12.746563 11.537081 10.416436 43 H 11.053941 12.214232 12.317441 11.269095 10.005229 44 H 7.092561 8.250077 8.560368 7.781446 6.545147 45 H 5.418963 6.519370 6.815956 6.094621 4.903529 46 H 6.435292 7.421500 7.300186 6.144106 4.914718 47 H 6.773067 7.928173 8.083025 7.119448 5.808723 48 H 7.826871 8.928790 8.928321 7.816192 6.534861 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632354 5.619134 6.445080 7.211819 7.222882 33 H 3.133955 3.638452 4.047247 4.051566 3.593594 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038209 4.995286 5.051054 4.097994 36 H 7.295013 8.309026 9.596137 10.023515 9.207200 37 H 8.337180 9.144807 10.514347 11.160466 10.517357 38 H 10.054495 10.633245 12.018594 12.848763 12.383751 39 H 8.143534 8.179326 9.463126 10.596755 10.577017 40 H 5.888147 6.118073 7.457759 8.466643 8.308295 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921158 4.976793 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321165 3.652281 4.735101 5.441109 5.223926 47 H 4.005068 4.724222 5.637667 5.959450 5.405799 48 H 2.663181 3.187432 3.925587 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483078 0.000000 33 H 3.099047 4.160671 0.000000 34 H 4.432177 4.992599 4.943484 0.000000 35 H 2.826886 7.117659 4.779483 3.483023 0.000000 36 H 7.847483 8.722829 8.547659 5.226739 5.203740 37 H 9.140216 8.363584 9.278199 5.640291 6.814236 38 H 11.037444 9.107723 10.902325 7.027929 8.939598 39 H 9.436741 7.355992 9.471103 5.015990 8.079455 40 H 7.118484 6.432104 7.550313 2.749112 5.623592 41 H 3.368667 5.273167 4.193617 3.168536 4.519165 42 H 3.389583 7.994751 4.818586 6.929466 6.058259 43 H 2.135477 8.013871 4.107967 6.553553 4.569802 44 H 2.800645 5.152355 2.688982 3.638212 2.564083 45 H 4.101926 4.590908 3.792124 2.551069 3.022428 46 H 4.247333 7.394408 6.229634 2.649470 3.061933 47 H 4.426932 8.580165 6.823556 3.884173 2.514479 48 H 3.065672 7.872797 5.720527 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306862 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761545 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808567 10.093134 7.332188 5.429193 42 H 11.086560 12.243679 13.920546 11.572748 9.485730 43 H 9.717748 11.163455 13.134130 11.540357 9.228547 44 H 6.028959 7.106444 9.059742 8.294969 6.099192 45 H 4.822902 5.523246 7.340161 6.664981 4.587925 46 H 5.806161 6.871095 8.446842 6.371393 4.035792 47 H 5.371787 6.958770 8.857349 7.538846 5.152521 48 H 6.700825 8.106802 9.918428 8.081793 5.696709 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976518 4.522264 0.000000 45 H 4.562973 7.192362 6.079097 1.773114 0.000000 46 H 3.491173 6.396892 6.059442 4.762528 4.399947 47 H 4.892508 6.874094 5.986096 4.910843 4.820451 48 H 3.549988 5.132956 4.547083 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918955983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000012 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1530. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1332 708. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000010 -0.000000344 -0.000000333 2 9 0.000000127 0.000000423 0.000000252 3 9 0.000000365 0.000001065 0.000000332 4 8 0.000000124 0.000000223 -0.000000024 5 7 -0.000000141 0.000000163 0.000000474 6 7 0.000000003 -0.000000144 0.000000716 7 7 -0.000000178 0.000000088 0.000000938 8 7 0.000000056 -0.000000252 -0.000000248 9 7 -0.000000387 -0.000001091 -0.000000534 10 6 -0.000000098 0.000000194 0.000000734 11 6 0.000000168 0.000000362 0.000000685 12 6 -0.000000073 0.000000010 0.000000294 13 6 0.000000109 0.000000172 0.000000126 14 6 0.000000103 0.000000109 -0.000000175 15 6 0.000000184 0.000000332 -0.000000384 16 6 -0.000000172 -0.000000008 -0.000000310 17 6 -0.000000165 -0.000000513 -0.000000460 18 6 -0.000000199 -0.000000474 -0.000000250 19 6 -0.000000342 -0.000000964 -0.000000504 20 6 -0.000000183 -0.000000585 -0.000000434 21 6 -0.000000278 -0.000000866 -0.000000382 22 6 -0.000000304 -0.000001003 -0.000000486 23 6 -0.000000292 -0.000000849 -0.000000490 24 6 -0.000000181 -0.000000591 -0.000000362 25 6 -0.000000098 -0.000000478 -0.000000369 26 6 0.000000157 0.000000493 0.000000211 27 6 0.000000316 0.000000640 0.000000148 28 6 0.000000325 0.000000921 0.000000249 29 6 0.000000365 0.000000973 0.000000386 30 6 0.000000312 0.000000816 0.000000318 31 6 0.000000134 0.000000631 0.000000200 32 1 -0.000000172 -0.000000030 0.000000887 33 1 0.000000047 0.000000339 0.000000810 34 1 -0.000000013 0.000000023 0.000000012 35 1 0.000000089 0.000000188 -0.000000112 36 1 -0.000000222 -0.000000726 -0.000000516 37 1 -0.000000351 -0.000000964 -0.000000421 38 1 -0.000000427 -0.000001193 -0.000000498 39 1 -0.000000147 -0.000000474 -0.000000427 40 1 -0.000000041 -0.000000254 -0.000000401 41 1 0.000000228 0.000000594 0.000000166 42 1 0.000000421 0.000001169 0.000000447 43 1 0.000000312 0.000000865 0.000000400 44 1 -0.000000046 0.000000094 0.000000367 45 1 -0.000000099 -0.000000163 0.000000293 46 1 0.000000215 0.000000303 -0.000000426 47 1 0.000000195 0.000000263 -0.000000561 48 1 0.000000264 0.000000515 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001193 RMS 0.000000452 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 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= 7.73D-12 DEPred=-2.01D-12 R=-3.85D+00 Trust test=-3.85D+00 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.58814126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.240220D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974695 6.690763 2 9 0 -2.005713 10.809887 2.800683 3 9 0 2.376882 9.376343 -0.045205 4 8 0 1.082203 8.429158 4.468247 5 7 0 1.113724 11.197466 5.094417 6 7 0 2.110726 10.925707 5.960576 7 7 0 2.709674 12.600566 4.564304 8 7 0 -0.487485 7.381428 6.489832 9 7 0 3.762025 4.214161 11.976205 10 6 0 3.041269 11.791816 5.602529 11 6 0 1.488462 12.192835 4.270739 12 6 0 -0.111225 10.433396 5.111895 13 6 0 -0.056027 9.193829 4.178893 14 6 0 -1.351086 8.339120 4.375555 15 6 0 -1.359637 7.114139 3.454092 16 6 0 -1.472871 7.892054 5.805473 17 6 0 -2.183145 7.278346 8.048182 18 6 0 -0.863338 7.033941 7.768629 19 6 0 2.979137 4.695367 11.264639 20 6 0 0.124100 6.441115 8.680367 21 6 0 -0.114190 6.366092 10.060064 22 6 0 0.815954 5.792533 10.910348 23 6 0 2.015209 5.286088 10.390443 24 6 0 2.268736 5.363319 9.014989 25 6 0 1.329043 5.936211 8.173048 26 6 0 0.063084 9.648904 2.729764 27 6 0 1.179771 9.297355 1.971190 28 6 0 1.290968 9.730391 0.659123 29 6 0 0.322972 10.513902 0.051132 30 6 0 -0.795760 10.871923 0.795767 31 6 0 -0.904814 10.438425 2.106542 32 1 0 3.992239 11.844991 6.115382 33 1 0 0.847751 12.585379 3.493321 34 1 0 0.913498 7.994716 5.326203 35 1 0 -2.211899 8.970714 4.138447 36 1 0 -2.733200 7.070681 8.954777 37 1 0 -1.027597 6.774985 10.479590 38 1 0 0.624865 5.741247 11.976801 39 1 0 3.197445 4.972047 8.613621 40 1 0 1.520219 5.990330 7.107175 41 1 0 1.956273 8.687227 2.415417 42 1 0 0.444782 10.833870 -0.977527 43 1 0 -1.585664 11.482752 0.372735 44 1 0 -0.939446 11.086311 4.830998 45 1 0 -0.257530 10.108591 6.143625 46 1 0 -0.475114 6.499510 3.636291 47 1 0 -2.250842 6.507578 3.634410 48 1 0 -1.360417 7.421571 2.405473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907968 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436660 3.891313 5.597122 2.838417 0.000000 6 N 5.915075 5.190704 6.208122 3.085071 1.348369 7 N 7.622595 5.343385 5.635063 4.478675 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367286 9 N 9.343900 12.687026 13.156028 9.017598 10.155740 10 C 7.197942 5.855472 6.178416 4.053641 2.080111 11 C 6.593030 4.035204 5.229655 3.790689 1.345227 12 C 4.083231 3.012064 5.822690 2.419819 1.443817 13 C 4.030934 2.883121 4.878049 1.401433 2.494205 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713296 3.808269 5.596804 2.953027 5.047943 16 C 1.735557 4.222136 7.159201 2.933438 4.256973 17 C 1.713547 6.327678 9.523569 4.980241 5.912155 18 C 2.541054 6.343759 8.777351 4.077289 5.328708 19 C 8.184604 11.570421 12.255074 7.983138 9.155801 20 C 3.980310 7.628430 9.477668 4.755232 6.038316 21 C 4.696554 8.719162 10.834367 6.079146 7.036163 22 C 6.070422 9.944964 11.632039 6.965870 7.945251 23 C 6.760362 10.211984 11.214444 6.769179 7.987800 24 C 6.292556 9.303419 9.909751 5.610712 7.123356 25 C 4.977691 7.983460 8.970628 4.472277 6.099601 26 C 5.258509 2.373359 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341878 4.030660 4.674993 29 C 7.831496 3.615303 2.349865 4.943025 5.150463 30 C 6.916896 2.342547 3.606890 4.793846 4.714923 31 C 5.596669 1.353438 4.065411 3.682804 3.684839 32 H 7.980650 6.930664 6.830551 4.780092 3.122100 33 H 6.782823 3.431381 5.015707 4.275467 2.135545 34 H 4.110054 4.777576 5.736063 0.976366 3.217362 35 H 2.840965 2.283568 6.222893 3.354573 4.114860 36 H 2.448668 7.237663 10.603240 6.044147 6.836048 37 H 4.420603 8.729419 11.363488 6.582081 7.289971 38 H 6.768008 10.807969 12.681172 7.988267 8.796392 39 H 7.118212 9.743895 9.749176 5.797413 7.448660 40 H 4.920740 7.362486 7.959616 3.619900 5.597382 41 H 6.556614 4.511258 2.589683 2.246042 3.766726 42 H 8.865273 4.503374 2.593572 5.987103 6.119493 43 H 7.356767 2.554236 4.507039 5.763261 5.446317 44 H 4.151765 2.309873 6.139982 3.358440 2.072981 45 H 3.489191 3.837085 6.765939 2.724385 2.041279 46 H 4.206828 4.649766 5.473889 2.615517 5.169267 47 H 3.464307 4.389197 6.571546 3.936616 5.953736 48 H 4.608592 3.471784 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416298 0.000000 9 N 9.162938 11.241686 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927945 0.000000 11 C 2.201903 1.320524 5.654943 11.322657 2.084632 12 C 2.428929 3.599160 3.369686 10.039906 3.467600 13 C 3.296758 4.404941 2.968398 10.008631 4.285968 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731835 6.920458 3.169828 10.357013 6.772327 16 C 4.697795 6.419056 1.303868 8.888699 5.968818 17 C 6.008217 8.025155 2.305287 7.756522 7.324420 18 C 5.221107 7.349928 1.377438 6.859216 6.524977 19 C 8.228266 10.366257 6.483145 1.162239 9.078708 20 C 5.608521 7.846401 2.461030 5.390397 6.827368 21 C 6.522740 8.777599 3.730524 4.829850 7.698377 22 C 7.247493 9.497777 4.874885 3.508083 8.313625 23 C 7.172039 9.376980 5.086128 2.591339 8.142567 24 C 6.347800 8.507689 4.248050 3.509883 7.318966 25 C 5.513722 7.703428 2.867341 4.832066 6.620226 26 C 4.032519 4.368328 4.425232 11.345275 4.659875 27 C 4.408335 4.469457 5.183497 11.515521 4.782691 28 C 5.496016 5.049859 6.532816 12.830092 5.634740 29 C 6.187664 5.515364 7.205976 13.918376 6.311911 30 C 5.926704 5.429379 6.685878 13.787727 6.218839 31 C 4.917775 4.876472 5.360282 12.567064 5.442901 32 H 2.099795 2.149816 6.334945 9.624543 1.081753 33 H 3.230629 2.148021 6.151669 12.269051 3.144841 34 H 3.229008 5.002059 1.921693 8.162673 4.361391 35 H 5.082051 6.130177 3.320910 10.942716 6.139864 36 H 6.876779 8.915198 3.348994 7.712113 8.177480 37 H 6.891955 9.104680 4.071568 5.633662 8.093824 38 H 8.079689 10.312216 5.833897 3.489092 9.114809 39 H 6.608001 8.650387 4.888181 3.492866 7.456562 40 H 5.101110 7.181658 2.519353 5.646940 6.183428 41 H 4.195569 4.527643 4.927262 10.708769 4.579670 42 H 7.135901 6.242022 8.279488 14.920584 7.138385 43 H 6.722914 6.104809 7.446189 14.699344 6.989619 44 H 3.256576 3.959819 4.084379 10.971976 4.115712 45 H 2.511936 4.184315 2.758651 9.215212 3.742740 46 H 5.628507 6.944564 2.986742 9.629660 6.651281 47 H 6.629796 7.911759 3.467921 10.535648 7.733247 48 H 6.080013 6.931680 4.176794 11.319267 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374600 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782152 4.813014 3.912257 4.670203 18 C 6.661862 4.379521 4.266506 3.668016 4.343729 19 C 10.360926 8.962788 8.925031 8.915561 9.256353 20 C 7.374862 5.359820 5.279502 4.930516 5.474339 21 C 8.368735 6.405259 6.525921 6.142995 6.763843 22 C 9.246651 7.484606 7.592210 7.340618 7.878807 23 C 9.242911 7.673302 7.625209 7.538688 7.927441 24 C 8.352187 6.826715 6.592810 6.594152 6.866879 25 C 7.375553 5.627584 5.337019 5.232400 5.557433 26 C 3.298165 2.514032 1.523567 2.534569 2.995633 27 C 3.710394 3.580683 2.532167 3.620004 3.662516 28 C 4.375660 4.720968 3.806714 4.767384 4.656429 29 C 4.688525 5.079993 4.350247 5.121795 5.096047 30 C 4.363246 4.392022 3.848214 4.420222 4.637412 31 C 3.672802 3.108368 2.562050 3.123245 3.615747 32 H 3.129313 4.453988 5.212208 6.623387 7.622729 33 H 1.081194 2.858399 3.576232 4.862503 5.899878 34 H 4.366783 2.653892 1.922022 2.480057 3.073655 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123984 5.740239 5.872315 4.948580 5.669753 37 H 8.615886 6.560172 6.818617 6.309548 7.041513 38 H 10.087229 8.347756 8.555192 8.272379 8.857746 39 H 8.597735 7.282563 6.933639 7.070185 7.209459 40 H 6.820370 5.136495 4.617552 4.606837 4.785554 41 H 3.993790 3.820294 2.723204 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060658 43 H 5.014868 5.072944 4.697425 5.095098 5.350759 44 H 2.726357 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176594 2.730012 4.173125 46 H 6.055750 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760422 27 C 4.869611 7.232941 6.550393 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868156 8.211953 7.959616 12.727804 9.090936 31 C 4.526454 6.850060 6.606925 11.486450 7.762237 32 H 6.751977 7.919933 7.032501 8.868955 7.123449 33 H 5.723516 7.622184 7.212804 11.277787 8.073480 34 H 2.436185 4.184681 3.169492 7.100535 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761656 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513101 8.771916 8.661001 13.621291 9.867023 44 H 3.381926 5.137866 5.005714 9.878826 6.125897 45 H 2.550380 3.917349 3.530031 8.124272 4.475610 46 H 2.764064 4.794658 4.184801 8.566124 5.079879 47 H 2.689893 4.481077 4.392492 9.426409 5.577315 48 H 3.434239 5.704170 5.400073 10.234683 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033777 9.075261 9.029449 7.920554 6.709402 27 C 8.700375 9.608574 9.363335 8.141105 7.055680 28 C 10.083187 10.991814 10.722637 9.478810 8.417620 29 C 10.843162 11.851453 11.708760 10.519754 9.377257 30 C 10.324449 11.432523 11.452550 10.358159 9.126901 31 C 8.970367 10.102096 10.183129 9.140829 7.877978 32 H 7.902001 8.349416 8.074900 7.306864 6.800021 33 H 9.095436 10.057636 10.110039 9.201422 8.145116 34 H 5.110577 6.003482 5.847816 4.729488 3.537605 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253187 9.046735 8.670193 7.395968 6.411849 42 H 11.920650 12.917988 12.746563 11.537075 10.416430 43 H 11.053949 12.214240 12.317443 11.269091 10.005225 44 H 7.092577 8.250092 8.560374 7.781443 6.545141 45 H 5.418980 6.519385 6.815962 6.094617 4.903523 46 H 6.435288 7.421494 7.300183 6.144105 4.914718 47 H 6.773058 7.928165 8.083020 7.119448 5.808724 48 H 7.826868 8.928787 8.928319 7.816191 6.534861 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632359 5.619142 6.445088 7.211827 7.222888 33 H 3.133944 3.638437 4.047231 4.051553 3.593586 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995286 5.051054 4.097994 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337193 9.144818 10.514359 11.160478 10.517371 38 H 10.054505 10.633254 12.018602 12.848773 12.383761 39 H 8.143524 8.179315 9.463115 10.596744 10.577007 40 H 5.888134 6.118060 7.457746 8.466631 8.308284 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652279 4.735099 5.441107 5.223924 47 H 4.005067 4.724221 5.637666 5.959449 5.405799 48 H 2.663180 3.187432 3.925587 4.235473 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483083 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432177 4.992602 4.943477 0.000000 35 H 2.826886 7.117659 4.779482 3.483022 0.000000 36 H 7.847484 8.722829 8.547666 5.226738 5.203741 37 H 9.140230 8.363614 9.278230 5.640300 6.814242 38 H 11.037455 9.107752 10.902351 7.027936 8.939602 39 H 9.436732 7.355968 9.471080 5.015981 8.079452 40 H 7.118473 6.432075 7.550285 2.749096 5.623587 41 H 3.368667 5.273175 4.193601 3.168537 4.519165 42 H 3.389583 7.994759 4.818574 6.929466 6.058258 43 H 2.135477 8.013876 4.107962 6.553553 4.569802 44 H 2.800646 5.152354 2.688987 3.638212 2.564082 45 H 4.101927 4.590906 3.792127 2.551069 3.022427 46 H 4.247331 7.394410 6.229623 2.649469 3.061933 47 H 4.426932 8.580167 6.823551 3.884172 2.514479 48 H 3.065671 7.872801 5.720518 3.745643 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306854 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300255 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808577 10.093141 7.332176 5.429178 42 H 11.086561 12.243691 13.920555 11.572738 9.485718 43 H 9.717750 11.163469 13.134142 11.540348 9.228536 44 H 6.028963 7.106469 9.059762 8.294959 6.099176 45 H 4.822906 5.523272 7.340182 6.664970 4.587907 46 H 5.806159 6.871089 8.446836 6.371394 4.035796 47 H 5.371783 6.958758 8.857338 7.538849 5.152527 48 H 6.700823 8.106800 9.918425 8.081793 5.696710 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562974 7.192362 6.079098 1.773114 0.000000 46 H 3.491171 6.396890 6.059440 4.762528 4.399947 47 H 4.892507 6.874093 5.986096 4.910843 4.820451 48 H 3.549988 5.132955 4.547082 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917809919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000017 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2415 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2208 1157. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000046 -0.000000334 -0.000000315 2 9 0.000000115 0.000000422 0.000000255 3 9 0.000000401 0.000001060 0.000000314 4 8 0.000000064 0.000000167 0.000000081 5 7 -0.000000219 -0.000000015 0.000000484 6 7 0.000000025 -0.000000046 0.000000712 7 7 -0.000000086 0.000000125 0.000001084 8 7 -0.000000022 -0.000000150 -0.000000447 9 7 -0.000000376 -0.000001079 -0.000000525 10 6 -0.000000093 0.000000144 0.000000588 11 6 0.000000168 0.000000434 0.000000754 12 6 -0.000000063 -0.000000032 0.000000302 13 6 0.000000029 0.000000231 0.000000112 14 6 0.000000097 0.000000198 -0.000000122 15 6 0.000000197 0.000000311 -0.000000373 16 6 0.000000048 -0.000000182 -0.000000259 17 6 -0.000000261 -0.000000534 -0.000000427 18 6 -0.000000260 -0.000000435 -0.000000314 19 6 -0.000000419 -0.000000950 -0.000000579 20 6 -0.000000166 -0.000000604 -0.000000329 21 6 -0.000000299 -0.000000854 -0.000000342 22 6 -0.000000246 -0.000001006 -0.000000490 23 6 -0.000000274 -0.000000854 -0.000000394 24 6 -0.000000179 -0.000000620 -0.000000346 25 6 -0.000000053 -0.000000509 -0.000000455 26 6 0.000000169 0.000000503 0.000000216 27 6 0.000000256 0.000000656 0.000000190 28 6 0.000000306 0.000000919 0.000000284 29 6 0.000000346 0.000000980 0.000000382 30 6 0.000000327 0.000000804 0.000000316 31 6 0.000000236 0.000000572 0.000000240 32 1 -0.000000177 -0.000000044 0.000000882 33 1 -0.000000017 0.000000375 0.000000756 34 1 0.000000061 0.000000059 -0.000000109 35 1 0.000000082 0.000000157 -0.000000117 36 1 -0.000000190 -0.000000719 -0.000000499 37 1 -0.000000324 -0.000000925 -0.000000438 38 1 -0.000000416 -0.000001151 -0.000000500 39 1 -0.000000154 -0.000000507 -0.000000445 40 1 -0.000000080 -0.000000270 -0.000000390 41 1 0.000000234 0.000000595 0.000000159 42 1 0.000000425 0.000001176 0.000000434 43 1 0.000000298 0.000000875 0.000000401 44 1 -0.000000016 0.000000095 0.000000349 45 1 -0.000000097 -0.000000121 0.000000254 46 1 0.000000184 0.000000311 -0.000000432 47 1 0.000000198 0.000000261 -0.000000566 48 1 0.000000265 0.000000509 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001176 RMS 0.000000452 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 0.000000038 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= 2.36D-11 DEPred=-4.24D-12 R=-5.58D+00 Trust test=-5.58D+00 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.39444238D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 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3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.893884D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974689 6.690759 2 9 0 -2.005713 10.809886 2.800685 3 9 0 2.376887 9.376352 -0.045202 4 8 0 1.082203 8.429154 4.468245 5 7 0 1.113721 11.197463 5.094419 6 7 0 2.110730 10.925698 5.960570 7 7 0 2.709663 12.600575 4.564312 8 7 0 -0.487485 7.381423 6.489828 9 7 0 3.762025 4.214168 11.976208 10 6 0 3.041268 11.791814 5.602525 11 6 0 1.488451 12.192843 4.270750 12 6 0 -0.111226 10.433390 5.111897 13 6 0 -0.056027 9.193825 4.178893 14 6 0 -1.351086 8.339115 4.375552 15 6 0 -1.359635 7.114136 3.454087 16 6 0 -1.472872 7.892047 5.805469 17 6 0 -2.183145 7.278341 8.048179 18 6 0 -0.863339 7.033937 7.768626 19 6 0 2.979136 4.695372 11.264641 20 6 0 0.124099 6.441114 8.680365 21 6 0 -0.114180 6.366116 10.060065 22 6 0 0.815964 5.792559 10.910351 23 6 0 2.015209 5.286092 10.390444 24 6 0 2.268725 5.363297 9.014986 25 6 0 1.329033 5.936188 8.173044 26 6 0 0.063086 9.648904 2.729765 27 6 0 1.179774 9.297358 1.971191 28 6 0 1.290972 9.730397 0.659126 29 6 0 0.322976 10.513909 0.051135 30 6 0 -0.795758 10.871927 0.795770 31 6 0 -0.904813 10.438426 2.106544 32 1 0 3.992241 11.844986 6.115372 33 1 0 0.847732 12.585393 3.493341 34 1 0 0.913499 7.994711 5.326201 35 1 0 -2.211899 8.970709 4.138444 36 1 0 -2.733200 7.070676 8.954774 37 1 0 -1.027578 6.775028 10.479592 38 1 0 0.624884 5.741292 11.976806 39 1 0 3.197427 4.972008 8.613617 40 1 0 1.520200 5.990289 7.107168 41 1 0 1.956275 8.687229 2.415418 42 1 0 0.444787 10.833880 -0.977523 43 1 0 -1.585661 11.482757 0.372739 44 1 0 -0.939448 11.086305 4.831001 45 1 0 -0.257530 10.108584 6.143626 46 1 0 -0.475112 6.499506 3.636286 47 1 0 -2.250841 6.507575 3.634402 48 1 0 -1.360412 7.421569 2.405469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436659 3.891311 5.597119 2.838419 0.000000 6 N 5.915078 5.190701 6.208108 3.085066 1.348369 7 N 7.622593 5.343380 5.635066 4.478684 2.190152 8 N 2.553890 5.260148 7.408846 2.765585 4.367286 9 N 9.343899 12.687021 13.156027 9.017597 10.155734 10 C 7.197944 5.855468 6.178404 4.053641 2.080111 11 C 6.593027 4.035200 5.229663 3.790699 1.345227 12 C 4.083229 3.012064 5.822689 2.419819 1.443817 13 C 4.030934 2.883121 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713297 3.808269 5.596806 2.953026 5.047944 16 C 1.735558 4.222136 7.159201 2.933438 4.256974 17 C 1.713547 6.327676 9.523569 4.980241 5.912152 18 C 2.541053 6.343757 8.777351 4.077288 5.328705 19 C 8.184603 11.570417 12.255073 7.983137 9.155796 20 C 3.980310 7.628427 9.477668 4.755231 6.038312 21 C 4.696555 8.719151 10.834360 6.079137 7.036142 22 C 6.070423 9.944954 11.632033 6.965862 7.945232 23 C 6.760362 10.211981 11.214444 6.769178 7.987795 24 C 6.292554 9.303423 9.909759 5.610718 7.123367 25 C 4.977690 7.983464 8.970635 4.472285 6.099615 26 C 5.258509 2.373359 3.623314 2.355569 3.015536 27 C 6.417900 3.622585 2.346308 2.645482 3.656407 28 C 7.586999 4.076726 1.341879 4.030659 4.674990 29 C 7.831496 3.615303 2.349865 4.943025 5.150460 30 C 6.916896 2.342547 3.606890 4.793846 4.714920 31 C 5.596668 1.353438 4.065411 3.682803 3.684836 32 H 7.980654 6.930659 6.830534 4.780090 3.122100 33 H 6.782816 3.431377 5.015730 4.275482 2.135545 34 H 4.110055 4.777577 5.736062 0.976365 3.217364 35 H 2.840965 2.283568 6.222893 3.354574 4.114860 36 H 2.448669 7.237661 10.603240 6.044147 6.836045 37 H 4.420604 8.729401 11.363475 6.582067 7.289937 38 H 6.768009 10.807955 12.681162 7.988256 8.796363 39 H 7.118211 9.743904 9.749189 5.797425 7.448683 40 H 4.920738 7.362498 7.959632 3.619919 5.597414 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865273 4.503374 2.593572 5.987102 6.119489 43 H 7.356767 2.554236 4.507039 5.763260 5.446313 44 H 4.151762 2.309873 6.139981 3.358440 2.072980 45 H 3.489190 3.837085 6.765938 2.724385 2.041280 46 H 4.206829 4.649768 5.473892 2.615516 5.169269 47 H 3.464310 4.389197 6.571548 3.936616 5.953736 48 H 4.608594 3.471786 4.877947 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416301 0.000000 9 N 9.162932 11.241685 7.628250 0.000000 10 C 1.320702 1.357182 5.717600 9.927942 0.000000 11 C 2.201904 1.320524 5.654945 11.322654 2.084632 12 C 2.428930 3.599160 3.369684 10.039898 3.467600 13 C 3.296754 4.404944 2.968397 10.008628 4.285966 14 C 4.602918 5.889427 2.476518 10.046345 5.720084 15 C 5.731831 6.920462 3.169829 10.357015 6.772326 16 C 4.697797 6.419058 1.303868 8.888698 5.968821 17 C 6.008219 8.025153 2.305287 7.756521 7.324422 18 C 5.221107 7.349927 1.377439 6.859215 6.524978 19 C 8.228260 10.366256 6.483145 1.162239 9.078706 20 C 5.608519 7.846400 2.461030 5.390396 6.827368 21 C 6.522720 8.777578 3.730522 4.829849 7.698358 22 C 7.247474 9.497757 4.874883 3.508082 8.313606 23 C 7.172034 9.376979 5.086127 2.591338 8.142566 24 C 6.347813 8.507709 4.248052 3.509883 7.318984 25 C 5.513738 7.703450 2.867343 4.832066 6.620247 26 C 4.032511 4.368329 4.425231 11.345272 4.659869 27 C 4.408323 4.469460 5.183497 11.515520 4.782683 28 C 5.496004 5.049860 6.532816 12.830091 5.634729 29 C 6.187653 5.515362 7.205976 13.918375 6.311900 30 C 5.926695 5.429374 6.685877 13.787724 6.218830 31 C 4.917768 4.876469 5.360281 12.567061 5.442894 32 H 2.099795 2.149816 6.334948 9.624541 1.081753 33 H 3.230629 2.148021 6.151671 12.269048 3.144841 34 H 3.229005 5.002066 1.921694 8.162671 4.361392 35 H 5.082052 6.130177 3.320910 10.942714 6.139864 36 H 6.876781 8.915195 3.348994 7.712111 8.177481 37 H 6.891923 9.104642 4.071564 5.633663 8.093790 38 H 8.079660 10.312184 5.833894 3.489092 9.114778 39 H 6.608026 8.650423 4.888183 3.492865 7.456595 40 H 5.101145 7.181700 2.519357 5.646940 6.183468 41 H 4.195557 4.527650 4.927262 10.708768 4.579662 42 H 7.135889 6.242019 8.279488 14.920583 7.138374 43 H 6.722907 6.104802 7.446188 14.699341 6.989610 44 H 3.256578 3.959816 4.084376 10.971968 4.115712 45 H 2.511940 4.184315 2.758649 9.215203 3.742743 46 H 5.628503 6.944570 2.986743 9.629662 6.651281 47 H 6.629794 7.911762 3.467923 10.535653 7.733246 48 H 6.080007 6.931682 4.176794 11.319268 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374605 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879779 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965391 2.519490 1.503118 2.479308 17 C 7.204299 4.782148 4.813013 3.912257 4.670206 18 C 6.661859 4.379517 4.266504 3.668016 4.343731 19 C 10.360923 8.962781 8.925028 8.915561 9.256355 20 C 7.374860 5.359814 5.279500 4.930516 5.474341 21 C 8.368713 6.405240 6.525911 6.142992 6.763849 22 C 9.246631 7.484588 7.592200 7.340616 7.878812 23 C 9.242908 7.673295 7.625206 7.538687 7.927444 24 C 8.352204 6.826720 6.592815 6.594154 6.866880 25 C 7.375571 5.627592 5.337025 5.232403 5.557433 26 C 3.298171 2.514032 1.523566 2.534569 2.995633 27 C 3.710403 3.580682 2.532167 3.620004 3.662517 28 C 4.375668 4.720967 3.806714 4.767385 4.656430 29 C 4.688528 5.079993 4.350247 5.121796 5.096048 30 C 4.363246 4.392021 3.848214 4.420223 4.637413 31 C 3.672802 3.108368 2.562049 3.123246 3.615748 32 H 3.129313 4.453988 5.212205 6.623386 7.622726 33 H 1.081194 2.858399 3.576240 4.862507 5.899887 34 H 4.366791 2.653892 1.922023 2.480059 3.073656 35 H 4.908385 2.738590 2.167765 1.093678 2.154428 36 H 8.123978 5.740235 5.872313 4.948581 5.669756 37 H 8.615849 6.560142 6.818600 6.309543 7.041519 38 H 10.087198 8.347731 8.555179 8.272376 8.857752 39 H 8.597765 7.282577 6.933649 7.070189 7.209458 40 H 6.820407 5.136517 4.617568 4.606842 4.785550 41 H 3.993801 3.820293 2.723204 3.860304 3.814277 42 H 5.520904 6.127852 5.434079 6.172878 6.060659 43 H 5.014866 5.072943 4.697425 5.095098 5.350760 44 H 2.726353 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730013 4.173126 46 H 6.055758 4.217260 2.780181 2.167488 1.092404 47 H 6.834436 4.708818 3.511356 2.171037 1.093014 48 H 5.861770 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594516 2.534559 1.468925 4.228160 0.000000 21 C 4.719756 3.026625 2.501583 3.716315 1.402132 22 C 5.975486 4.403889 3.772467 2.451255 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752081 10.290040 6.760420 27 C 4.869612 7.232941 6.550392 10.525407 7.367876 28 C 6.123987 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983443 8.548521 12.909425 9.544151 30 C 5.868156 8.211951 7.959615 12.727801 9.090934 31 C 4.526454 6.850058 6.606924 11.486447 7.762234 32 H 6.751980 7.919936 7.032504 8.868954 7.123451 33 H 5.723516 7.622176 7.212801 11.277784 8.073477 34 H 2.436187 4.184682 3.169493 7.100533 3.779846 35 H 2.118643 4.260395 4.329888 9.798369 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826328 2.738691 2.728249 4.582033 2.162193 38 H 6.863798 5.067708 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032288 2.684769 4.592372 2.151113 41 H 4.887107 7.130762 6.272196 9.761655 6.903004 42 H 7.638113 10.050432 9.625273 13.927483 10.614802 43 H 6.513101 8.771915 8.660999 13.621288 9.867021 44 H 3.381924 5.137860 5.005709 9.878818 6.125890 45 H 2.550381 3.917345 3.530026 8.124264 4.475603 46 H 2.764064 4.794660 4.184802 8.566127 5.079881 47 H 2.689894 4.481081 4.392497 9.426414 5.577320 48 H 3.434239 5.704173 5.400074 10.234684 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033767 9.075252 9.029447 7.920560 6.709409 27 C 8.700367 9.608566 9.363334 8.141111 7.055687 28 C 10.083179 10.991807 10.722636 9.478817 8.417627 29 C 10.843153 11.851445 11.708758 10.519760 9.377264 30 C 10.324440 11.432514 11.452548 10.358164 9.126907 31 C 8.970357 10.102087 10.183127 9.140834 7.877984 32 H 7.901982 8.349397 8.074899 7.306885 6.800044 33 H 9.095414 10.057616 10.110036 9.201438 8.145134 34 H 5.110569 6.003475 5.847815 4.729494 3.537612 35 H 6.800730 8.070150 8.398354 7.541225 6.166403 36 H 2.928710 4.249051 5.271933 5.285643 4.289511 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253180 9.046729 8.670193 7.395975 6.411857 42 H 11.920642 12.917981 12.746562 11.537082 10.416436 43 H 11.053939 12.214230 12.317440 11.269096 10.005230 44 H 7.092557 8.250073 8.560366 7.781447 6.545148 45 H 5.418959 6.519366 6.815954 6.094622 4.903531 46 H 6.435293 7.421500 7.300186 6.144105 4.914716 47 H 6.773070 7.928175 8.083025 7.119447 5.808722 48 H 7.826872 8.928791 8.928321 7.816191 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632351 5.619130 6.445073 7.211813 7.222876 33 H 3.133958 3.638457 4.047251 4.051567 3.593594 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038209 4.995286 5.051054 4.097994 36 H 7.295012 8.309026 9.596138 10.023515 9.207201 37 H 8.337177 9.144804 10.514345 11.160463 10.517354 38 H 10.054492 10.633242 12.018591 12.848761 12.383748 39 H 8.143535 8.179328 9.463127 10.596756 10.577018 40 H 5.888149 6.118076 7.457761 8.466645 8.308297 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921158 4.976793 4.043476 45 H 3.459559 4.486997 5.711447 6.133492 5.428807 46 H 3.321165 3.652282 4.735102 5.441110 5.223927 47 H 4.005068 4.724222 5.637667 5.959450 5.405800 48 H 2.663181 3.187432 3.925587 4.235475 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483074 0.000000 33 H 3.099047 4.160671 0.000000 34 H 4.432177 4.992601 4.943487 0.000000 35 H 2.826886 7.117659 4.779482 3.483024 0.000000 36 H 7.847483 8.722833 8.547657 5.226739 5.203741 37 H 9.140213 8.363581 9.278192 5.640288 6.814235 38 H 11.037441 9.107721 10.902319 7.027926 8.939597 39 H 9.436742 7.356004 9.471111 5.015991 8.079456 40 H 7.118486 6.432117 7.550322 2.749116 5.623592 41 H 3.368667 5.273163 4.193622 3.168536 4.519165 42 H 3.389583 7.994743 4.818588 6.929466 6.058259 43 H 2.135477 8.013865 4.107964 6.553553 4.569802 44 H 2.800645 5.152355 2.688980 3.638212 2.564082 45 H 4.101927 4.590909 3.792124 2.551069 3.022429 46 H 4.247333 7.394408 6.229636 2.649470 3.061933 47 H 4.426932 8.580166 6.823557 3.884173 2.514479 48 H 3.065673 7.872795 5.720528 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306865 0.000000 38 H 4.709211 2.457822 0.000000 39 H 6.300249 4.958166 4.303582 0.000000 40 H 4.761544 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808564 10.093131 7.332189 5.429196 42 H 11.086561 12.243677 13.920543 11.572750 9.485732 43 H 9.717749 11.163452 13.134128 11.540358 9.228549 44 H 6.028957 7.106438 9.059736 8.294971 6.099195 45 H 4.822902 5.523239 7.340156 6.664983 4.587929 46 H 5.806161 6.871096 8.446843 6.371391 4.035789 47 H 5.371788 6.958773 8.857352 7.538844 5.152518 48 H 6.700826 8.106804 9.918429 8.081792 5.696707 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976518 4.522264 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491174 6.396893 6.059443 4.762528 4.399947 47 H 4.892509 6.874095 5.986096 4.910842 4.820452 48 H 3.549987 5.132956 4.547084 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918930111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000021 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2101. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 3010 2538. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2101. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2021 75. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000124 -0.000000285 -0.000000416 2 9 0.000000179 0.000000408 0.000000217 3 9 0.000000392 0.000001060 0.000000304 4 8 0.000000096 0.000000238 -0.000000005 5 7 0.000000139 0.000000280 0.000000544 6 7 -0.000000231 -0.000000090 0.000000449 7 7 -0.000000073 0.000000338 0.000000710 8 7 -0.000000030 -0.000000302 -0.000000027 9 7 -0.000000349 -0.000001121 -0.000000500 10 6 -0.000000110 -0.000000046 0.000001053 11 6 -0.000000199 0.000000046 0.000000767 12 6 -0.000000010 0.000000143 0.000000331 13 6 0.000000147 0.000000209 0.000000073 14 6 0.000000099 0.000000106 -0.000000213 15 6 0.000000181 0.000000313 -0.000000404 16 6 -0.000000135 -0.000000033 -0.000000225 17 6 -0.000000016 -0.000000546 -0.000000454 18 6 0.000000028 -0.000000496 -0.000000390 19 6 -0.000000319 -0.000000966 -0.000000473 20 6 -0.000000208 -0.000000565 -0.000000510 21 6 -0.000000287 -0.000000845 -0.000000512 22 6 -0.000000371 -0.000000974 -0.000000444 23 6 -0.000000274 -0.000000861 -0.000000534 24 6 -0.000000204 -0.000000568 -0.000000454 25 6 -0.000000207 -0.000000425 -0.000000330 26 6 0.000000172 0.000000480 0.000000133 27 6 0.000000224 0.000000665 0.000000233 28 6 0.000000368 0.000000875 0.000000315 29 6 0.000000362 0.000000992 0.000000335 30 6 0.000000243 0.000000835 0.000000373 31 6 0.000000164 0.000000572 0.000000288 32 1 -0.000000078 0.000000007 0.000000904 33 1 0.000000102 0.000000355 0.000000831 34 1 -0.000000025 0.000000029 0.000000007 35 1 0.000000095 0.000000187 -0.000000110 36 1 -0.000000273 -0.000000728 -0.000000477 37 1 -0.000000348 -0.000000975 -0.000000409 38 1 -0.000000427 -0.000001196 -0.000000472 39 1 -0.000000143 -0.000000479 -0.000000422 40 1 -0.000000038 -0.000000271 -0.000000341 41 1 0.000000209 0.000000612 0.000000144 42 1 0.000000425 0.000001179 0.000000416 43 1 0.000000307 0.000000872 0.000000383 44 1 -0.000000027 0.000000058 0.000000399 45 1 -0.000000083 -0.000000163 0.000000222 46 1 0.000000206 0.000000310 -0.000000427 47 1 0.000000192 0.000000257 -0.000000562 48 1 0.000000261 0.000000510 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001196 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000041 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -1.91D-11 DEPred=-6.89D-12 R= 2.77D+00 Trust test= 2.77D+00 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.04814152D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 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2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 -0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 -0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 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-3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00001 -0.00001 -1.57247 D15 2.56493 -0.00000 0.00000 -0.00001 -0.00001 2.56492 D16 0.52385 -0.00000 0.00000 -0.00001 -0.00001 0.52384 D17 1.52624 -0.00000 0.00000 -0.00001 -0.00001 1.52623 D18 -0.61956 -0.00000 0.00000 -0.00001 -0.00001 -0.61957 D19 -2.66063 -0.00000 0.00000 -0.00001 -0.00001 -2.66064 D20 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 -0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D30 0.91530 0.00000 0.00000 -0.00000 -0.00000 0.91530 D31 3.03274 0.00000 0.00000 -0.00000 -0.00000 3.03274 D32 -1.13711 -0.00000 0.00000 -0.00000 -0.00000 -1.13711 D33 3.04566 0.00000 0.00000 -0.00000 -0.00000 3.04566 D34 -1.12008 0.00000 0.00000 -0.00000 -0.00000 -1.12008 D35 0.99326 -0.00000 0.00000 -0.00000 -0.00000 0.99326 D36 -1.14883 0.00000 0.00000 0.00000 0.00000 -1.14883 D37 0.96861 0.00000 0.00000 -0.00000 -0.00000 0.96861 D38 3.08195 -0.00000 0.00000 -0.00000 -0.00000 3.08195 D39 -1.04907 -0.00000 0.00000 -0.00000 -0.00000 -1.04907 D40 1.07927 -0.00000 0.00000 -0.00000 -0.00000 1.07927 D41 -3.13973 -0.00000 0.00000 -0.00000 -0.00000 -3.13973 D42 3.12177 -0.00000 0.00000 -0.00000 -0.00000 3.12177 D43 -1.03307 -0.00000 0.00000 -0.00000 -0.00000 -1.03307 D44 1.03112 0.00000 0.00000 -0.00000 -0.00000 1.03112 D45 1.01597 0.00000 0.00000 -0.00000 -0.00000 1.01597 D46 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D47 -1.07469 0.00000 0.00000 -0.00000 -0.00000 -1.07469 D48 -0.01481 0.00000 0.00000 0.00000 0.00000 -0.01481 D49 -3.13958 -0.00000 0.00000 0.00000 0.00000 -3.13958 D50 2.06678 -0.00000 0.00000 0.00000 0.00000 2.06678 D51 -1.05800 -0.00000 0.00000 0.00000 0.00000 -1.05800 D52 -2.11352 0.00000 0.00000 0.00000 0.00000 -2.11352 D53 1.04489 0.00000 0.00000 0.00000 0.00000 1.04489 D54 1.00530 0.00000 0.00000 -0.00000 -0.00000 1.00530 D55 3.10089 0.00000 0.00000 -0.00000 -0.00000 3.10089 D56 -1.09044 0.00000 0.00000 -0.00000 -0.00000 -1.09044 D57 -1.13255 -0.00000 0.00000 -0.00000 -0.00000 -1.13255 D58 0.96304 -0.00000 0.00000 -0.00000 -0.00000 0.96304 D59 3.05489 -0.00000 0.00000 -0.00000 -0.00000 3.05489 D60 3.08475 -0.00000 0.00000 -0.00000 -0.00000 3.08475 D61 -1.10285 -0.00000 0.00000 -0.00000 -0.00000 -1.10285 D62 0.98900 -0.00000 0.00000 -0.00000 -0.00000 0.98900 D63 2.36157 0.00000 0.00000 0.00000 0.00000 2.36158 D64 -0.80685 0.00000 0.00000 -0.00000 -0.00000 -0.80685 D65 -1.77326 0.00000 0.00000 0.00000 0.00000 -1.77326 D66 1.34150 -0.00000 0.00000 -0.00000 -0.00000 1.34150 D67 0.30085 0.00000 0.00000 0.00000 0.00000 0.30085 D68 -2.86757 -0.00000 0.00000 -0.00000 -0.00000 -2.86758 D69 -0.01272 -0.00000 0.00000 0.00000 0.00000 -0.01272 D70 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D71 3.10374 -0.00000 0.00000 0.00000 0.00000 3.10374 D72 -0.02226 0.00000 0.00000 0.00000 0.00000 -0.02226 D73 2.87516 0.00000 0.00000 0.00002 0.00002 2.87517 D74 -0.26815 0.00000 0.00000 0.00002 0.00002 -0.26814 D75 -0.28282 0.00000 0.00000 0.00002 0.00002 -0.28281 D76 2.85705 0.00000 0.00000 0.00002 0.00002 2.85707 D77 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D78 -0.03126 0.00000 0.00000 0.00000 0.00000 -0.03126 D79 -0.01059 -0.00000 0.00000 0.00000 0.00000 -0.01059 D80 3.11203 0.00000 0.00000 0.00000 0.00000 3.11204 D81 -3.13240 0.00000 0.00000 -0.00000 -0.00000 -3.13240 D82 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D83 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D84 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12551 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.911348D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974695 6.690763 2 9 0 -2.005713 10.809887 2.800684 3 9 0 2.376883 9.376346 -0.045205 4 8 0 1.082204 8.429157 4.468247 5 7 0 1.113724 11.197466 5.094417 6 7 0 2.110727 10.925707 5.960574 7 7 0 2.709671 12.600569 4.564304 8 7 0 -0.487484 7.381427 6.489832 9 7 0 3.762023 4.214160 11.976207 10 6 0 3.041269 11.791817 5.602527 11 6 0 1.488460 12.192837 4.270740 12 6 0 -0.111225 10.433395 5.111895 13 6 0 -0.056026 9.193828 4.178893 14 6 0 -1.351085 8.339119 4.375555 15 6 0 -1.359635 7.114138 3.454091 16 6 0 -1.472871 7.892053 5.805473 17 6 0 -2.183144 7.278346 8.048182 18 6 0 -0.863338 7.033940 7.768629 19 6 0 2.979135 4.695366 11.264640 20 6 0 0.124100 6.441115 8.680367 21 6 0 -0.114188 6.366096 10.060064 22 6 0 0.815955 5.792537 10.910349 23 6 0 2.015208 5.286088 10.390444 24 6 0 2.268733 5.363314 9.014989 25 6 0 1.329041 5.936206 8.173048 26 6 0 0.063084 9.648904 2.729764 27 6 0 1.179772 9.297356 1.971190 28 6 0 1.290968 9.730392 0.659123 29 6 0 0.322972 10.513903 0.051132 30 6 0 -0.795761 10.871924 0.795768 31 6 0 -0.904814 10.438425 2.106543 32 1 0 3.992240 11.844993 6.115379 33 1 0 0.847746 12.585382 3.493324 34 1 0 0.913499 7.994716 5.326203 35 1 0 -2.211898 8.970713 4.138446 36 1 0 -2.733200 7.070681 8.954776 37 1 0 -1.027594 6.774993 10.479590 38 1 0 0.624868 5.741254 11.976802 39 1 0 3.197441 4.972038 8.613621 40 1 0 1.520215 5.990322 7.107174 41 1 0 1.956273 8.687228 2.415417 42 1 0 0.444782 10.833872 -0.977526 43 1 0 -1.585664 11.482752 0.372736 44 1 0 -0.939446 11.086310 4.830999 45 1 0 -0.257529 10.108590 6.143625 46 1 0 -0.475112 6.499509 3.636291 47 1 0 -2.250841 6.507577 3.634410 48 1 0 -1.360415 7.421570 2.405473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436660 3.891312 5.597121 2.838417 0.000000 6 N 5.915075 5.190703 6.208119 3.085070 1.348369 7 N 7.622594 5.343384 5.635064 4.478677 2.190152 8 N 2.553890 5.260148 7.408846 2.765586 4.367287 9 N 9.343900 12.687025 13.156030 9.017599 10.155741 10 C 7.197942 5.855471 6.178414 4.053641 2.080111 11 C 6.593029 4.035203 5.229656 3.790691 1.345227 12 C 4.083230 3.012064 5.822690 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713296 3.808269 5.596805 2.953027 5.047944 16 C 1.735557 4.222136 7.159201 2.933439 4.256974 17 C 1.713547 6.327677 9.523569 4.980241 5.912154 18 C 2.541054 6.343758 8.777351 4.077289 5.328708 19 C 8.184603 11.570420 12.255076 7.983139 9.155802 20 C 3.980310 7.628429 9.477669 4.755232 6.038317 21 C 4.696554 8.719159 10.834367 6.079145 7.036161 22 C 6.070422 9.944962 11.632039 6.965869 7.945249 23 C 6.760362 10.211984 11.214445 6.769180 7.987801 24 C 6.292555 9.303420 9.909755 5.610714 7.123360 25 C 4.977691 7.983461 8.970631 4.472280 6.099605 26 C 5.258509 2.373359 3.623314 2.355569 3.015538 27 C 6.417899 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341878 4.030660 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150463 30 C 6.916895 2.342547 3.606890 4.793846 4.714922 31 C 5.596668 1.353438 4.065411 3.682804 3.684838 32 H 7.980651 6.930662 6.830548 4.780092 3.122100 33 H 6.782821 3.431379 5.015712 4.275470 2.135545 34 H 4.110054 4.777576 5.736063 0.976366 3.217363 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237662 10.603240 6.044147 6.836048 37 H 4.420603 8.729415 11.363486 6.582079 7.289966 38 H 6.768008 10.807966 12.681172 7.988266 8.796389 39 H 7.118212 9.743897 9.749181 5.797416 7.448667 40 H 4.920740 7.362488 7.959621 3.619905 5.597390 41 H 6.556614 4.511258 2.589683 2.246043 3.766726 42 H 8.865273 4.503374 2.593572 5.987103 6.119492 43 H 7.356766 2.554236 4.507039 5.763261 5.446316 44 H 4.151763 2.309873 6.139982 3.358440 2.072981 45 H 3.489190 3.837085 6.765938 2.724384 2.041279 46 H 4.206828 4.649767 5.473890 2.615517 5.169268 47 H 3.464308 4.389197 6.571547 3.936616 5.953736 48 H 4.608592 3.471785 4.877947 3.352112 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162940 11.241690 7.628250 0.000000 10 C 1.320702 1.357182 5.717599 9.927948 0.000000 11 C 2.201903 1.320524 5.654944 11.322659 2.084633 12 C 2.428929 3.599160 3.369686 10.039905 3.467600 13 C 3.296758 4.404941 2.968399 10.008631 4.285967 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731834 6.920459 3.169828 10.357013 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968819 17 C 6.008218 8.025155 2.305286 7.756522 7.324421 18 C 5.221108 7.349928 1.377438 6.859215 6.524978 19 C 8.228268 10.366260 6.483145 1.162239 9.078711 20 C 5.608522 7.846402 2.461030 5.390397 6.827370 21 C 6.522738 8.777597 3.730524 4.829850 7.698376 22 C 7.247491 9.497776 4.874884 3.508082 8.313624 23 C 7.172041 9.376983 5.086127 2.591339 8.142571 24 C 6.347805 8.507696 4.248051 3.509883 7.318973 25 C 5.513727 7.703435 2.867341 4.832066 6.620233 26 C 4.032518 4.368328 4.425232 11.345276 4.659874 27 C 4.408332 4.469458 5.183498 11.515523 4.782690 28 C 5.496014 5.049859 6.532816 12.830094 5.634738 29 C 6.187662 5.515363 7.205976 13.918378 6.311909 30 C 5.926702 5.429377 6.685878 13.787727 6.218837 31 C 4.917773 4.876471 5.360282 12.567065 5.442899 32 H 2.099795 2.149816 6.334947 9.624547 1.081753 33 H 3.230629 2.148021 6.151669 12.269053 3.144841 34 H 3.229008 5.002061 1.921694 8.162674 4.361392 35 H 5.082051 6.130176 3.320910 10.942715 6.139864 36 H 6.876780 8.915198 3.348993 7.712112 8.177481 37 H 6.891951 9.104674 4.071567 5.633663 8.093819 38 H 8.079686 10.312213 5.833896 3.489092 9.114806 39 H 6.608009 8.650397 4.888181 3.492866 7.456572 40 H 5.101119 7.181668 2.519354 5.646940 6.183438 41 H 4.195567 4.527645 4.927263 10.708770 4.579669 42 H 7.135899 6.242021 8.279488 14.920586 7.138383 43 H 6.722912 6.104807 7.446189 14.699345 6.989617 44 H 3.256577 3.959819 4.084379 10.971976 4.115712 45 H 2.511936 4.184314 2.758651 9.215211 3.742740 46 H 5.628506 6.944565 2.986742 9.629659 6.651282 47 H 6.629795 7.911759 3.467921 10.535648 7.733247 48 H 6.080012 6.931680 4.176793 11.319266 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374600 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879774 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782151 4.813014 3.912256 4.670203 18 C 6.661862 4.379521 4.266506 3.668016 4.343729 19 C 10.360928 8.962788 8.925031 8.915561 9.256353 20 C 7.374863 5.359820 5.279502 4.930516 5.474339 21 C 8.368732 6.405256 6.525920 6.142994 6.763844 22 C 9.246649 7.484603 7.592209 7.340618 7.878807 23 C 9.242913 7.673302 7.625209 7.538688 7.927441 24 C 8.352193 6.826717 6.592812 6.594152 6.866879 25 C 7.375558 5.627586 5.337021 5.232401 5.557433 26 C 3.298166 2.514032 1.523567 2.534569 2.995633 27 C 3.710395 3.580682 2.532167 3.620004 3.662516 28 C 4.375662 4.720968 3.806714 4.767384 4.656429 29 C 4.688525 5.079993 4.350247 5.121795 5.096047 30 C 4.363245 4.392022 3.848214 4.420222 4.637412 31 C 3.672802 3.108368 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212207 6.623387 7.622729 33 H 1.081193 2.858399 3.576233 4.862503 5.899879 34 H 4.366785 2.653892 1.922022 2.480057 3.073655 35 H 4.908384 2.738589 2.167764 1.093678 2.154428 36 H 8.123983 5.740238 5.872314 4.948580 5.669753 37 H 8.615880 6.560167 6.818614 6.309547 7.041513 38 H 10.087225 8.347752 8.555190 8.272379 8.857746 39 H 8.597743 7.282567 6.933641 7.070186 7.209459 40 H 6.820379 5.136500 4.617556 4.606838 4.785553 41 H 3.993792 3.820293 2.723204 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060658 43 H 5.014867 5.072943 4.697425 5.095098 5.350760 44 H 2.726356 1.091399 2.187958 2.814948 4.224995 45 H 3.301554 1.091499 2.176594 2.730012 4.173125 46 H 6.055752 4.217260 2.780181 2.167488 1.092404 47 H 6.834433 4.708818 3.511356 2.171037 1.093014 48 H 5.861766 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760422 27 C 4.869611 7.232941 6.550393 10.525409 7.367877 28 C 6.123987 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983443 8.548522 12.909428 9.544152 30 C 5.868156 8.211952 7.959616 12.727804 9.090936 31 C 4.526454 6.850059 6.606925 11.486450 7.762236 32 H 6.751978 7.919934 7.032503 8.868959 7.123452 33 H 5.723515 7.622182 7.212804 11.277789 8.073481 34 H 2.436185 4.184681 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631995 2.674342 3.407062 40 H 3.777508 4.032291 2.684770 4.592372 2.151113 41 H 4.887107 7.130762 6.272196 9.761657 6.903005 42 H 7.638113 10.050432 9.625274 13.927485 10.614803 43 H 6.513101 8.771915 8.661000 13.621292 9.867022 44 H 3.381925 5.137864 5.005713 9.878825 6.125896 45 H 2.550380 3.917348 3.530031 8.124271 4.475609 46 H 2.764064 4.794658 4.184801 8.566124 5.079879 47 H 2.689893 4.481077 4.392493 9.426408 5.577315 48 H 3.434239 5.704170 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033775 9.075260 9.029449 7.920556 6.709404 27 C 8.700374 9.608573 9.363336 8.141107 7.055682 28 C 10.083186 10.991814 10.722638 9.478813 8.417622 29 C 10.843161 11.851452 11.708761 10.519757 9.377260 30 C 10.324447 11.432522 11.452551 10.358161 9.126903 31 C 8.970365 10.102095 10.183129 9.140831 7.877980 32 H 7.902000 8.349416 8.074904 7.306872 6.800029 33 H 9.095433 10.057634 10.110040 9.201426 8.145121 34 H 5.110576 6.003481 5.847817 4.729490 3.537607 35 H 6.800733 8.070153 8.398355 7.541224 6.166401 36 H 2.928707 4.249049 5.271935 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253187 9.046736 8.670195 7.395971 6.411852 42 H 11.920649 12.917988 12.746564 11.537078 10.416432 43 H 11.053947 12.214238 12.317443 11.269092 10.005226 44 H 7.092573 8.250088 8.560373 7.781444 6.545143 45 H 5.418976 6.519382 6.815961 6.094619 4.903524 46 H 6.435288 7.421495 7.300183 6.144105 4.914717 47 H 6.773060 7.928166 8.083020 7.119447 5.808722 48 H 7.826869 8.928787 8.928319 7.816190 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632358 5.619140 6.445086 7.211824 7.222885 33 H 3.133947 3.638440 4.047234 4.051555 3.593587 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337191 9.144816 10.514357 11.160476 10.517367 38 H 10.054503 10.633253 12.018601 12.848771 12.383759 39 H 8.143528 8.179319 9.463119 10.596748 10.577011 40 H 5.888138 6.118064 7.457750 8.466635 8.308287 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005068 4.724222 5.637666 5.959450 5.405799 48 H 2.663181 3.187432 3.925587 4.235474 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483081 0.000000 33 H 3.099041 4.160671 0.000000 34 H 4.432177 4.992602 4.943479 0.000000 35 H 2.826885 7.117659 4.779481 3.483022 0.000000 36 H 7.847484 8.722830 8.547664 5.226739 5.203740 37 H 9.140226 8.363610 9.278224 5.640299 6.814241 38 H 11.037453 9.107750 10.902346 7.027935 8.939601 39 H 9.436735 7.355979 9.471088 5.015984 8.079452 40 H 7.118476 6.432086 7.550294 2.749101 5.623589 41 H 3.368667 5.273173 4.193605 3.168537 4.519165 42 H 3.389583 7.994756 4.818576 6.929467 6.058258 43 H 2.135477 8.013874 4.107962 6.553553 4.569802 44 H 2.800646 5.152354 2.688986 3.638212 2.564082 45 H 4.101927 4.590906 3.792126 2.551068 3.022427 46 H 4.247332 7.394410 6.229626 2.649469 3.061933 47 H 4.426932 8.580167 6.823551 3.884172 2.514479 48 H 3.065672 7.872800 5.720520 3.745643 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306855 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761549 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808575 10.093141 7.332180 5.429183 42 H 11.086560 12.243689 13.920554 11.572742 9.485722 43 H 9.717749 11.163465 13.134139 11.540351 9.228539 44 H 6.028961 7.106463 9.059757 8.294962 6.099180 45 H 4.822905 5.523266 7.340177 6.664973 4.587912 46 H 5.806159 6.871090 8.446836 6.371392 4.035794 47 H 5.371783 6.958760 8.857340 7.538847 5.152525 48 H 6.700823 8.106800 9.918425 8.081792 5.696709 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522264 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491172 6.396891 6.059441 4.762528 4.399947 47 H 4.892508 6.874094 5.986096 4.910843 4.820451 48 H 3.549987 5.132955 4.547083 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917723662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000019 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 3010 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2264 1344. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000080 -0.000000318 -0.000000335 2 9 0.000000125 0.000000425 0.000000233 3 9 0.000000397 0.000001062 0.000000313 4 8 0.000000048 0.000000175 0.000000087 5 7 -0.000000085 0.000000010 0.000000527 6 7 -0.000000109 0.000000018 0.000000595 7 7 -0.000000028 0.000000274 0.000000958 8 7 -0.000000086 -0.000000179 -0.000000331 9 7 -0.000000398 -0.000001063 -0.000000548 10 6 -0.000000073 -0.000000001 0.000000742 11 6 0.000000011 0.000000274 0.000000810 12 6 -0.000000015 0.000000026 0.000000317 13 6 0.000000052 0.000000247 0.000000096 14 6 0.000000067 0.000000192 -0.000000144 15 6 0.000000201 0.000000313 -0.000000377 16 6 0.000000073 -0.000000185 -0.000000284 17 6 -0.000000208 -0.000000565 -0.000000373 18 6 -0.000000151 -0.000000427 -0.000000396 19 6 -0.000000211 -0.000001083 -0.000000383 20 6 -0.000000207 -0.000000596 -0.000000353 21 6 -0.000000296 -0.000000841 -0.000000438 22 6 -0.000000407 -0.000000943 -0.000000425 23 6 -0.000000336 -0.000000811 -0.000000481 24 6 -0.000000167 -0.000000596 -0.000000527 25 6 -0.000000138 -0.000000472 -0.000000416 26 6 0.000000195 0.000000487 0.000000200 27 6 0.000000232 0.000000658 0.000000212 28 6 0.000000330 0.000000898 0.000000290 29 6 0.000000346 0.000000987 0.000000365 30 6 0.000000300 0.000000811 0.000000335 31 6 0.000000216 0.000000574 0.000000261 32 1 -0.000000159 -0.000000017 0.000000868 33 1 0.000000020 0.000000388 0.000000760 34 1 0.000000074 0.000000054 -0.000000118 35 1 0.000000081 0.000000153 -0.000000111 36 1 -0.000000210 -0.000000717 -0.000000499 37 1 -0.000000314 -0.000000940 -0.000000422 38 1 -0.000000403 -0.000001172 -0.000000468 39 1 -0.000000121 -0.000000514 -0.000000424 40 1 -0.000000060 -0.000000268 -0.000000375 41 1 0.000000237 0.000000594 0.000000156 42 1 0.000000427 0.000001176 0.000000431 43 1 0.000000303 0.000000874 0.000000396 44 1 -0.000000014 0.000000082 0.000000357 45 1 -0.000000108 -0.000000130 0.000000245 46 1 0.000000188 0.000000312 -0.000000430 47 1 0.000000196 0.000000262 -0.000000563 48 1 0.000000264 0.000000510 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001176 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000025 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= -6.37D-12 DEPred=-4.91D-12 R= 1.30D+00 Trust test= 1.30D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.05768087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 -0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 -0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 -0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 -0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11770 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 -0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 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0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 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 0.000009 0.000004 NO Predicted change in Energy=-2.906309D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974690 6.690760 2 9 0 -2.005713 10.809887 2.800685 3 9 0 2.376886 9.376351 -0.045203 4 8 0 1.082204 8.429154 4.468245 5 7 0 1.113722 11.197463 5.094419 6 7 0 2.110730 10.925700 5.960570 7 7 0 2.709665 12.600574 4.564310 8 7 0 -0.487485 7.381424 6.489829 9 7 0 3.762025 4.214167 11.976209 10 6 0 3.041269 11.791814 5.602525 11 6 0 1.488453 12.192842 4.270748 12 6 0 -0.111225 10.433391 5.111897 13 6 0 -0.056026 9.193826 4.178893 14 6 0 -1.351085 8.339116 4.375553 15 6 0 -1.359635 7.114137 3.454087 16 6 0 -1.472871 7.892048 5.805470 17 6 0 -2.183145 7.278342 8.048180 18 6 0 -0.863339 7.033937 7.768627 19 6 0 2.979136 4.695371 11.264641 20 6 0 0.124099 6.441114 8.680365 21 6 0 -0.114182 6.366111 10.060065 22 6 0 0.815962 5.792554 10.910350 23 6 0 2.015209 5.286091 10.390444 24 6 0 2.268727 5.363301 9.014987 25 6 0 1.329035 5.936192 8.173045 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179773 9.297357 1.971191 28 6 0 1.290970 9.730396 0.659125 29 6 0 0.322975 10.513908 0.051135 30 6 0 -0.795758 10.871927 0.795770 31 6 0 -0.904813 10.438426 2.106544 32 1 0 3.992242 11.844988 6.115372 33 1 0 0.847735 12.585391 3.493338 34 1 0 0.913499 7.994712 5.326201 35 1 0 -2.211899 8.970710 4.138444 36 1 0 -2.733200 7.070676 8.954774 37 1 0 -1.027582 6.775020 10.479591 38 1 0 0.624880 5.741284 11.976806 39 1 0 3.197430 4.972015 8.613619 40 1 0 1.520204 5.990297 7.107170 41 1 0 1.956275 8.687228 2.415418 42 1 0 0.444786 10.833878 -0.977523 43 1 0 -1.585662 11.482756 0.372738 44 1 0 -0.939447 11.086306 4.831002 45 1 0 -0.257529 10.108585 6.143626 46 1 0 -0.475112 6.499507 3.636287 47 1 0 -2.250841 6.507576 3.634404 48 1 0 -1.360413 7.421570 2.405469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436660 3.891311 5.597119 2.838419 0.000000 6 N 5.915078 5.190702 6.208110 3.085067 1.348369 7 N 7.622594 5.343381 5.635066 4.478682 2.190152 8 N 2.553890 5.260148 7.408846 2.765585 4.367287 9 N 9.343900 12.687022 13.156029 9.017598 10.155736 10 C 7.197945 5.855468 6.178406 4.053641 2.080111 11 C 6.593028 4.035200 5.229662 3.790698 1.345227 12 C 4.083229 3.012064 5.822689 2.419819 1.443817 13 C 4.030934 2.883121 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713297 3.808270 5.596805 2.953026 5.047944 16 C 1.735558 4.222136 7.159201 2.933439 4.256974 17 C 1.713547 6.327676 9.523569 4.980241 5.912153 18 C 2.541054 6.343757 8.777351 4.077289 5.328706 19 C 8.184603 11.570418 12.255075 7.983138 9.155797 20 C 3.980310 7.628428 9.477669 4.755231 6.038313 21 C 4.696555 8.719152 10.834362 6.079139 7.036146 22 C 6.070422 9.944956 11.632035 6.965864 7.945235 23 C 6.760362 10.211981 11.214445 6.769179 7.987796 24 C 6.292555 9.303423 9.909758 5.610718 7.123366 25 C 4.977690 7.983464 8.970635 4.472285 6.099613 26 C 5.258509 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645482 3.656408 28 C 7.586999 4.076726 1.341878 4.030659 4.674990 29 C 7.831496 3.615303 2.349865 4.943025 5.150460 30 C 6.916895 2.342547 3.606890 4.793846 4.714920 31 C 5.596668 1.353438 4.065411 3.682803 3.684836 32 H 7.980654 6.930659 6.830537 4.780091 3.122100 33 H 6.782817 3.431377 5.015726 4.275479 2.135545 34 H 4.110055 4.777577 5.736062 0.976365 3.217364 35 H 2.840965 2.283568 6.222893 3.354574 4.114860 36 H 2.448669 7.237661 10.603240 6.044147 6.836046 37 H 4.420604 8.729404 11.363477 6.582070 7.289943 38 H 6.768008 10.807957 12.681164 7.988258 8.796369 39 H 7.118211 9.743903 9.749188 5.797424 7.448679 40 H 4.920738 7.362496 7.959630 3.619916 5.597408 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865273 4.503374 2.593573 5.987102 6.119489 43 H 7.356766 2.554236 4.507039 5.763260 5.446313 44 H 4.151762 2.309873 6.139982 3.358440 2.072980 45 H 3.489191 3.837085 6.765938 2.724385 2.041280 46 H 4.206828 4.649768 5.473892 2.615516 5.169268 47 H 3.464309 4.389197 6.571547 3.936616 5.953736 48 H 4.608593 3.471786 4.877947 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416301 0.000000 9 N 9.162934 11.241687 7.628250 0.000000 10 C 1.320702 1.357182 5.717600 9.927944 0.000000 11 C 2.201903 1.320524 5.654945 11.322655 2.084632 12 C 2.428929 3.599160 3.369684 10.039900 3.467600 13 C 3.296755 4.404943 2.968398 10.008629 4.285966 14 C 4.602919 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920461 3.169829 10.357016 6.772326 16 C 4.697797 6.419058 1.303868 8.888698 5.968821 17 C 6.008219 8.025154 2.305287 7.756521 7.324422 18 C 5.221108 7.349928 1.377438 6.859215 6.524979 19 C 8.228262 10.366257 6.483145 1.162239 9.078707 20 C 5.608520 7.846401 2.461030 5.390397 6.827369 21 C 6.522725 8.777582 3.730523 4.829850 7.698362 22 C 7.247478 9.497761 4.874883 3.508083 8.313611 23 C 7.172036 9.376981 5.086127 2.591339 8.142567 24 C 6.347811 8.507706 4.248052 3.509883 7.318982 25 C 5.513736 7.703447 2.867343 4.832066 6.620244 26 C 4.032513 4.368328 4.425232 11.345274 4.659870 27 C 4.408325 4.469460 5.183497 11.515521 4.782684 28 C 5.496005 5.049859 6.532816 12.830093 5.634731 29 C 6.187654 5.515362 7.205976 13.918376 6.311901 30 C 5.926696 5.429374 6.685877 13.787725 6.218832 31 C 4.917769 4.876469 5.360281 12.567062 5.442895 32 H 2.099795 2.149816 6.334948 9.624543 1.081753 33 H 3.230629 2.148021 6.151670 12.269049 3.144841 34 H 3.229005 5.002065 1.921694 8.162672 4.361392 35 H 5.082052 6.130176 3.320910 10.942715 6.139864 36 H 6.876781 8.915196 3.348994 7.712111 8.177482 37 H 6.891930 9.104650 4.071564 5.633663 8.093797 38 H 8.079666 10.312191 5.833895 3.489092 9.114785 39 H 6.608022 8.650418 4.888183 3.492866 7.456590 40 H 5.101139 7.181693 2.519357 5.646940 6.183462 41 H 4.195559 4.527649 4.927262 10.708769 4.579664 42 H 7.135891 6.242019 8.279488 14.920584 7.138375 43 H 6.722907 6.104803 7.446188 14.699342 6.989611 44 H 3.256578 3.959817 4.084376 10.971969 4.115712 45 H 2.511939 4.184314 2.758649 9.215204 3.742742 46 H 5.628504 6.944569 2.986743 9.629663 6.651281 47 H 6.629794 7.911761 3.467923 10.535653 7.733246 48 H 6.080008 6.931681 4.176794 11.319269 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542724 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204300 4.782148 4.813013 3.912257 4.670205 18 C 6.661860 4.379517 4.266505 3.668016 4.343730 19 C 10.360925 8.962782 8.925029 8.915561 9.256355 20 C 7.374860 5.359815 5.279500 4.930516 5.474341 21 C 8.368717 6.405243 6.525913 6.142992 6.763848 22 C 9.246635 7.484591 7.592202 7.340616 7.878811 23 C 9.242909 7.673296 7.625207 7.538688 7.927444 24 C 8.352201 6.826719 6.592815 6.594154 6.866880 25 C 7.375569 5.627591 5.337024 5.232402 5.557433 26 C 3.298169 2.514032 1.523566 2.534569 2.995633 27 C 3.710401 3.580682 2.532167 3.620004 3.662517 28 C 4.375666 4.720967 3.806714 4.767385 4.656430 29 C 4.688528 5.079993 4.350247 5.121796 5.096048 30 C 4.363245 4.392022 3.848214 4.420223 4.637413 31 C 3.672802 3.108368 2.562049 3.123246 3.615748 32 H 3.129313 4.453988 5.212206 6.623387 7.622727 33 H 1.081194 2.858399 3.576239 4.862506 5.899885 34 H 4.366790 2.653892 1.922023 2.480058 3.073656 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123979 5.740236 5.872314 4.948581 5.669756 37 H 8.615856 6.560147 6.818603 6.309543 7.041517 38 H 10.087204 8.347735 8.555181 8.272377 8.857751 39 H 8.597760 7.282574 6.933647 7.070189 7.209459 40 H 6.820401 5.136513 4.617565 4.606841 4.785551 41 H 3.993799 3.820293 2.723204 3.860303 3.814277 42 H 5.520903 6.127853 5.434079 6.172878 6.060659 43 H 5.014865 5.072943 4.697425 5.095098 5.350760 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730013 4.173125 46 H 6.055757 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752081 10.290041 6.760420 27 C 4.869611 7.232941 6.550392 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983443 8.548521 12.909427 9.544151 30 C 5.868156 8.211951 7.959615 12.727802 9.090934 31 C 4.526454 6.850058 6.606924 11.486448 7.762235 32 H 6.751980 7.919937 7.032504 8.868956 7.123452 33 H 5.723516 7.622177 7.212801 11.277785 8.073478 34 H 2.436187 4.184682 3.169493 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826328 2.738690 2.728249 4.582034 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592373 2.151113 41 H 4.887106 7.130762 6.272196 9.761656 6.903004 42 H 7.638113 10.050432 9.625273 13.927484 10.614803 43 H 6.513101 8.771915 8.660999 13.621290 9.867021 44 H 3.381924 5.137860 5.005709 9.878819 6.125891 45 H 2.550381 3.917346 3.530027 8.124265 4.475604 46 H 2.764064 4.794659 4.184802 8.566127 5.079881 47 H 2.689894 4.481080 4.392496 9.426413 5.577319 48 H 3.434239 5.704172 5.400074 10.234685 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033769 9.075254 9.029448 7.920559 6.709408 27 C 8.700368 9.608568 9.363335 8.141111 7.055686 28 C 10.083181 10.991809 10.722637 9.478816 8.417626 29 C 10.843155 11.851446 11.708759 10.519760 9.377263 30 C 10.324441 11.432516 11.452549 10.358164 9.126906 31 C 8.970359 10.102089 10.183127 9.140833 7.877983 32 H 7.901987 8.349402 8.074901 7.306882 6.800041 33 H 9.095418 10.057620 10.110037 9.201435 8.145131 34 H 5.110571 6.003477 5.847816 4.729493 3.537611 35 H 6.800731 8.070150 8.398354 7.541225 6.166402 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253182 9.046731 8.670194 7.395974 6.411857 42 H 11.920644 12.917982 12.746563 11.537081 10.416436 43 H 11.053941 12.214232 12.317441 11.269095 10.005229 44 H 7.092559 8.250076 8.560367 7.781445 6.545146 45 H 5.418962 6.519368 6.815955 6.094620 4.903528 46 H 6.435292 7.421499 7.300186 6.144105 4.914717 47 H 6.773068 7.928173 8.083024 7.119448 5.808722 48 H 7.826871 8.928790 8.928321 7.816191 6.534861 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632352 5.619132 6.445076 7.211815 7.222878 33 H 3.133955 3.638454 4.047248 4.051565 3.593592 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995286 5.051054 4.097994 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337180 9.144806 10.514347 11.160466 10.517357 38 H 10.054495 10.633245 12.018593 12.848763 12.383750 39 H 8.143534 8.179326 9.463126 10.596755 10.577017 40 H 5.888147 6.118074 7.457759 8.466643 8.308295 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043476 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321165 3.652281 4.735101 5.441109 5.223926 47 H 4.005068 4.724222 5.637666 5.959450 5.405800 48 H 2.663181 3.187432 3.925587 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483075 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432177 4.992602 4.943485 0.000000 35 H 2.826886 7.117660 4.779481 3.483024 0.000000 36 H 7.847483 8.722833 8.547658 5.226739 5.203741 37 H 9.140215 8.363588 9.278198 5.640291 6.814236 38 H 11.037444 9.107729 10.902325 7.027929 8.939598 39 H 9.436741 7.355999 9.471106 5.015990 8.079455 40 H 7.118484 6.432110 7.550316 2.749113 5.623592 41 H 3.368667 5.273165 4.193619 3.168536 4.519165 42 H 3.389583 7.994746 4.818585 6.929466 6.058258 43 H 2.135477 8.013867 4.107963 6.553553 4.569802 44 H 2.800646 5.152355 2.688981 3.638212 2.564082 45 H 4.101927 4.590909 3.792124 2.551069 3.022429 46 H 4.247333 7.394409 6.229634 2.649469 3.061933 47 H 4.426932 8.580166 6.823556 3.884173 2.514479 48 H 3.065673 7.872796 5.720526 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306863 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761545 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808566 10.093133 7.332188 5.429193 42 H 11.086560 12.243679 13.920546 11.572749 9.485730 43 H 9.717748 11.163454 13.134130 11.540357 9.228547 44 H 6.028958 7.106442 9.059740 8.294968 6.099191 45 H 4.822903 5.523245 7.340160 6.664980 4.587924 46 H 5.806161 6.871095 8.446842 6.371392 4.035791 47 H 5.371787 6.958770 8.857350 7.538845 5.152520 48 H 6.700826 8.106803 9.918429 8.081793 5.696708 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491173 6.396892 6.059442 4.762528 4.399947 47 H 4.892508 6.874094 5.986096 4.910842 4.820452 48 H 3.549987 5.132956 4.547084 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918509475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000015 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2094 281. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2792 367. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000053 -0.000000324 -0.000000351 2 9 0.000000150 0.000000412 0.000000247 3 9 0.000000386 0.000001059 0.000000313 4 8 0.000000108 0.000000227 -0.000000006 5 7 -0.000000039 0.000000142 0.000000559 6 7 -0.000000080 -0.000000075 0.000000576 7 7 -0.000000062 0.000000192 0.000000890 8 7 -0.000000016 -0.000000230 -0.000000242 9 7 -0.000000369 -0.000001105 -0.000000516 10 6 -0.000000133 0.000000085 0.000000851 11 6 0.000000004 0.000000235 0.000000715 12 6 -0.000000040 0.000000051 0.000000307 13 6 0.000000098 0.000000203 0.000000094 14 6 0.000000100 0.000000114 -0.000000174 15 6 0.000000185 0.000000323 -0.000000397 16 6 -0.000000077 -0.000000045 -0.000000239 17 6 -0.000000144 -0.000000526 -0.000000434 18 6 -0.000000138 -0.000000466 -0.000000346 19 6 -0.000000415 -0.000000913 -0.000000571 20 6 -0.000000173 -0.000000589 -0.000000419 21 6 -0.000000269 -0.000000870 -0.000000410 22 6 -0.000000295 -0.000001007 -0.000000487 23 6 -0.000000261 -0.000000873 -0.000000457 24 6 -0.000000182 -0.000000591 -0.000000353 25 6 -0.000000125 -0.000000461 -0.000000367 26 6 0.000000153 0.000000493 0.000000180 27 6 0.000000264 0.000000658 0.000000189 28 6 0.000000333 0.000000909 0.000000281 29 6 0.000000362 0.000000981 0.000000363 30 6 0.000000288 0.000000819 0.000000341 31 6 0.000000178 0.000000588 0.000000246 32 1 -0.000000145 -0.000000013 0.000000888 33 1 0.000000044 0.000000363 0.000000781 34 1 -0.000000018 0.000000027 0.000000013 35 1 0.000000097 0.000000182 -0.000000111 36 1 -0.000000236 -0.000000725 -0.000000508 37 1 -0.000000350 -0.000000971 -0.000000420 38 1 -0.000000428 -0.000001195 -0.000000504 39 1 -0.000000150 -0.000000471 -0.000000427 40 1 -0.000000041 -0.000000259 -0.000000376 41 1 0.000000223 0.000000603 0.000000155 42 1 0.000000423 0.000001173 0.000000432 43 1 0.000000307 0.000000869 0.000000391 44 1 -0.000000038 0.000000083 0.000000375 45 1 -0.000000088 -0.000000154 0.000000248 46 1 0.000000204 0.000000306 -0.000000430 47 1 0.000000196 0.000000259 -0.000000564 48 1 0.000000263 0.000000507 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001195 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000027 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= -1.59D-11 DEPred=-2.91D-12 R= 5.48D+00 Trust test= 5.48D+00 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.67780810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.323898D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974697 6.690764 2 9 0 -2.005713 10.809887 2.800683 3 9 0 2.376882 9.376343 -0.045206 4 8 0 1.082204 8.429159 4.468247 5 7 0 1.113724 11.197466 5.094416 6 7 0 2.110726 10.925709 5.960576 7 7 0 2.709674 12.600567 4.564303 8 7 0 -0.487484 7.381429 6.489832 9 7 0 3.762024 4.214159 11.976205 10 6 0 3.041269 11.791817 5.602529 11 6 0 1.488463 12.192836 4.270737 12 6 0 -0.111225 10.433396 5.111894 13 6 0 -0.056027 9.193829 4.178893 14 6 0 -1.351085 8.339120 4.375556 15 6 0 -1.359636 7.114139 3.454092 16 6 0 -1.472871 7.892055 5.805474 17 6 0 -2.183144 7.278347 8.048183 18 6 0 -0.863338 7.033941 7.768630 19 6 0 2.979136 4.695365 11.264639 20 6 0 0.124100 6.441115 8.680367 21 6 0 -0.114191 6.366090 10.060064 22 6 0 0.815953 5.792530 10.910348 23 6 0 2.015209 5.286087 10.390443 24 6 0 2.268736 5.363319 9.014989 25 6 0 1.329044 5.936212 8.173048 26 6 0 0.063084 9.648903 2.729764 27 6 0 1.179771 9.297355 1.971190 28 6 0 1.290967 9.730390 0.659123 29 6 0 0.322972 10.513901 0.051131 30 6 0 -0.795761 10.871922 0.795766 31 6 0 -0.904815 10.438424 2.106542 32 1 0 3.992239 11.844994 6.115382 33 1 0 0.847751 12.585378 3.493320 34 1 0 0.913498 7.994717 5.326204 35 1 0 -2.211899 8.970714 4.138447 36 1 0 -2.733200 7.070683 8.954777 37 1 0 -1.027598 6.774982 10.479590 38 1 0 0.624863 5.741243 11.976801 39 1 0 3.197446 4.972048 8.613622 40 1 0 1.520220 5.990333 7.107175 41 1 0 1.956273 8.687227 2.415417 42 1 0 0.444782 10.833869 -0.977528 43 1 0 -1.585664 11.482751 0.372734 44 1 0 -0.939446 11.086312 4.830998 45 1 0 -0.257529 10.108592 6.143624 46 1 0 -0.475113 6.499510 3.636292 47 1 0 -2.250842 6.507578 3.634411 48 1 0 -1.360416 7.421571 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436660 3.891313 5.597122 2.838417 0.000000 6 N 5.915074 5.190704 6.208123 3.085071 1.348369 7 N 7.622594 5.343385 5.635064 4.478675 2.190152 8 N 2.553890 5.260149 7.408846 2.765585 4.367287 9 N 9.343900 12.687026 13.156028 9.017599 10.155742 10 C 7.197942 5.855472 6.178417 4.053641 2.080111 11 C 6.593030 4.035204 5.229654 3.790689 1.345227 12 C 4.083230 3.012064 5.822690 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494205 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713296 3.808268 5.596804 2.953027 5.047944 16 C 1.735557 4.222136 7.159201 2.933438 4.256974 17 C 1.713547 6.327678 9.523569 4.980241 5.912155 18 C 2.541054 6.343759 8.777351 4.077289 5.328708 19 C 8.184604 11.570421 12.255074 7.983139 9.155803 20 C 3.980310 7.628430 9.477669 4.755232 6.038317 21 C 4.696554 8.719162 10.834368 6.079146 7.036165 22 C 6.070422 9.944965 11.632040 6.965871 7.945254 23 C 6.760362 10.211985 11.214444 6.769180 7.987802 24 C 6.292556 9.303419 9.909752 5.610712 7.123357 25 C 4.977692 7.983459 8.970628 4.472277 6.099601 26 C 5.258509 2.373359 3.623314 2.355569 3.015538 27 C 6.417899 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341878 4.030660 4.674993 29 C 7.831496 3.615303 2.349865 4.943025 5.150464 30 C 6.916896 2.342547 3.606890 4.793846 4.714923 31 C 5.596669 1.353438 4.065411 3.682804 3.684839 32 H 7.980649 6.930664 6.830553 4.780093 3.122100 33 H 6.782822 3.431381 5.015706 4.275467 2.135545 34 H 4.110053 4.777576 5.736063 0.976366 3.217362 35 H 2.840965 2.283568 6.222892 3.354573 4.114860 36 H 2.448668 7.237663 10.603240 6.044147 6.836048 37 H 4.420603 8.729420 11.363489 6.582082 7.289974 38 H 6.768008 10.807970 12.681173 7.988268 8.796396 39 H 7.118212 9.743895 9.749176 5.797413 7.448660 40 H 4.920740 7.362485 7.959616 3.619899 5.597381 41 H 6.556614 4.511258 2.589683 2.246043 3.766726 42 H 8.865273 4.503374 2.593572 5.987103 6.119493 43 H 7.356767 2.554236 4.507039 5.763261 5.446317 44 H 4.151765 2.309873 6.139982 3.358440 2.072981 45 H 3.489190 3.837084 6.765939 2.724384 2.041279 46 H 4.206828 4.649766 5.473889 2.615517 5.169267 47 H 3.464307 4.389197 6.571546 3.936616 5.953736 48 H 4.608592 3.471784 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416298 0.000000 9 N 9.162940 11.241689 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927948 0.000000 11 C 2.201903 1.320524 5.654943 11.322659 2.084632 12 C 2.428929 3.599160 3.369687 10.039907 3.467600 13 C 3.296759 4.404941 2.968399 10.008632 4.285968 14 C 4.602920 5.889425 2.476519 10.046346 5.720084 15 C 5.731835 6.920458 3.169828 10.357012 6.772327 16 C 4.697795 6.419055 1.303868 8.888699 5.968819 17 C 6.008217 8.025155 2.305286 7.756522 7.324420 18 C 5.221108 7.349928 1.377438 6.859216 6.524978 19 C 8.228268 10.366259 6.483145 1.162239 9.078711 20 C 5.608522 7.846402 2.461030 5.390397 6.827370 21 C 6.522742 8.777602 3.730525 4.829850 7.698380 22 C 7.247495 9.497780 4.874885 3.508082 8.313628 23 C 7.172041 9.376982 5.086127 2.591339 8.142570 24 C 6.347801 8.507690 4.248050 3.509883 7.318967 25 C 5.513722 7.703428 2.867341 4.832066 6.620227 26 C 4.032520 4.368328 4.425232 11.345276 4.659876 27 C 4.408335 4.469457 5.183497 11.515522 4.782692 28 C 5.496017 5.049859 6.532816 12.830093 5.634741 29 C 6.187665 5.515364 7.205976 13.918377 6.311911 30 C 5.926704 5.429379 6.685878 13.787727 6.218840 31 C 4.917775 4.876472 5.360282 12.567065 5.442901 32 H 2.099795 2.149816 6.334946 9.624546 1.081753 33 H 3.230629 2.148021 6.151669 12.269053 3.144841 34 H 3.229009 5.002059 1.921693 8.162674 4.361392 35 H 5.082051 6.130176 3.320910 10.942716 6.139864 36 H 6.876779 8.915198 3.348994 7.712113 8.177480 37 H 6.891959 9.104683 4.071568 5.633662 8.093827 38 H 8.079692 10.312220 5.833897 3.489092 9.114813 39 H 6.608002 8.650387 4.888181 3.492866 7.456563 40 H 5.101110 7.181657 2.519352 5.646940 6.183427 41 H 4.195570 4.527643 4.927262 10.708769 4.579670 42 H 7.135902 6.242023 8.279488 14.920585 7.138386 43 H 6.722914 6.104809 7.446189 14.699345 6.989620 44 H 3.256576 3.959819 4.084380 10.971978 4.115712 45 H 2.511935 4.184314 2.758652 9.215213 3.742740 46 H 5.628508 6.944564 2.986742 9.629659 6.651282 47 H 6.629796 7.911759 3.467921 10.535647 7.733247 48 H 6.080014 6.931680 4.176793 11.319266 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204304 4.782152 4.813014 3.912257 4.670203 18 C 6.661862 4.379522 4.266506 3.668016 4.343728 19 C 10.360928 8.962790 8.925032 8.915561 9.256352 20 C 7.374863 5.359821 5.279502 4.930516 5.474338 21 C 8.368737 6.405261 6.525922 6.142995 6.763843 22 C 9.246653 7.484608 7.592211 7.340618 7.878806 23 C 9.242913 7.673303 7.625209 7.538688 7.927441 24 C 8.352188 6.826715 6.592811 6.594152 6.866879 25 C 7.375553 5.627584 5.337019 5.232400 5.557433 26 C 3.298165 2.514032 1.523567 2.534569 2.995633 27 C 3.710393 3.580683 2.532167 3.620004 3.662516 28 C 4.375660 4.720968 3.806715 4.767384 4.656429 29 C 4.688525 5.079993 4.350247 5.121795 5.096047 30 C 4.363245 4.392022 3.848214 4.420222 4.637411 31 C 3.672802 3.108368 2.562049 3.123245 3.615747 32 H 3.129313 4.453988 5.212208 6.623387 7.622730 33 H 1.081193 2.858399 3.576231 4.862502 5.899877 34 H 4.366783 2.653892 1.922022 2.480057 3.073655 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123984 5.740239 5.872315 4.948580 5.669753 37 H 8.615889 6.560175 6.818618 6.309549 7.041512 38 H 10.087233 8.347758 8.555193 8.272380 8.857745 39 H 8.597735 7.282563 6.933638 7.070185 7.209459 40 H 6.820369 5.136494 4.617551 4.606836 4.785554 41 H 3.993789 3.820294 2.723204 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060657 43 H 5.014868 5.072944 4.697425 5.095098 5.350759 44 H 2.726357 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176594 2.730012 4.173125 46 H 6.055750 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760422 27 C 4.869611 7.232941 6.550393 10.525409 7.367877 28 C 6.123987 8.525267 7.902972 11.860791 8.747644 29 C 6.573552 8.983444 8.548522 12.909428 9.544152 30 C 5.868156 8.211952 7.959616 12.727804 9.090936 31 C 4.526454 6.850059 6.606925 11.486451 7.762237 32 H 6.751977 7.919933 7.032502 8.868958 7.123451 33 H 5.723515 7.622184 7.212805 11.277789 8.073481 34 H 2.436185 4.184681 3.169492 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699544 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032293 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761656 6.903004 42 H 7.638113 10.050432 9.625274 13.927485 10.614803 43 H 6.513101 8.771916 8.661001 13.621292 9.867023 44 H 3.381926 5.137866 5.005715 9.878827 6.125898 45 H 2.550380 3.917349 3.530032 8.124274 4.475611 46 H 2.764064 4.794658 4.184800 8.566123 5.079878 47 H 2.689893 4.481076 4.392492 9.426407 5.577314 48 H 3.434239 5.704170 5.400072 10.234682 6.522220 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033778 9.075262 9.029450 7.920555 6.709402 27 C 8.700376 9.608575 9.363336 8.141105 7.055680 28 C 10.083188 10.991815 10.722637 9.478810 8.417620 29 C 10.843162 11.851453 11.708760 10.519754 9.377257 30 C 10.324450 11.432524 11.452551 10.358159 9.126901 31 C 8.970368 10.102097 10.183130 9.140829 7.877978 32 H 7.902004 8.349419 8.074902 7.306866 6.800022 33 H 9.095439 10.057639 10.110040 9.201422 8.145116 34 H 5.110577 6.003483 5.847817 4.729488 3.537605 35 H 6.800735 8.070154 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253188 9.046736 8.670194 7.395968 6.411849 42 H 11.920651 12.917989 12.746563 11.537075 10.416430 43 H 11.053950 12.214240 12.317444 11.269091 10.005224 44 H 7.092578 8.250093 8.560375 7.781443 6.545141 45 H 5.418982 6.519387 6.815964 6.094618 4.903523 46 H 6.435287 7.421493 7.300182 6.144105 4.914718 47 H 6.773057 7.928163 8.083019 7.119447 5.808723 48 H 7.826868 8.928787 8.928318 7.816190 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632360 5.619143 6.445089 7.211828 7.222888 33 H 3.133944 3.638436 4.047230 4.051552 3.593585 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051054 4.097994 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337195 9.144819 10.514360 11.160480 10.517372 38 H 10.054506 10.633255 12.018604 12.848774 12.383762 39 H 8.143524 8.179315 9.463115 10.596744 10.577007 40 H 5.888133 6.118059 7.457746 8.466630 8.308283 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652279 4.735099 5.441107 5.223924 47 H 4.005067 4.724221 5.637666 5.959449 5.405799 48 H 2.663180 3.187432 3.925587 4.235473 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483083 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432177 4.992602 4.943476 0.000000 35 H 2.826885 7.117659 4.779481 3.483022 0.000000 36 H 7.847484 8.722829 8.547666 5.226738 5.203740 37 H 9.140231 8.363617 9.278233 5.640301 6.814243 38 H 11.037456 9.107756 10.902354 7.027937 8.939603 39 H 9.436732 7.355969 9.471080 5.015981 8.079451 40 H 7.118472 6.432075 7.550284 2.749096 5.623587 41 H 3.368667 5.273176 4.193600 3.168537 4.519165 42 H 3.389583 7.994760 4.818573 6.929467 6.058258 43 H 2.135477 8.013877 4.107962 6.553553 4.569802 44 H 2.800646 5.152354 2.688988 3.638212 2.564082 45 H 4.101927 4.590906 3.792127 2.551069 3.022427 46 H 4.247331 7.394411 6.229623 2.649469 3.061933 47 H 4.426932 8.580167 6.823550 3.884172 2.514479 48 H 3.065671 7.872802 5.720518 3.745643 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306853 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300255 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473736 0.000000 41 H 8.207777 8.808578 10.093143 7.332176 5.429178 42 H 11.086560 12.243693 13.920557 11.572738 9.485717 43 H 9.717749 11.163470 13.134143 11.540348 9.228536 44 H 6.028963 7.106471 9.059764 8.294959 6.099175 45 H 4.822906 5.523275 7.340184 6.664970 4.587906 46 H 5.806159 6.871089 8.446835 6.371393 4.035796 47 H 5.371783 6.958757 8.857337 7.538848 5.152528 48 H 6.700823 8.106799 9.918424 8.081792 5.696710 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522264 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491171 6.396890 6.059440 4.762528 4.399947 47 H 4.892507 6.874093 5.986096 4.910843 4.820451 48 H 3.549988 5.132954 4.547082 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917497067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000020 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3166 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1615 1399. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000145 -0.000000302 -0.000000351 2 9 0.000000125 0.000000426 0.000000232 3 9 0.000000408 0.000001059 0.000000306 4 8 0.000000034 0.000000160 0.000000106 5 7 -0.000000041 0.000000014 0.000000532 6 7 -0.000000137 0.000000023 0.000000559 7 7 -0.000000019 0.000000288 0.000000955 8 7 -0.000000105 -0.000000185 -0.000000290 9 7 -0.000000388 -0.000001067 -0.000000539 10 6 -0.000000076 -0.000000025 0.000000762 11 6 -0.000000066 0.000000254 0.000000808 12 6 -0.000000001 0.000000053 0.000000324 13 6 0.000000058 0.000000255 0.000000097 14 6 0.000000069 0.000000204 -0.000000146 15 6 0.000000201 0.000000310 -0.000000377 16 6 0.000000128 -0.000000208 -0.000000249 17 6 -0.000000167 -0.000000566 -0.000000404 18 6 -0.000000122 -0.000000434 -0.000000412 19 6 -0.000000210 -0.000001086 -0.000000384 20 6 -0.000000205 -0.000000597 -0.000000352 21 6 -0.000000310 -0.000000829 -0.000000466 22 6 -0.000000410 -0.000000940 -0.000000423 23 6 -0.000000331 -0.000000813 -0.000000474 24 6 -0.000000178 -0.000000588 -0.000000551 25 6 -0.000000148 -0.000000472 -0.000000425 26 6 0.000000200 0.000000491 0.000000191 27 6 0.000000216 0.000000661 0.000000229 28 6 0.000000329 0.000000892 0.000000309 29 6 0.000000345 0.000000992 0.000000357 30 6 0.000000291 0.000000815 0.000000341 31 6 0.000000241 0.000000551 0.000000270 32 1 -0.000000134 -0.000000017 0.000000880 33 1 0.000000027 0.000000385 0.000000767 34 1 0.000000079 0.000000067 -0.000000145 35 1 0.000000075 0.000000151 -0.000000116 36 1 -0.000000211 -0.000000721 -0.000000485 37 1 -0.000000315 -0.000000935 -0.000000424 38 1 -0.000000404 -0.000001169 -0.000000459 39 1 -0.000000121 -0.000000518 -0.000000426 40 1 -0.000000067 -0.000000270 -0.000000359 41 1 0.000000231 0.000000599 0.000000149 42 1 0.000000428 0.000001178 0.000000424 43 1 0.000000298 0.000000878 0.000000395 44 1 -0.000000007 0.000000071 0.000000358 45 1 -0.000000110 -0.000000118 0.000000233 46 1 0.000000185 0.000000313 -0.000000430 47 1 0.000000194 0.000000260 -0.000000564 48 1 0.000000264 0.000000508 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001178 RMS 0.000000451 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 0.000000028 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= 5.64D-11 DEPred=-5.32D-12 R=-1.06D+01 Trust test=-1.06D+01 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.53567419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-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 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 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2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 -0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 -0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 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D85 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.696062D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974689 6.690759 2 9 0 -2.005712 10.809887 2.800685 3 9 0 2.376885 9.376350 -0.045203 4 8 0 1.082204 8.429154 4.468245 5 7 0 1.113723 11.197463 5.094419 6 7 0 2.110730 10.925699 5.960570 7 7 0 2.709666 12.600572 4.564310 8 7 0 -0.487485 7.381424 6.489829 9 7 0 3.762025 4.214168 11.976209 10 6 0 3.041269 11.791813 5.602525 11 6 0 1.488454 12.192841 4.270748 12 6 0 -0.111225 10.433391 5.111897 13 6 0 -0.056027 9.193826 4.178893 14 6 0 -1.351086 8.339116 4.375553 15 6 0 -1.359635 7.114137 3.454087 16 6 0 -1.472872 7.892048 5.805470 17 6 0 -2.183145 7.278341 8.048179 18 6 0 -0.863339 7.033937 7.768627 19 6 0 2.979136 4.695372 11.264642 20 6 0 0.124099 6.441114 8.680365 21 6 0 -0.114183 6.366110 10.060065 22 6 0 0.815961 5.792553 10.910350 23 6 0 2.015209 5.286092 10.390444 24 6 0 2.268728 5.363304 9.014987 25 6 0 1.329036 5.936194 8.173045 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179773 9.297357 1.971191 28 6 0 1.290970 9.730396 0.659125 29 6 0 0.322975 10.513908 0.051134 30 6 0 -0.795759 10.871927 0.795770 31 6 0 -0.904813 10.438426 2.106544 32 1 0 3.992242 11.844986 6.115373 33 1 0 0.847737 12.585390 3.493338 34 1 0 0.913499 7.994712 5.326201 35 1 0 -2.211899 8.970710 4.138445 36 1 0 -2.733201 7.070675 8.954774 37 1 0 -1.027584 6.775017 10.479591 38 1 0 0.624878 5.741281 11.976805 39 1 0 3.197432 4.972019 8.613619 40 1 0 1.520206 5.990300 7.107170 41 1 0 1.956274 8.687228 2.415417 42 1 0 0.444785 10.833878 -0.977524 43 1 0 -1.585662 11.482757 0.372738 44 1 0 -0.939447 11.086306 4.831002 45 1 0 -0.257529 10.108585 6.143626 46 1 0 -0.475113 6.499507 3.636287 47 1 0 -2.250841 6.507576 3.634404 48 1 0 -1.360414 7.421570 2.405470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436661 3.891311 5.597120 2.838419 0.000000 6 N 5.915078 5.190702 6.208111 3.085067 1.348369 7 N 7.622595 5.343381 5.635066 4.478682 2.190152 8 N 2.553890 5.260148 7.408846 2.765585 4.367286 9 N 9.343900 12.687022 13.156029 9.017598 10.155735 10 C 7.197945 5.855469 6.178407 4.053641 2.080111 11 C 6.593028 4.035200 5.229662 3.790697 1.345227 12 C 4.083230 3.012064 5.822689 2.419819 1.443817 13 C 4.030934 2.883121 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713296 3.808270 5.596805 2.953026 5.047944 16 C 1.735558 4.222136 7.159201 2.933439 4.256974 17 C 1.713547 6.327677 9.523569 4.980241 5.912153 18 C 2.541054 6.343757 8.777351 4.077289 5.328706 19 C 8.184603 11.570418 12.255075 7.983138 9.155796 20 C 3.980310 7.628428 9.477669 4.755231 6.038313 21 C 4.696555 8.719153 10.834362 6.079140 7.036147 22 C 6.070422 9.944956 11.632035 6.965865 7.945236 23 C 6.760362 10.211981 11.214445 6.769179 7.987795 24 C 6.292555 9.303422 9.909758 5.610717 7.123364 25 C 4.977691 7.983463 8.970634 4.472284 6.099611 26 C 5.258509 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645482 3.656408 28 C 7.586999 4.076726 1.341879 4.030659 4.674990 29 C 7.831496 3.615303 2.349865 4.943025 5.150461 30 C 6.916895 2.342547 3.606890 4.793846 4.714921 31 C 5.596668 1.353438 4.065411 3.682803 3.684836 32 H 7.980654 6.930660 6.830538 4.780090 3.122100 33 H 6.782818 3.431377 5.015726 4.275479 2.135545 34 H 4.110055 4.777577 5.736062 0.976365 3.217363 35 H 2.840965 2.283568 6.222893 3.354574 4.114860 36 H 2.448669 7.237662 10.603240 6.044147 6.836047 37 H 4.420604 8.729405 11.363478 6.582070 7.289945 38 H 6.768008 10.807958 12.681165 7.988259 8.796370 39 H 7.118211 9.743902 9.749187 5.797423 7.448676 40 H 4.920739 7.362495 7.959628 3.619915 5.597405 41 H 6.556614 4.511258 2.589683 2.246042 3.766726 42 H 8.865273 4.503374 2.593573 5.987102 6.119490 43 H 7.356767 2.554236 4.507039 5.763260 5.446314 44 H 4.151763 2.309873 6.139982 3.358440 2.072980 45 H 3.489191 3.837085 6.765938 2.724385 2.041279 46 H 4.206828 4.649768 5.473891 2.615517 5.169268 47 H 3.464308 4.389197 6.571547 3.936616 5.953736 48 H 4.608593 3.471786 4.877947 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416300 0.000000 9 N 9.162932 11.241685 7.628251 0.000000 10 C 1.320702 1.357182 5.717600 9.927942 0.000000 11 C 2.201903 1.320524 5.654944 11.322654 2.084632 12 C 2.428929 3.599160 3.369684 10.039899 3.467600 13 C 3.296755 4.404943 2.968398 10.008629 4.285966 14 C 4.602919 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920461 3.169829 10.357016 6.772326 16 C 4.697797 6.419058 1.303868 8.888699 5.968821 17 C 6.008219 8.025154 2.305287 7.756521 7.324422 18 C 5.221107 7.349928 1.377438 6.859215 6.524978 19 C 8.228261 10.366256 6.483145 1.162239 9.078706 20 C 5.608519 7.846400 2.461030 5.390397 6.827368 21 C 6.522725 8.777583 3.730523 4.829850 7.698363 22 C 7.247478 9.497762 4.874884 3.508083 8.313611 23 C 7.172034 9.376979 5.086127 2.591339 8.142566 24 C 6.347808 8.507703 4.248052 3.509883 7.318979 25 C 5.513733 7.703444 2.867343 4.832066 6.620241 26 C 4.032513 4.368329 4.425231 11.345274 4.659871 27 C 4.408325 4.469460 5.183497 11.515521 4.782685 28 C 5.496006 5.049860 6.532816 12.830093 5.634732 29 C 6.187655 5.515362 7.205976 13.918376 6.311902 30 C 5.926697 5.429375 6.685877 13.787725 6.218832 31 C 4.917769 4.876469 5.360281 12.567062 5.442895 32 H 2.099795 2.149816 6.334947 9.624541 1.081753 33 H 3.230629 2.148021 6.151670 12.269048 3.144841 34 H 3.229005 5.002064 1.921694 8.162672 4.361392 35 H 5.082052 6.130177 3.320910 10.942715 6.139864 36 H 6.876782 8.915197 3.348994 7.712111 8.177482 37 H 6.891932 9.104652 4.071564 5.633663 8.093799 38 H 8.079667 10.312192 5.833895 3.489092 9.114786 39 H 6.608018 8.650414 4.888183 3.492866 7.456586 40 H 5.101135 7.181689 2.519356 5.646940 6.183457 41 H 4.195560 4.527649 4.927262 10.708769 4.579664 42 H 7.135892 6.242020 8.279488 14.920584 7.138376 43 H 6.722908 6.104803 7.446188 14.699342 6.989612 44 H 3.256578 3.959817 4.084376 10.971969 4.115712 45 H 2.511938 4.184314 2.758649 9.215204 3.742742 46 H 5.628504 6.944569 2.986743 9.629663 6.651281 47 H 6.629794 7.911761 3.467923 10.535654 7.733246 48 H 6.080008 6.931681 4.176794 11.319269 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542724 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204301 4.782149 4.813013 3.912257 4.670205 18 C 6.661860 4.379518 4.266505 3.668016 4.343730 19 C 10.360924 8.962782 8.925029 8.915562 9.256356 20 C 7.374860 5.359815 5.279500 4.930516 5.474341 21 C 8.368718 6.405244 6.525913 6.142992 6.763848 22 C 9.246635 7.484592 7.592203 7.340617 7.878811 23 C 9.242908 7.673296 7.625207 7.538688 7.927444 24 C 8.352199 6.826718 6.592814 6.594154 6.866881 25 C 7.375566 5.627589 5.337023 5.232402 5.557434 26 C 3.298169 2.514032 1.523566 2.534569 2.995633 27 C 3.710401 3.580682 2.532167 3.620004 3.662516 28 C 4.375667 4.720967 3.806714 4.767384 4.656429 29 C 4.688528 5.079993 4.350247 5.121796 5.096048 30 C 4.363246 4.392022 3.848214 4.420222 4.637412 31 C 3.672802 3.108368 2.562049 3.123246 3.615748 32 H 3.129313 4.453988 5.212205 6.623387 7.622727 33 H 1.081194 2.858399 3.576238 4.862506 5.899885 34 H 4.366789 2.653892 1.922023 2.480059 3.073656 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123980 5.740237 5.872314 4.948580 5.669755 37 H 8.615858 6.560149 6.818604 6.309544 7.041517 38 H 10.087205 8.347737 8.555182 8.272377 8.857751 39 H 8.597757 7.282572 6.933646 7.070189 7.209460 40 H 6.820398 5.136510 4.617564 4.606841 4.785552 41 H 3.993799 3.820293 2.723204 3.860303 3.814277 42 H 5.520904 6.127853 5.434079 6.172878 6.060658 43 H 5.014866 5.072943 4.697425 5.095098 5.350760 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730013 4.173125 46 H 6.055757 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941787 3.762217 2.451889 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290041 6.760420 27 C 4.869611 7.232941 6.550392 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983443 8.548521 12.909427 9.544151 30 C 5.868156 8.211952 7.959615 12.727802 9.090934 31 C 4.526454 6.850058 6.606924 11.486448 7.762235 32 H 6.751980 7.919937 7.032504 8.868954 7.123451 33 H 5.723516 7.622178 7.212802 11.277785 8.073477 34 H 2.436187 4.184682 3.169493 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738690 2.728249 4.582034 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592373 2.151113 41 H 4.887106 7.130762 6.272196 9.761656 6.903004 42 H 7.638113 10.050432 9.625273 13.927484 10.614803 43 H 6.513101 8.771915 8.660999 13.621290 9.867021 44 H 3.381925 5.137861 5.005709 9.878819 6.125891 45 H 2.550381 3.917347 3.530027 8.124265 4.475604 46 H 2.764064 4.794659 4.184802 8.566128 5.079881 47 H 2.689894 4.481080 4.392496 9.426414 5.577319 48 H 3.434239 5.704172 5.400074 10.234685 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033770 9.075254 9.029448 7.920559 6.709407 27 C 8.700369 9.608568 9.363335 8.141110 7.055686 28 C 10.083181 10.991809 10.722637 9.478816 8.417625 29 C 10.843155 11.851447 11.708759 10.519759 9.377263 30 C 10.324442 11.432516 11.452549 10.358163 9.126906 31 C 8.970359 10.102089 10.183127 9.140833 7.877983 32 H 7.901987 8.349402 8.074899 7.306879 6.800038 33 H 9.095419 10.057620 10.110036 9.201433 8.145129 34 H 5.110572 6.003478 5.847816 4.729493 3.537611 35 H 6.800731 8.070150 8.398354 7.541225 6.166402 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147212 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253182 9.046731 8.670194 7.395974 6.411856 42 H 11.920644 12.917983 12.746563 11.537081 10.416435 43 H 11.053941 12.214232 12.317441 11.269095 10.005229 44 H 7.092560 8.250076 8.560367 7.781445 6.545145 45 H 5.418963 6.519369 6.815955 6.094619 4.903527 46 H 6.435292 7.421500 7.300187 6.144106 4.914718 47 H 6.773067 7.928173 8.083025 7.119449 5.808723 48 H 7.826871 8.928790 8.928321 7.816192 6.534861 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632353 5.619132 6.445077 7.211816 7.222879 33 H 3.133955 3.638453 4.047247 4.051565 3.593592 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038208 4.995286 5.051054 4.097994 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337181 9.144807 10.514348 11.160467 10.517358 38 H 10.054495 10.633245 12.018594 12.848764 12.383751 39 H 8.143533 8.179325 9.463125 10.596754 10.577016 40 H 5.888146 6.118072 7.457758 8.466642 8.308294 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043476 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321165 3.652281 4.735101 5.441109 5.223926 47 H 4.005068 4.724222 5.637666 5.959450 5.405799 48 H 2.663181 3.187432 3.925587 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483076 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432177 4.992601 4.943485 0.000000 35 H 2.826886 7.117660 4.779482 3.483024 0.000000 36 H 7.847483 8.722833 8.547659 5.226740 5.203741 37 H 9.140216 8.363590 9.278200 5.640292 6.814236 38 H 11.037445 9.107730 10.902326 7.027929 8.939598 39 H 9.436740 7.355994 9.471103 5.015989 8.079455 40 H 7.118483 6.432105 7.550312 2.749111 5.623592 41 H 3.368667 5.273166 4.193619 3.168536 4.519165 42 H 3.389583 7.994747 4.818585 6.929466 6.058258 43 H 2.135477 8.013868 4.107964 6.553553 4.569802 44 H 2.800646 5.152355 2.688982 3.638212 2.564082 45 H 4.101927 4.590909 3.792124 2.551069 3.022429 46 H 4.247333 7.394408 6.229634 2.649470 3.061933 47 H 4.426932 8.580166 6.823556 3.884173 2.514479 48 H 3.065672 7.872796 5.720526 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306862 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761545 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808567 10.093134 7.332187 5.429192 42 H 11.086560 12.243680 13.920546 11.572748 9.485729 43 H 9.717749 11.163455 13.134131 11.540356 9.228546 44 H 6.028959 7.106444 9.059741 8.294967 6.099189 45 H 4.822903 5.523247 7.340161 6.664979 4.587922 46 H 5.806160 6.871095 8.446842 6.371393 4.035792 47 H 5.371786 6.958769 8.857349 7.538847 5.152521 48 H 6.700825 8.106802 9.918429 8.081794 5.696709 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491173 6.396892 6.059442 4.762528 4.399947 47 H 4.892508 6.874094 5.986096 4.910842 4.820452 48 H 3.549987 5.132955 4.547083 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918554452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000019 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2769. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2415 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2769. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3636 725. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000038 -0.000000333 -0.000000347 2 9 0.000000147 0.000000412 0.000000246 3 9 0.000000391 0.000001059 0.000000308 4 8 0.000000104 0.000000223 -0.000000004 5 7 -0.000000044 0.000000125 0.000000597 6 7 -0.000000086 -0.000000082 0.000000542 7 7 -0.000000026 0.000000196 0.000000904 8 7 -0.000000043 -0.000000207 -0.000000292 9 7 -0.000000381 -0.000001101 -0.000000527 10 6 -0.000000139 0.000000105 0.000000842 11 6 -0.000000000 0.000000230 0.000000718 12 6 -0.000000040 0.000000050 0.000000310 13 6 0.000000089 0.000000205 0.000000084 14 6 0.000000103 0.000000103 -0.000000169 15 6 0.000000187 0.000000324 -0.000000391 16 6 -0.000000043 -0.000000048 -0.000000244 17 6 -0.000000176 -0.000000519 -0.000000409 18 6 -0.000000140 -0.000000468 -0.000000340 19 6 -0.000000403 -0.000000916 -0.000000560 20 6 -0.000000166 -0.000000598 -0.000000413 21 6 -0.000000276 -0.000000865 -0.000000398 22 6 -0.000000279 -0.000001012 -0.000000492 23 6 -0.000000264 -0.000000873 -0.000000455 24 6 -0.000000185 -0.000000594 -0.000000336 25 6 -0.000000125 -0.000000459 -0.000000380 26 6 0.000000163 0.000000490 0.000000171 27 6 0.000000256 0.000000662 0.000000191 28 6 0.000000324 0.000000910 0.000000290 29 6 0.000000369 0.000000978 0.000000360 30 6 0.000000284 0.000000820 0.000000346 31 6 0.000000184 0.000000587 0.000000247 32 1 -0.000000152 -0.000000014 0.000000881 33 1 0.000000038 0.000000371 0.000000779 34 1 -0.000000016 0.000000026 0.000000019 35 1 0.000000097 0.000000186 -0.000000111 36 1 -0.000000235 -0.000000727 -0.000000508 37 1 -0.000000345 -0.000000964 -0.000000419 38 1 -0.000000425 -0.000001185 -0.000000502 39 1 -0.000000151 -0.000000481 -0.000000430 40 1 -0.000000045 -0.000000268 -0.000000380 41 1 0.000000223 0.000000604 0.000000153 42 1 0.000000423 0.000001174 0.000000432 43 1 0.000000306 0.000000870 0.000000390 44 1 -0.000000035 0.000000082 0.000000375 45 1 -0.000000092 -0.000000154 0.000000248 46 1 0.000000200 0.000000308 -0.000000433 47 1 0.000000197 0.000000260 -0.000000565 48 1 0.000000263 0.000000506 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001185 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000020 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= -3.32D-11 DEPred=-4.70D-12 R= 7.07D+00 Trust test= 7.07D+00 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-7.37062587D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 -0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 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-0.00421 D11 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00001 -0.00001 -1.57247 D15 2.56493 -0.00000 0.00000 -0.00001 -0.00001 2.56492 D16 0.52385 -0.00000 0.00000 -0.00001 -0.00001 0.52385 D17 1.52624 -0.00000 0.00000 -0.00001 -0.00001 1.52623 D18 -0.61956 -0.00000 0.00000 -0.00001 -0.00001 -0.61957 D19 -2.66063 -0.00000 0.00000 -0.00001 -0.00001 -2.66064 D20 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 -0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 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-3.12572 D102 0.01401 -0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12551 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.090849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974694 6.690763 2 9 0 -2.005713 10.809887 2.800684 3 9 0 2.376883 9.376346 -0.045205 4 8 0 1.082204 8.429157 4.468247 5 7 0 1.113723 11.197465 5.094417 6 7 0 2.110727 10.925706 5.960575 7 7 0 2.709671 12.600569 4.564306 8 7 0 -0.487484 7.381427 6.489831 9 7 0 3.762024 4.214161 11.976207 10 6 0 3.041269 11.791816 5.602528 11 6 0 1.488460 12.192838 4.270741 12 6 0 -0.111225 10.433395 5.111895 13 6 0 -0.056027 9.193828 4.178893 14 6 0 -1.351085 8.339119 4.375555 15 6 0 -1.359636 7.114139 3.454091 16 6 0 -1.472871 7.892053 5.805473 17 6 0 -2.183145 7.278345 8.048182 18 6 0 -0.863338 7.033940 7.768629 19 6 0 2.979136 4.695367 11.264640 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114188 6.366097 10.060064 22 6 0 0.815956 5.792538 10.910349 23 6 0 2.015209 5.286089 10.390444 24 6 0 2.268733 5.363313 9.014988 25 6 0 1.329041 5.936205 8.173047 26 6 0 0.063084 9.648904 2.729764 27 6 0 1.179772 9.297356 1.971190 28 6 0 1.290968 9.730392 0.659123 29 6 0 0.322973 10.513903 0.051132 30 6 0 -0.795760 10.871924 0.795767 31 6 0 -0.904814 10.438425 2.106543 32 1 0 3.992240 11.844991 6.115379 33 1 0 0.847746 12.585382 3.493325 34 1 0 0.913499 7.994715 5.326203 35 1 0 -2.211899 8.970713 4.138446 36 1 0 -2.733200 7.070680 8.954776 37 1 0 -1.027593 6.774994 10.479590 38 1 0 0.624869 5.741256 11.976802 39 1 0 3.197441 4.972037 8.613621 40 1 0 1.520215 5.990321 7.107174 41 1 0 1.956273 8.687228 2.415417 42 1 0 0.444783 10.833872 -0.977526 43 1 0 -1.585664 11.482752 0.372736 44 1 0 -0.939446 11.086310 4.830998 45 1 0 -0.257530 10.108590 6.143625 46 1 0 -0.475113 6.499509 3.636290 47 1 0 -2.250842 6.507577 3.634409 48 1 0 -1.360415 7.421570 2.405473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436660 3.891313 5.597121 2.838417 0.000000 6 N 5.915075 5.190704 6.208119 3.085070 1.348369 7 N 7.622594 5.343384 5.635064 4.478677 2.190152 8 N 2.553890 5.260148 7.408846 2.765585 4.367287 9 N 9.343900 12.687025 13.156029 9.017599 10.155740 10 C 7.197942 5.855471 6.178414 4.053641 2.080111 11 C 6.593029 4.035203 5.229657 3.790691 1.345227 12 C 4.083230 3.012064 5.822690 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713296 3.808269 5.596805 2.953027 5.047944 16 C 1.735557 4.222136 7.159201 2.933438 4.256973 17 C 1.713547 6.327677 9.523569 4.980241 5.912154 18 C 2.541054 6.343758 8.777351 4.077289 5.328707 19 C 8.184604 11.570420 12.255075 7.983139 9.155801 20 C 3.980310 7.628429 9.477669 4.755232 6.038316 21 C 4.696554 8.719159 10.834366 6.079144 7.036159 22 C 6.070422 9.944962 11.632039 6.965869 7.945248 23 C 6.760362 10.211984 11.214445 6.769180 7.987800 24 C 6.292555 9.303420 9.909754 5.610714 7.123360 25 C 4.977691 7.983461 8.970630 4.472280 6.099605 26 C 5.258509 2.373359 3.623314 2.355569 3.015538 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341878 4.030660 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150463 30 C 6.916895 2.342547 3.606890 4.793846 4.714923 31 C 5.596668 1.353438 4.065411 3.682804 3.684838 32 H 7.980651 6.930663 6.830548 4.780092 3.122100 33 H 6.782821 3.431380 5.015713 4.275471 2.135545 34 H 4.110054 4.777576 5.736063 0.976366 3.217362 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237662 10.603240 6.044147 6.836048 37 H 4.420603 8.729415 11.363486 6.582078 7.289964 38 H 6.768008 10.807966 12.681171 7.988265 8.796387 39 H 7.118212 9.743897 9.749180 5.797416 7.448666 40 H 4.920740 7.362488 7.959621 3.619905 5.597390 41 H 6.556614 4.511258 2.589683 2.246043 3.766726 42 H 8.865273 4.503374 2.593572 5.987103 6.119492 43 H 7.356767 2.554236 4.507039 5.763261 5.446316 44 H 4.151764 2.309873 6.139982 3.358440 2.072981 45 H 3.489190 3.837084 6.765939 2.724385 2.041279 46 H 4.206828 4.649766 5.473890 2.615517 5.169268 47 H 3.464308 4.389197 6.571547 3.936616 5.953736 48 H 4.608592 3.471785 4.877947 3.352112 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162938 11.241688 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927946 0.000000 11 C 2.201903 1.320524 5.654943 11.322658 2.084632 12 C 2.428929 3.599160 3.369686 10.039905 3.467600 13 C 3.296757 4.404941 2.968398 10.008631 4.285967 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731834 6.920459 3.169828 10.357013 6.772327 16 C 4.697795 6.419056 1.303868 8.888699 5.968819 17 C 6.008217 8.025155 2.305287 7.756522 7.324421 18 C 5.221107 7.349928 1.377438 6.859215 6.524978 19 C 8.228266 10.366258 6.483145 1.162239 9.078709 20 C 5.608521 7.846401 2.461030 5.390397 6.827369 21 C 6.522736 8.777595 3.730524 4.829850 7.698374 22 C 7.247490 9.497774 4.874885 3.508083 8.313622 23 C 7.172039 9.376981 5.086127 2.591339 8.142569 24 C 6.347804 8.507695 4.248051 3.509883 7.318971 25 C 5.513726 7.703434 2.867341 4.832066 6.620232 26 C 4.032518 4.368328 4.425232 11.345275 4.659874 27 C 4.408332 4.469458 5.183497 11.515522 4.782690 28 C 5.496014 5.049859 6.532816 12.830093 5.634738 29 C 6.187662 5.515364 7.205976 13.918377 6.311909 30 C 5.926702 5.429378 6.685878 13.787727 6.218838 31 C 4.917773 4.876471 5.360281 12.567064 5.442899 32 H 2.099795 2.149816 6.334946 9.624545 1.081753 33 H 3.230629 2.148021 6.151669 12.269052 3.144841 34 H 3.229007 5.002060 1.921694 8.162673 4.361391 35 H 5.082051 6.130176 3.320910 10.942716 6.139864 36 H 6.876779 8.915198 3.348994 7.712112 8.177480 37 H 6.891949 9.104672 4.071567 5.633663 8.093817 38 H 8.079684 10.312210 5.833896 3.489092 9.114803 39 H 6.608008 8.650397 4.888181 3.492866 7.456571 40 H 5.101119 7.181668 2.519354 5.646940 6.183438 41 H 4.195567 4.527645 4.927263 10.708770 4.579668 42 H 7.135899 6.242022 8.279488 14.920585 7.138383 43 H 6.722912 6.104808 7.446189 14.699344 6.989618 44 H 3.256577 3.959819 4.084379 10.971975 4.115712 45 H 2.511936 4.184315 2.758651 9.215211 3.742741 46 H 5.628506 6.944566 2.986742 9.629660 6.651281 47 H 6.629795 7.911760 3.467921 10.535649 7.733247 48 H 6.080012 6.931680 4.176794 11.319267 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788022 2.542723 1.564091 0.000000 15 C 5.879775 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782151 4.813014 3.912257 4.670204 18 C 6.661861 4.379521 4.266506 3.668016 4.343729 19 C 10.360927 8.962788 8.925031 8.915561 9.256353 20 C 7.374862 5.359819 5.279502 4.930516 5.474339 21 C 8.368730 6.405255 6.525919 6.142994 6.763844 22 C 9.246647 7.484603 7.592208 7.340618 7.878807 23 C 9.242911 7.673301 7.625209 7.538688 7.927442 24 C 8.352192 6.826717 6.592812 6.594152 6.866879 25 C 7.375558 5.627586 5.337021 5.232401 5.557433 26 C 3.298167 2.514032 1.523567 2.534569 2.995633 27 C 3.710396 3.580682 2.532167 3.620004 3.662516 28 C 4.375662 4.720968 3.806714 4.767384 4.656429 29 C 4.688526 5.079993 4.350247 5.121795 5.096047 30 C 4.363246 4.392022 3.848214 4.420222 4.637412 31 C 3.672802 3.108368 2.562049 3.123245 3.615747 32 H 3.129313 4.453988 5.212207 6.623387 7.622729 33 H 1.081194 2.858399 3.576234 4.862504 5.899880 34 H 4.366785 2.653892 1.922022 2.480058 3.073656 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123983 5.740239 5.872314 4.948580 5.669754 37 H 8.615879 6.560166 6.818613 6.309547 7.041514 38 H 10.087224 8.347751 8.555189 8.272379 8.857747 39 H 8.597743 7.282567 6.933641 7.070186 7.209459 40 H 6.820379 5.136500 4.617556 4.606838 4.785553 41 H 3.993792 3.820293 2.723204 3.860303 3.814277 42 H 5.520902 6.127853 5.434079 6.172877 6.060658 43 H 5.014868 5.072943 4.697425 5.095098 5.350759 44 H 2.726356 1.091399 2.187958 2.814948 4.224995 45 H 3.301554 1.091499 2.176594 2.730012 4.173125 46 H 6.055752 4.217260 2.780181 2.167488 1.092404 47 H 6.834433 4.708818 3.511356 2.171037 1.093014 48 H 5.861766 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760421 27 C 4.869611 7.232942 6.550393 10.525409 7.367877 28 C 6.123987 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983444 8.548522 12.909428 9.544152 30 C 5.868156 8.211952 7.959616 12.727804 9.090936 31 C 4.526454 6.850059 6.606925 11.486450 7.762236 32 H 6.751977 7.919934 7.032502 8.868957 7.123451 33 H 5.723516 7.622182 7.212804 11.277788 8.073480 34 H 2.436185 4.184681 3.169492 7.100535 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738688 2.728250 4.582033 2.162193 38 H 6.863800 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777509 4.032291 2.684770 4.592372 2.151113 41 H 4.887107 7.130762 6.272196 9.761657 6.903005 42 H 7.638113 10.050432 9.625274 13.927485 10.614803 43 H 6.513101 8.771915 8.661000 13.621291 9.867022 44 H 3.381926 5.137864 5.005713 9.878825 6.125896 45 H 2.550380 3.917348 3.530030 8.124271 4.475609 46 H 2.764064 4.794658 4.184801 8.566124 5.079879 47 H 2.689893 4.481077 4.392493 9.426409 5.577315 48 H 3.434239 5.704171 5.400073 10.234683 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033775 9.075259 9.029449 7.920556 6.709404 27 C 8.700373 9.608573 9.363336 8.141107 7.055682 28 C 10.083186 10.991813 10.722638 9.478812 8.417622 29 C 10.843160 11.851451 11.708760 10.519756 9.377259 30 C 10.324447 11.432521 11.452550 10.358161 9.126903 31 C 8.970365 10.102095 10.183129 9.140830 7.877980 32 H 7.901998 8.349413 8.074901 7.306870 6.800027 33 H 9.095432 10.057633 10.110039 9.201426 8.145121 34 H 5.110575 6.003481 5.847817 4.729490 3.537607 35 H 6.800733 8.070153 8.398355 7.541224 6.166401 36 H 2.928707 4.249049 5.271935 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253186 9.046735 8.670194 7.395970 6.411852 42 H 11.920649 12.917987 12.746563 11.537078 10.416432 43 H 11.053947 12.214238 12.317443 11.269092 10.005226 44 H 7.092573 8.250088 8.560373 7.781444 6.545143 45 H 5.418976 6.519381 6.815961 6.094619 4.903525 46 H 6.435289 7.421495 7.300184 6.144105 4.914718 47 H 6.773060 7.928166 8.083020 7.119447 5.808723 48 H 7.826869 8.928788 8.928319 7.816191 6.534861 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632357 5.619139 6.445085 7.211824 7.222885 33 H 3.133948 3.638441 4.047236 4.051556 3.593588 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995286 5.051054 4.097994 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337190 9.144815 10.514356 11.160475 10.517367 38 H 10.054503 10.633252 12.018601 12.848771 12.383759 39 H 8.143527 8.179319 9.463119 10.596748 10.577010 40 H 5.888138 6.118064 7.457750 8.466635 8.308287 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976793 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005068 4.724222 5.637666 5.959450 5.405799 48 H 2.663181 3.187432 3.925587 4.235474 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483081 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432177 4.992602 4.943479 0.000000 35 H 2.826885 7.117659 4.779482 3.483022 0.000000 36 H 7.847484 8.722830 8.547664 5.226739 5.203741 37 H 9.140226 8.363607 9.278222 5.640298 6.814240 38 H 11.037452 9.107747 10.902345 7.027934 8.939601 39 H 9.436735 7.355978 9.471088 5.015984 8.079453 40 H 7.118476 6.432086 7.550294 2.749101 5.623589 41 H 3.368667 5.273173 4.193606 3.168537 4.519165 42 H 3.389583 7.994756 4.818577 6.929467 6.058258 43 H 2.135477 8.013874 4.107963 6.553553 4.569802 44 H 2.800645 5.152354 2.688986 3.638212 2.564082 45 H 4.101926 4.590907 3.792126 2.551069 3.022427 46 H 4.247332 7.394410 6.229627 2.649470 3.061933 47 H 4.426932 8.580167 6.823552 3.884172 2.514479 48 H 3.065672 7.872800 5.720521 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306856 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761549 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808575 10.093140 7.332180 5.429183 42 H 11.086560 12.243688 13.920553 11.572741 9.485722 43 H 9.717749 11.163465 13.134139 11.540351 9.228539 44 H 6.028962 7.106462 9.059757 8.294962 6.099181 45 H 4.822905 5.523265 7.340177 6.664974 4.587912 46 H 5.806160 6.871091 8.446837 6.371393 4.035795 47 H 5.371784 6.958761 8.857341 7.538847 5.152525 48 H 6.700824 8.106800 9.918425 8.081793 5.696709 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976519 4.522264 0.000000 45 H 4.562973 7.192362 6.079097 1.773114 0.000000 46 H 3.491172 6.396891 6.059441 4.762528 4.399947 47 H 4.892508 6.874094 5.986096 4.910843 4.820451 48 H 3.549988 5.132955 4.547082 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917773445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000013 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3636 725. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 2 cycles NFock= 2 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 -0.000000114 -0.000000301 -0.000000371 2 9 0.000000137 0.000000425 0.000000222 3 9 0.000000423 0.000001054 0.000000291 4 8 0.000000031 0.000000187 0.000000093 5 7 0.000000010 -0.000000004 0.000000626 6 7 -0.000000162 0.000000052 0.000000481 7 7 0.000000061 0.000000310 0.000000955 8 7 -0.000000160 -0.000000130 -0.000000400 9 7 -0.000000400 -0.000001064 -0.000000549 10 6 -0.000000104 -0.000000047 0.000000817 11 6 -0.000000140 0.000000214 0.000000773 12 6 -0.000000009 0.000000073 0.000000322 13 6 0.000000036 0.000000261 0.000000056 14 6 0.000000053 0.000000183 -0.000000114 15 6 0.000000204 0.000000317 -0.000000374 16 6 0.000000163 -0.000000229 -0.000000199 17 6 -0.000000235 -0.000000550 -0.000000374 18 6 -0.000000095 -0.000000429 -0.000000459 19 6 -0.000000330 -0.000001003 -0.000000495 20 6 -0.000000176 -0.000000609 -0.000000355 21 6 -0.000000303 -0.000000848 -0.000000367 22 6 -0.000000277 -0.000001000 -0.000000470 23 6 -0.000000291 -0.000000841 -0.000000439 24 6 -0.000000188 -0.000000606 -0.000000383 25 6 -0.000000096 -0.000000488 -0.000000452 26 6 0.000000223 0.000000479 0.000000172 27 6 0.000000175 0.000000674 0.000000257 28 6 0.000000328 0.000000883 0.000000336 29 6 0.000000357 0.000000993 0.000000338 30 6 0.000000262 0.000000826 0.000000361 31 6 0.000000259 0.000000528 0.000000298 32 1 -0.000000133 -0.000000011 0.000000875 33 1 0.000000024 0.000000396 0.000000756 34 1 0.000000079 0.000000049 -0.000000117 35 1 0.000000093 0.000000143 -0.000000112 36 1 -0.000000228 -0.000000726 -0.000000468 37 1 -0.000000337 -0.000000932 -0.000000429 38 1 -0.000000420 -0.000001162 -0.000000488 39 1 -0.000000144 -0.000000501 -0.000000439 40 1 -0.000000072 -0.000000265 -0.000000370 41 1 0.000000229 0.000000602 0.000000141 42 1 0.000000427 0.000001181 0.000000415 43 1 0.000000297 0.000000882 0.000000386 44 1 -0.000000001 0.000000068 0.000000376 45 1 -0.000000094 -0.000000114 0.000000211 46 1 0.000000175 0.000000316 -0.000000436 47 1 0.000000200 0.000000258 -0.000000570 48 1 0.000000263 0.000000504 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001181 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000028 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -1.05D-11 DEPred=-2.09D-12 R= 5.00D+00 Trust test= 5.00D+00 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.09547212D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.690229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974687 6.690759 2 9 0 -2.005712 10.809888 2.800686 3 9 0 2.376885 9.376350 -0.045203 4 8 0 1.082203 8.429153 4.468244 5 7 0 1.113723 11.197461 5.094420 6 7 0 2.110730 10.925696 5.960571 7 7 0 2.709667 12.600571 4.564313 8 7 0 -0.487485 7.381424 6.489828 9 7 0 3.762026 4.214173 11.976209 10 6 0 3.041270 11.791810 5.602527 11 6 0 1.488455 12.192840 4.270750 12 6 0 -0.111225 10.433390 5.111897 13 6 0 -0.056027 9.193826 4.178893 14 6 0 -1.351086 8.339116 4.375552 15 6 0 -1.359637 7.114137 3.454086 16 6 0 -1.472872 7.892047 5.805469 17 6 0 -2.183146 7.278339 8.048178 18 6 0 -0.863339 7.033936 7.768626 19 6 0 2.979138 4.695375 11.264642 20 6 0 0.124099 6.441114 8.680365 21 6 0 -0.114182 6.366112 10.060064 22 6 0 0.815962 5.792556 10.910350 23 6 0 2.015210 5.286094 10.390444 24 6 0 2.268728 5.363304 9.014987 25 6 0 1.329036 5.936193 8.173045 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179772 9.297357 1.971190 28 6 0 1.290970 9.730396 0.659125 29 6 0 0.322975 10.513909 0.051135 30 6 0 -0.795758 10.871928 0.795770 31 6 0 -0.904813 10.438427 2.106544 32 1 0 3.992242 11.844982 6.115375 33 1 0 0.847738 12.585390 3.493340 34 1 0 0.913499 7.994711 5.326200 35 1 0 -2.211900 8.970710 4.138444 36 1 0 -2.733201 7.070673 8.954773 37 1 0 -1.027582 6.775020 10.479591 38 1 0 0.624880 5.741286 11.976805 39 1 0 3.197432 4.972018 8.613619 40 1 0 1.520205 5.990298 7.107170 41 1 0 1.956273 8.687228 2.415417 42 1 0 0.444786 10.833880 -0.977523 43 1 0 -1.585661 11.482758 0.372739 44 1 0 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6.327677 9.523569 4.980241 5.912153 18 C 2.541054 6.343757 8.777350 4.077288 5.328704 19 C 8.184603 11.570417 12.255074 7.983137 9.155792 20 C 3.980310 7.628427 9.477668 4.755231 6.038310 21 C 4.696555 8.719152 10.834361 6.079139 7.036143 22 C 6.070422 9.944955 11.632034 6.965864 7.945232 23 C 6.760362 10.211980 11.214444 6.769178 7.987792 24 C 6.292555 9.303422 9.909757 5.610717 7.123362 25 C 4.977691 7.983463 8.970634 4.472284 6.099609 26 C 5.258509 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645482 3.656408 28 C 7.586999 4.076726 1.341879 4.030659 4.674991 29 C 7.831496 3.615303 2.349865 4.943024 5.150461 30 C 6.916896 2.342547 3.606890 4.793845 4.714921 31 C 5.596669 1.353438 4.065411 3.682803 3.684837 32 H 7.980654 6.930660 6.830538 4.780090 3.122100 33 H 6.782819 3.431378 5.015727 4.275479 2.135545 34 H 4.110056 4.777577 5.736062 0.976365 3.217363 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448669 7.237662 10.603240 6.044147 6.836046 37 H 4.420604 8.729403 11.363477 6.582069 7.289941 38 H 6.768008 10.807956 12.681163 7.988258 8.796366 39 H 7.118211 9.743902 9.749187 5.797423 7.448674 40 H 4.920739 7.362496 7.959629 3.619915 5.597405 41 H 6.556614 4.511258 2.589683 2.246042 3.766726 42 H 8.865274 4.503374 2.593573 5.987102 6.119490 43 H 7.356767 2.554236 4.507039 5.763260 5.446314 44 H 4.151764 2.309873 6.139982 3.358440 2.072980 45 H 3.489192 3.837085 6.765938 2.724385 2.041279 46 H 4.206827 4.649767 5.473891 2.615517 5.169268 47 H 3.464307 4.389198 6.571547 3.936616 5.953736 48 H 4.608592 3.471786 4.877947 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416299 0.000000 9 N 9.162927 11.241679 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927935 0.000000 11 C 2.201903 1.320524 5.654943 11.322649 2.084632 12 C 2.428929 3.599160 3.369683 10.039897 3.467600 13 C 3.296755 4.404943 2.968397 10.008628 4.285966 14 C 4.602918 5.889427 2.476518 10.046346 5.720084 15 C 5.731832 6.920461 3.169830 10.357018 6.772326 16 C 4.697796 6.419057 1.303868 8.888698 5.968820 17 C 6.008218 8.025153 2.305287 7.756521 7.324421 18 C 5.221105 7.349926 1.377438 6.859215 6.524976 19 C 8.228256 10.366250 6.483145 1.162239 9.078700 20 C 5.608516 7.846397 2.461030 5.390396 6.827365 21 C 6.522721 8.777579 3.730523 4.829850 7.698358 22 C 7.247473 9.497756 4.874884 3.508082 8.313605 23 C 7.172030 9.376974 5.086127 2.591339 8.142560 24 C 6.347805 8.507700 4.248052 3.509883 7.318975 25 C 5.513731 7.703442 2.867343 4.832066 6.620238 26 C 4.032513 4.368329 4.425231 11.345273 4.659871 27 C 4.408325 4.469461 5.183496 11.515520 4.782685 28 C 5.496006 5.049861 6.532815 12.830092 5.634732 29 C 6.187655 5.515363 7.205975 13.918375 6.311903 30 C 5.926697 5.429376 6.685877 13.787724 6.218833 31 C 4.917769 4.876470 5.360281 12.567061 5.442896 32 H 2.099795 2.149816 6.334945 9.624533 1.081753 33 H 3.230629 2.148021 6.151669 12.269044 3.144841 34 H 3.229004 5.002063 1.921694 8.162671 4.361391 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876781 8.915196 3.348994 7.712111 8.177481 37 H 6.891927 9.104647 4.071564 5.633663 8.093793 38 H 8.079662 10.312185 5.833895 3.489092 9.114779 39 H 6.608015 8.650411 4.888183 3.492866 7.456582 40 H 5.101134 7.181688 2.519357 5.646940 6.183456 41 H 4.195559 4.527649 4.927262 10.708768 4.579664 42 H 7.135892 6.242021 8.279488 14.920583 7.138377 43 H 6.722908 6.104805 7.446188 14.699341 6.989613 44 H 3.256578 3.959817 4.084376 10.971967 4.115712 45 H 2.511938 4.184314 2.758648 9.215202 3.742742 46 H 5.628503 6.944569 2.986744 9.629665 6.651281 47 H 6.629794 7.911762 3.467924 10.535656 7.733246 48 H 6.080008 6.931682 4.176794 11.319271 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542724 1.564091 0.000000 15 C 5.879778 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204300 4.782149 4.813013 3.912257 4.670205 18 C 6.661859 4.379517 4.266504 3.668015 4.343731 19 C 10.360919 8.962780 8.925028 8.915562 9.256357 20 C 7.374858 5.359814 5.279500 4.930516 5.474342 21 C 8.368714 6.405242 6.525912 6.142992 6.763849 22 C 9.246631 7.484589 7.592201 7.340616 7.878812 23 C 9.242904 7.673294 7.625206 7.538688 7.927445 24 C 8.352196 6.826717 6.592814 6.594154 6.866882 25 C 7.375565 5.627589 5.337024 5.232403 5.557435 26 C 3.298170 2.514032 1.523566 2.534569 2.995633 27 C 3.710402 3.580682 2.532167 3.620004 3.662516 28 C 4.375667 4.720967 3.806714 4.767385 4.656429 29 C 4.688529 5.079993 4.350247 5.121796 5.096048 30 C 4.363246 4.392022 3.848214 4.420223 4.637413 31 C 3.672803 3.108368 2.562049 3.123246 3.615748 32 H 3.129314 4.453988 5.212205 6.623386 7.622727 33 H 1.081194 2.858399 3.576239 4.862507 5.899886 34 H 4.366789 2.653892 1.922023 2.480059 3.073657 35 H 4.908386 2.738590 2.167765 1.093678 2.154428 36 H 8.123980 5.740237 5.872314 4.948581 5.669755 37 H 8.615853 6.560146 6.818602 6.309543 7.041518 38 H 10.087200 8.347734 8.555180 8.272376 8.857752 39 H 8.597755 7.282572 6.933647 7.070189 7.209461 40 H 6.820397 5.136511 4.617565 4.606842 4.785553 41 H 3.993799 3.820293 2.723204 3.860303 3.814277 42 H 5.520904 6.127853 5.434079 6.172878 6.060659 43 H 5.014867 5.072943 4.697424 5.095098 5.350760 44 H 2.726354 1.091399 2.187957 2.814948 4.224995 45 H 3.301553 1.091499 2.176595 2.730013 4.173125 46 H 6.055757 4.217260 2.780181 2.167488 1.092404 47 H 6.834436 4.708818 3.511356 2.171037 1.093014 48 H 5.861770 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290040 6.760420 27 C 4.869611 7.232941 6.550392 10.525407 7.367875 28 C 6.123987 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548521 12.909426 9.544151 30 C 5.868156 8.211952 7.959615 12.727801 9.090934 31 C 4.526454 6.850059 6.606924 11.486447 7.762234 32 H 6.751979 7.919936 7.032501 8.868946 7.123447 33 H 5.723517 7.622178 7.212801 11.277781 8.073476 34 H 2.436187 4.184682 3.169492 7.100533 3.779846 35 H 2.118643 4.260395 4.329887 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826328 2.738690 2.728249 4.582034 2.162193 38 H 6.863798 5.067707 4.646990 2.672758 3.406914 39 H 6.182558 5.881280 4.631996 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887106 7.130762 6.272195 9.761655 6.903003 42 H 7.638113 10.050432 9.625273 13.927483 10.614802 43 H 6.513101 8.771915 8.660999 13.621288 9.867021 44 H 3.381925 5.137862 5.005709 9.878816 6.125890 45 H 2.550381 3.917346 3.530026 8.124263 4.475602 46 H 2.764064 4.794659 4.184803 8.566129 5.079883 47 H 2.689894 4.481080 4.392496 9.426416 5.577320 48 H 3.434239 5.704172 5.400074 10.234687 6.522224 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033768 9.075253 9.029447 7.920559 6.709407 27 C 8.700368 9.608567 9.363334 8.141110 7.055685 28 C 10.083180 10.991808 10.722636 9.478815 8.417625 29 C 10.843154 11.851446 11.708758 10.519759 9.377263 30 C 10.324441 11.432515 11.452548 10.358163 9.126906 31 C 8.970358 10.102088 10.183126 9.140833 7.877983 32 H 7.901982 8.349396 8.074893 7.306874 6.800034 33 H 9.095416 10.057617 10.110033 9.201431 8.145128 34 H 5.110571 6.003476 5.847815 4.729492 3.537611 35 H 6.800730 8.070150 8.398354 7.541225 6.166402 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253181 9.046730 8.670193 7.395973 6.411856 42 H 11.920643 12.917982 12.746562 11.537081 10.416435 43 H 11.053940 12.214231 12.317440 11.269094 10.005229 44 H 7.092558 8.250074 8.560365 7.781444 6.545145 45 H 5.418960 6.519367 6.815953 6.094618 4.903527 46 H 6.435294 7.421501 7.300188 6.144108 4.914720 47 H 6.773069 7.928175 8.083027 7.119450 5.808725 48 H 7.826872 8.928792 8.928322 7.816193 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632353 5.619132 6.445077 7.211816 7.222879 33 H 3.133956 3.638454 4.047248 4.051566 3.593594 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038209 4.995286 5.051054 4.097994 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337180 9.144806 10.514347 11.160465 10.517356 38 H 10.054494 10.633244 12.018593 12.848762 12.383750 39 H 8.143533 8.179326 9.463125 10.596754 10.577016 40 H 5.888146 6.118073 7.457759 8.466643 8.308295 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043476 45 H 3.459559 4.486997 5.711447 6.133492 5.428807 46 H 3.321165 3.652281 4.735101 5.441109 5.223926 47 H 4.005068 4.724222 5.637666 5.959450 5.405800 48 H 2.663181 3.187432 3.925587 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483076 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432177 4.992600 4.943485 0.000000 35 H 2.826886 7.117660 4.779483 3.483024 0.000000 36 H 7.847484 8.722832 8.547659 5.226739 5.203741 37 H 9.140215 8.363584 9.278197 5.640290 6.814235 38 H 11.037443 9.107722 10.902322 7.027928 8.939598 39 H 9.436740 7.355990 9.471101 5.015989 8.079455 40 H 7.118484 6.432104 7.550313 2.749112 5.623592 41 H 3.368667 5.273166 4.193619 3.168536 4.519165 42 H 3.389583 7.994747 4.818586 6.929466 6.058259 43 H 2.135477 8.013868 4.107965 6.553553 4.569803 44 H 2.800646 5.152355 2.688981 3.638212 2.564083 45 H 4.101927 4.590908 3.792124 2.551069 3.022429 46 H 4.247333 7.394408 6.229634 2.649470 3.061933 47 H 4.426932 8.580166 6.823557 3.884174 2.514479 48 H 3.065672 7.872796 5.720527 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306863 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761545 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808566 10.093133 7.332187 5.429192 42 H 11.086561 12.243679 13.920545 11.572748 9.485730 43 H 9.717749 11.163454 13.134129 11.540356 9.228547 44 H 6.028959 7.106441 9.059738 8.294967 6.099190 45 H 4.822903 5.523244 7.340158 6.664978 4.587923 46 H 5.806161 6.871096 8.446844 6.371395 4.035794 47 H 5.371787 6.958771 8.857351 7.538849 5.152522 48 H 6.700825 8.106803 9.918430 8.081795 5.696710 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491172 6.396892 6.059442 4.762528 4.399947 47 H 4.892508 6.874094 5.986096 4.910843 4.820452 48 H 3.549987 5.132956 4.547083 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9919363116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000016 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1635 131. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000058 -0.000000333 -0.000000313 2 9 0.000000127 0.000000415 0.000000266 3 9 0.000000361 0.000001066 0.000000337 4 8 0.000000141 0.000000214 -0.000000024 5 7 -0.000000123 0.000000168 0.000000477 6 7 -0.000000030 -0.000000144 0.000000686 7 7 -0.000000163 0.000000107 0.000000918 8 7 0.000000105 -0.000000319 -0.000000093 9 7 -0.000000340 -0.000001123 -0.000000493 10 6 -0.000000103 0.000000188 0.000000754 11 6 0.000000149 0.000000320 0.000000708 12 6 -0.000000044 0.000000020 0.000000297 13 6 0.000000134 0.000000169 0.000000143 14 6 0.000000125 0.000000107 -0.000000228 15 6 0.000000177 0.000000331 -0.000000399 16 6 -0.000000201 0.000000022 -0.000000310 17 6 -0.000000056 -0.000000529 -0.000000480 18 6 -0.000000202 -0.000000484 -0.000000237 19 6 -0.000000343 -0.000000958 -0.000000504 20 6 -0.000000198 -0.000000574 -0.000000438 21 6 -0.000000283 -0.000000844 -0.000000496 22 6 -0.000000410 -0.000000956 -0.000000462 23 6 -0.000000260 -0.000000874 -0.000000474 24 6 -0.000000174 -0.000000578 -0.000000472 25 6 -0.000000187 -0.000000438 -0.000000345 26 6 0.000000125 0.000000500 0.000000209 27 6 0.000000339 0.000000637 0.000000131 28 6 0.000000322 0.000000932 0.000000238 29 6 0.000000358 0.000000971 0.000000393 30 6 0.000000324 0.000000809 0.000000313 31 6 0.000000127 0.000000644 0.000000185 32 1 -0.000000165 -0.000000025 0.000000891 33 1 0.000000047 0.000000344 0.000000803 34 1 -0.000000045 0.000000034 0.000000021 35 1 0.000000077 0.000000207 -0.000000117 36 1 -0.000000210 -0.000000718 -0.000000550 37 1 -0.000000326 -0.000000981 -0.000000420 38 1 -0.000000423 -0.000001201 -0.000000478 39 1 -0.000000130 -0.000000483 -0.000000425 40 1 -0.000000032 -0.000000263 -0.000000375 41 1 0.000000229 0.000000597 0.000000169 42 1 0.000000420 0.000001167 0.000000452 43 1 0.000000314 0.000000860 0.000000403 44 1 -0.000000059 0.000000098 0.000000357 45 1 -0.000000109 -0.000000178 0.000000294 46 1 0.000000226 0.000000299 -0.000000421 47 1 0.000000189 0.000000262 -0.000000555 48 1 0.000000264 0.000000516 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001201 RMS 0.000000453 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 0.000000038 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= -2.41D-11 DEPred=-2.69D-12 R= 8.96D+00 Trust test= 8.96D+00 RLast= 3.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.16260150D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.463697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963370 7.974698 6.690764 2 9 0 -2.005714 10.809886 2.800683 3 9 0 2.376882 9.376343 -0.045206 4 8 0 1.082204 8.429159 4.468248 5 7 0 1.113724 11.197467 5.094416 6 7 0 2.110726 10.925709 5.960576 7 7 0 2.709673 12.600568 4.564303 8 7 0 -0.487484 7.381429 6.489833 9 7 0 3.762023 4.214157 11.976205 10 6 0 3.041269 11.791818 5.602529 11 6 0 1.488462 12.192836 4.270737 12 6 0 -0.111225 10.433397 5.111894 13 6 0 -0.056026 9.193829 4.178893 14 6 0 -1.351085 8.339120 4.375556 15 6 0 -1.359636 7.114139 3.454093 16 6 0 -1.472870 7.892055 5.805474 17 6 0 -2.183144 7.278348 8.048183 18 6 0 -0.863338 7.033942 7.768630 19 6 0 2.979135 4.695363 11.264639 20 6 0 0.124100 6.441115 8.680367 21 6 0 -0.114190 6.366091 10.060064 22 6 0 0.815953 5.792530 10.910348 23 6 0 2.015208 5.286086 10.390443 24 6 0 2.268735 5.363318 9.014989 25 6 0 1.329044 5.936211 8.173048 26 6 0 0.063084 9.648903 2.729764 27 6 0 1.179772 9.297355 1.971190 28 6 0 1.290968 9.730391 0.659123 29 6 0 0.322972 10.513901 0.051131 30 6 0 -0.795761 10.871922 0.795766 31 6 0 -0.904815 10.438424 2.106542 32 1 0 3.992238 11.844995 6.115382 33 1 0 0.847750 12.585379 3.493320 34 1 0 0.913498 7.994717 5.326204 35 1 0 -2.211898 8.970714 4.138447 36 1 0 -2.733200 7.070683 8.954778 37 1 0 -1.027598 6.774983 10.479590 38 1 0 0.624864 5.741243 11.976801 39 1 0 3.197445 4.972046 8.613622 40 1 0 1.520220 5.990332 7.107175 41 1 0 1.956273 8.687227 2.415417 42 1 0 0.444781 10.833869 -0.977528 43 1 0 -1.585665 11.482750 0.372734 44 1 0 -0.939446 11.086312 4.830997 45 1 0 -0.257530 10.108593 6.143624 46 1 0 -0.475113 6.499510 3.636292 47 1 0 -2.250841 6.507578 3.634412 48 1 0 -1.360416 7.421570 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436659 3.891313 5.597122 2.838417 0.000000 6 N 5.915074 5.190704 6.208123 3.085071 1.348369 7 N 7.622594 5.343386 5.635064 4.478676 2.190152 8 N 2.553890 5.260149 7.408846 2.765586 4.367287 9 N 9.343900 12.687026 13.156029 9.017599 10.155744 10 C 7.197941 5.855473 6.178417 4.053641 2.080111 11 C 6.593029 4.035204 5.229654 3.790689 1.345227 12 C 4.083230 3.012064 5.822690 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494205 14 C 2.844725 3.002241 5.875092 2.436718 3.842159 15 C 3.713296 3.808268 5.596805 2.953027 5.047943 16 C 1.735557 4.222136 7.159201 2.933438 4.256973 17 C 1.713547 6.327678 9.523569 4.980241 5.912155 18 C 2.541054 6.343759 8.777351 4.077289 5.328709 19 C 8.184604 11.570422 12.255075 7.983139 9.155805 20 C 3.980310 7.628430 9.477669 4.755232 6.038318 21 C 4.696554 8.719162 10.834368 6.079146 7.036166 22 C 6.070422 9.944965 11.632040 6.965871 7.945255 23 C 6.760362 10.211985 11.214445 6.769180 7.987803 24 C 6.292556 9.303420 9.909752 5.610712 7.123358 25 C 4.977691 7.983459 8.970628 4.472277 6.099603 26 C 5.258509 2.373359 3.623314 2.355570 3.015538 27 C 6.417900 3.622586 2.346308 2.645484 3.656410 28 C 7.586999 4.076726 1.341878 4.030660 4.674993 29 C 7.831496 3.615303 2.349865 4.943025 5.150464 30 C 6.916895 2.342547 3.606890 4.793846 4.714924 31 C 5.596668 1.353438 4.065411 3.682804 3.684839 32 H 7.980649 6.930664 6.830553 4.780092 3.122100 33 H 6.782822 3.431381 5.015707 4.275467 2.135545 34 H 4.110053 4.777576 5.736063 0.976366 3.217362 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448668 7.237662 10.603240 6.044147 6.836048 37 H 4.420603 8.729420 11.363489 6.582082 7.289974 38 H 6.768008 10.807970 12.681174 7.988268 8.796396 39 H 7.118212 9.743895 9.749177 5.797413 7.448662 40 H 4.920740 7.362485 7.959617 3.619900 5.597383 41 H 6.556614 4.511258 2.589683 2.246043 3.766726 42 H 8.865273 4.503374 2.593572 5.987103 6.119493 43 H 7.356766 2.554236 4.507039 5.763261 5.446317 44 H 4.151765 2.309873 6.139981 3.358440 2.072981 45 H 3.489189 3.837084 6.765939 2.724385 2.041279 46 H 4.206828 4.649766 5.473890 2.615517 5.169267 47 H 3.464308 4.389197 6.571546 3.936616 5.953736 48 H 4.608592 3.471784 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162942 11.241691 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927950 0.000000 11 C 2.201903 1.320524 5.654944 11.322661 2.084632 12 C 2.428929 3.599160 3.369687 10.039908 3.467600 13 C 3.296758 4.404941 2.968399 10.008632 4.285968 14 C 4.602919 5.889424 2.476519 10.046346 5.720084 15 C 5.731835 6.920458 3.169828 10.357011 6.772327 16 C 4.697795 6.419055 1.303868 8.888699 5.968818 17 C 6.008217 8.025155 2.305286 7.756522 7.324420 18 C 5.221108 7.349928 1.377438 6.859216 6.524978 19 C 8.228270 10.366261 6.483145 1.162239 9.078713 20 C 5.608523 7.846402 2.461030 5.390397 6.827371 21 C 6.522743 8.777602 3.730525 4.829850 7.698381 22 C 7.247496 9.497781 4.874885 3.508083 8.313629 23 C 7.172042 9.376984 5.086127 2.591339 8.142572 24 C 6.347803 8.507691 4.248050 3.509883 7.318969 25 C 5.513724 7.703430 2.867341 4.832066 6.620228 26 C 4.032520 4.368328 4.425232 11.345276 4.659876 27 C 4.408335 4.469458 5.183498 11.515523 4.782692 28 C 5.496017 5.049859 6.532816 12.830094 5.634741 29 C 6.187665 5.515365 7.205976 13.918378 6.311912 30 C 5.926704 5.429379 6.685878 13.787728 6.218840 31 C 4.917775 4.876472 5.360282 12.567065 5.442901 32 H 2.099795 2.149816 6.334946 9.624549 1.081753 33 H 3.230629 2.148021 6.151669 12.269054 3.144841 34 H 3.229008 5.002059 1.921693 8.162674 4.361391 35 H 5.082051 6.130176 3.320911 10.942716 6.139864 36 H 6.876778 8.915198 3.348993 7.712113 8.177480 37 H 6.891958 9.104683 4.071568 5.633663 8.093827 38 H 8.079693 10.312221 5.833897 3.489092 9.114813 39 H 6.608004 8.650390 4.888181 3.492866 7.456565 40 H 5.101111 7.181658 2.519352 5.646940 6.183429 41 H 4.195570 4.527643 4.927263 10.708770 4.579670 42 H 7.135902 6.242023 8.279488 14.920586 7.138386 43 H 6.722914 6.104809 7.446189 14.699345 6.989620 44 H 3.256576 3.959819 4.084380 10.971979 4.115712 45 H 2.511936 4.184315 2.758652 9.215215 3.742740 46 H 5.628507 6.944564 2.986742 9.629658 6.651282 47 H 6.629796 7.911759 3.467920 10.535646 7.733247 48 H 6.080013 6.931680 4.176793 11.319265 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559266 1.532888 0.000000 16 C 5.442575 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782152 4.813014 3.912257 4.670203 18 C 6.661862 4.379522 4.266507 3.668016 4.343728 19 C 10.360930 8.962791 8.925032 8.915561 9.256351 20 C 7.374864 5.359822 5.279503 4.930516 5.474338 21 C 8.368737 6.405261 6.525922 6.142995 6.763843 22 C 9.246654 7.484609 7.592211 7.340618 7.878805 23 C 9.242914 7.673304 7.625210 7.538688 7.927440 24 C 8.352190 6.826716 6.592811 6.594152 6.866878 25 C 7.375555 5.627585 5.337019 5.232400 5.557432 26 C 3.298165 2.514032 1.523567 2.534569 2.995633 27 C 3.710394 3.580683 2.532167 3.620004 3.662516 28 C 4.375660 4.720968 3.806715 4.767384 4.656429 29 C 4.688525 5.079993 4.350247 5.121795 5.096047 30 C 4.363246 4.392022 3.848214 4.420222 4.637411 31 C 3.672802 3.108368 2.562049 3.123245 3.615747 32 H 3.129313 4.453988 5.212208 6.623387 7.622730 33 H 1.081194 2.858399 3.576231 4.862503 5.899878 34 H 4.366783 2.653892 1.922022 2.480057 3.073655 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123984 5.740239 5.872315 4.948580 5.669753 37 H 8.615889 6.560175 6.818618 6.309549 7.041512 38 H 10.087233 8.347759 8.555193 8.272380 8.857744 39 H 8.597737 7.282564 6.933639 7.070185 7.209458 40 H 6.820370 5.136495 4.617552 4.606836 4.785553 41 H 3.993789 3.820294 2.723205 3.860303 3.814277 42 H 5.520901 6.127853 5.434079 6.172877 6.060657 43 H 5.014869 5.072943 4.697425 5.095098 5.350759 44 H 2.726357 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176594 2.730011 4.173124 46 H 6.055750 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752083 10.290044 6.760422 27 C 4.869612 7.232942 6.550393 10.525409 7.367877 28 C 6.123987 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983444 8.548522 12.909428 9.544152 30 C 5.868156 8.211952 7.959616 12.727805 9.090936 31 C 4.526454 6.850059 6.606926 11.486451 7.762237 32 H 6.751977 7.919933 7.032502 8.868960 7.123452 33 H 5.723515 7.622184 7.212805 11.277790 8.073482 34 H 2.436185 4.184680 3.169492 7.100536 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699544 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887107 7.130762 6.272196 9.761657 6.903005 42 H 7.638113 10.050432 9.625274 13.927485 10.614804 43 H 6.513101 8.771916 8.661001 13.621293 9.867023 44 H 3.381926 5.137866 5.005715 9.878829 6.125899 45 H 2.550380 3.917349 3.530032 8.124275 4.475612 46 H 2.764064 4.794658 4.184800 8.566122 5.079878 47 H 2.689893 4.481076 4.392492 9.426407 5.577313 48 H 3.434239 5.704170 5.400072 10.234681 6.522220 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033778 9.075262 9.029450 7.920555 6.709403 27 C 8.700376 9.608575 9.363336 8.141105 7.055680 28 C 10.083188 10.991815 10.722638 9.478811 8.417620 29 C 10.843163 11.851454 11.708761 10.519755 9.377258 30 C 10.324450 11.432524 11.452551 10.358160 9.126901 31 C 8.970368 10.102097 10.183130 9.140829 7.877979 32 H 7.902004 8.349420 8.074904 7.306868 6.800024 33 H 9.095439 10.057640 10.110042 9.201423 8.145117 34 H 5.110577 6.003483 5.847817 4.729489 3.537605 35 H 6.800735 8.070154 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253189 9.046737 8.670194 7.395969 6.411850 42 H 11.920651 12.917989 12.746564 11.537076 10.416430 43 H 11.053950 12.214241 12.317444 11.269091 10.005225 44 H 7.092579 8.250095 8.560376 7.781444 6.545143 45 H 5.418983 6.519388 6.815965 6.094619 4.903524 46 H 6.435286 7.421493 7.300182 6.144104 4.914717 47 H 6.773057 7.928163 8.083018 7.119446 5.808722 48 H 7.826868 8.928786 8.928318 7.816190 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632360 5.619143 6.445089 7.211828 7.222888 33 H 3.133944 3.638436 4.047230 4.051552 3.593586 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337195 9.144820 10.514360 11.160480 10.517372 38 H 10.054507 10.633255 12.018604 12.848774 12.383763 39 H 8.143525 8.179316 9.463115 10.596744 10.577008 40 H 5.888134 6.118060 7.457746 8.466631 8.308283 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976793 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652279 4.735099 5.441107 5.223924 47 H 4.005067 4.724222 5.637666 5.959449 5.405799 48 H 2.663180 3.187432 3.925587 4.235473 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483083 0.000000 33 H 3.099041 4.160671 0.000000 34 H 4.432177 4.992602 4.943477 0.000000 35 H 2.826885 7.117659 4.779481 3.483022 0.000000 36 H 7.847484 8.722828 8.547666 5.226738 5.203740 37 H 9.140231 8.363617 9.278233 5.640301 6.814243 38 H 11.037456 9.107757 10.902354 7.027937 8.939603 39 H 9.436732 7.355972 9.471082 5.015981 8.079451 40 H 7.118473 6.432077 7.550286 2.749096 5.623587 41 H 3.368667 5.273176 4.193600 3.168537 4.519165 42 H 3.389583 7.994760 4.818573 6.929467 6.058258 43 H 2.135477 8.013877 4.107962 6.553553 4.569802 44 H 2.800645 5.152354 2.688987 3.638212 2.564082 45 H 4.101926 4.590906 3.792127 2.551069 3.022426 46 H 4.247331 7.394411 6.229623 2.649469 3.061933 47 H 4.426932 8.580167 6.823550 3.884172 2.514479 48 H 3.065671 7.872801 5.720518 3.745643 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306853 0.000000 38 H 4.709207 2.457821 0.000000 39 H 6.300255 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808578 10.093143 7.332177 5.429179 42 H 11.086560 12.243693 13.920557 11.572738 9.485718 43 H 9.717749 11.163470 13.134143 11.540348 9.228536 44 H 6.028963 7.106472 9.059765 8.294960 6.099177 45 H 4.822906 5.523275 7.340185 6.664972 4.587908 46 H 5.806159 6.871088 8.446834 6.371392 4.035795 47 H 5.371783 6.958757 8.857336 7.538847 5.152526 48 H 6.700823 8.106799 9.918424 8.081792 5.696709 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976518 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491172 6.396890 6.059440 4.762528 4.399947 47 H 4.892508 6.874093 5.986095 4.910843 4.820450 48 H 3.549988 5.132954 4.547082 4.414828 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917134762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000023 0.000000 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2949 2773. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2451 1407. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000105 -0.000000290 -0.000000418 2 9 0.000000153 0.000000422 0.000000207 3 9 0.000000421 0.000001057 0.000000292 4 8 0.000000005 0.000000176 0.000000118 5 7 0.000000087 0.000000070 0.000000546 6 7 -0.000000241 0.000000054 0.000000464 7 7 -0.000000003 0.000000395 0.000000853 8 7 -0.000000181 -0.000000132 -0.000000376 9 7 -0.000000367 -0.000001078 -0.000000520 10 6 -0.000000062 -0.000000144 0.000000899 11 6 -0.000000223 0.000000129 0.000000845 12 6 0.000000020 0.000000117 0.000000344 13 6 0.000000042 0.000000270 0.000000060 14 6 0.000000038 0.000000213 -0.000000094 15 6 0.000000202 0.000000299 -0.000000372 16 6 0.000000125 -0.000000235 -0.000000240 17 6 -0.000000222 -0.000000562 -0.000000392 18 6 -0.000000029 -0.000000447 -0.000000445 19 6 -0.000000391 -0.000000978 -0.000000542 20 6 -0.000000192 -0.000000594 -0.000000383 21 6 -0.000000284 -0.000000862 -0.000000383 22 6 -0.000000269 -0.000001003 -0.000000449 23 6 -0.000000289 -0.000000831 -0.000000462 24 6 -0.000000203 -0.000000599 -0.000000407 25 6 -0.000000067 -0.000000512 -0.000000402 26 6 0.000000217 0.000000489 0.000000163 27 6 0.000000154 0.000000674 0.000000289 28 6 0.000000364 0.000000861 0.000000333 29 6 0.000000339 0.000001007 0.000000330 30 6 0.000000253 0.000000825 0.000000377 31 6 0.000000271 0.000000512 0.000000317 32 1 -0.000000091 -0.000000002 0.000000889 33 1 0.000000054 0.000000388 0.000000778 34 1 0.000000111 0.000000061 -0.000000160 35 1 0.000000099 0.000000123 -0.000000105 36 1 -0.000000247 -0.000000731 -0.000000422 37 1 -0.000000345 -0.000000924 -0.000000419 38 1 -0.000000414 -0.000001161 -0.000000495 39 1 -0.000000163 -0.000000494 -0.000000423 40 1 -0.000000075 -0.000000263 -0.000000364 41 1 0.000000224 0.000000603 0.000000139 42 1 0.000000431 0.000001183 0.000000405 43 1 0.000000297 0.000000883 0.000000387 44 1 0.000000012 0.000000052 0.000000379 45 1 -0.000000091 -0.000000101 0.000000191 46 1 0.000000171 0.000000318 -0.000000437 47 1 0.000000201 0.000000258 -0.000000571 48 1 0.000000264 0.000000504 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001183 RMS 0.000000453 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 0.000000037 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 2.73D-11 DEPred=-5.46D-12 R=-4.99D+00 Trust test=-4.99D+00 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.81976570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 -0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 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-3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 -0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57247 0.00000 0.00000 0.00001 0.00001 -1.57246 D15 2.56492 0.00000 0.00000 0.00001 0.00001 2.56493 D16 0.52384 0.00000 0.00000 0.00001 0.00001 0.52385 D17 1.52623 0.00000 0.00000 0.00001 0.00001 1.52624 D18 -0.61957 0.00000 0.00000 0.00001 0.00001 -0.61956 D19 -2.66064 0.00000 0.00000 0.00001 0.00001 -2.66063 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 -0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D30 0.91530 -0.00000 0.00000 0.00000 0.00000 0.91530 D31 3.03274 -0.00000 0.00000 0.00000 0.00000 3.03274 D32 -1.13711 0.00000 0.00000 0.00000 0.00000 -1.13711 D33 3.04566 -0.00000 0.00000 0.00000 0.00000 3.04566 D34 -1.12008 -0.00000 0.00000 0.00000 0.00000 -1.12008 D35 0.99325 0.00000 0.00000 0.00000 0.00000 0.99326 D36 -1.14883 -0.00000 0.00000 0.00000 0.00000 -1.14883 D37 0.96861 -0.00000 0.00000 0.00000 0.00000 0.96861 D38 3.08195 0.00000 0.00000 0.00000 0.00000 3.08195 D39 -1.04907 0.00000 0.00000 0.00000 0.00000 -1.04907 D40 1.07927 0.00000 0.00000 0.00000 0.00000 1.07927 D41 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 D42 3.12177 0.00000 0.00000 0.00000 0.00000 3.12177 D43 -1.03307 0.00000 0.00000 0.00000 0.00000 -1.03307 D44 1.03112 0.00000 0.00000 0.00000 0.00000 1.03112 D45 1.01597 -0.00000 0.00000 0.00000 0.00000 1.01597 D46 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D47 -1.07469 -0.00000 0.00000 0.00000 0.00000 -1.07469 D48 -0.01481 0.00000 0.00000 -0.00000 -0.00000 -0.01481 D49 -3.13958 0.00000 0.00000 -0.00000 -0.00000 -3.13958 D50 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 D51 -1.05800 -0.00000 0.00000 -0.00000 -0.00000 -1.05800 D52 -2.11352 0.00000 0.00000 0.00000 0.00000 -2.11352 D53 1.04489 0.00000 0.00000 0.00000 0.00000 1.04489 D54 1.00530 -0.00000 0.00000 0.00000 0.00000 1.00530 D55 3.10089 -0.00000 0.00000 0.00000 0.00000 3.10089 D56 -1.09044 -0.00000 0.00000 0.00000 0.00000 -1.09044 D57 -1.13255 0.00000 0.00000 0.00000 0.00000 -1.13255 D58 0.96304 0.00000 0.00000 0.00000 0.00000 0.96304 D59 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D60 3.08475 0.00000 0.00000 0.00000 0.00000 3.08475 D61 -1.10285 0.00000 0.00000 0.00000 0.00000 -1.10285 D62 0.98900 0.00000 0.00000 0.00000 0.00000 0.98900 D63 2.36158 -0.00000 0.00000 0.00000 0.00000 2.36158 D64 -0.80685 0.00000 0.00000 0.00000 0.00000 -0.80685 D65 -1.77326 -0.00000 0.00000 0.00000 0.00000 -1.77326 D66 1.34150 0.00000 0.00000 0.00000 0.00000 1.34151 D67 0.30085 -0.00000 0.00000 0.00000 0.00000 0.30085 D68 -2.86758 0.00000 0.00000 0.00000 0.00000 -2.86757 D69 -0.01272 0.00000 0.00000 -0.00000 -0.00000 -0.01272 D70 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D71 3.10374 0.00000 0.00000 -0.00000 -0.00000 3.10374 D72 -0.02226 -0.00000 0.00000 -0.00000 -0.00000 -0.02226 D73 2.87518 -0.00000 0.00000 -0.00002 -0.00002 2.87516 D74 -0.26813 -0.00000 0.00000 -0.00002 -0.00002 -0.26815 D75 -0.28280 -0.00000 0.00000 -0.00002 -0.00002 -0.28282 D76 2.85707 -0.00000 0.00000 -0.00002 -0.00002 2.85706 D77 3.12930 0.00000 0.00000 0.00000 0.00000 3.12930 D78 -0.03126 -0.00000 0.00000 -0.00000 -0.00000 -0.03126 D79 -0.01059 0.00000 0.00000 -0.00000 -0.00000 -0.01059 D80 3.11204 -0.00000 0.00000 -0.00000 -0.00000 3.11204 D81 -3.13240 -0.00000 0.00000 -0.00000 -0.00000 -3.13240 D82 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D85 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 -0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 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 0.000011 0.000004 NO Predicted change in Energy=-4.267156D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.974687 6.690759 2 9 0 -2.005712 10.809888 2.800686 3 9 0 2.376884 9.376349 -0.045204 4 8 0 1.082203 8.429153 4.468244 5 7 0 1.113724 11.197461 5.094419 6 7 0 2.110730 10.925697 5.960571 7 7 0 2.709668 12.600569 4.564311 8 7 0 -0.487485 7.381424 6.489829 9 7 0 3.762027 4.214173 11.976209 10 6 0 3.041271 11.791810 5.602527 11 6 0 1.488456 12.192839 4.270748 12 6 0 -0.111225 10.433391 5.111897 13 6 0 -0.056027 9.193826 4.178893 14 6 0 -1.351086 8.339116 4.375553 15 6 0 -1.359637 7.114138 3.454087 16 6 0 -1.472872 7.892048 5.805470 17 6 0 -2.183146 7.278339 8.048178 18 6 0 -0.863339 7.033936 7.768626 19 6 0 2.979138 4.695376 11.264642 20 6 0 0.124099 6.441114 8.680365 21 6 0 -0.114184 6.366108 10.060064 22 6 0 0.815961 5.792552 10.910350 23 6 0 2.015210 5.286094 10.390444 24 6 0 2.268730 5.363308 9.014988 25 6 0 1.329037 5.936197 8.173045 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179772 9.297356 1.971190 28 6 0 1.290969 9.730395 0.659125 29 6 0 0.322974 10.513908 0.051135 30 6 0 -0.795758 10.871928 0.795770 31 6 0 -0.904813 10.438427 2.106544 32 1 0 3.992243 11.844982 6.115375 33 1 0 0.847739 12.585389 3.493338 34 1 0 0.913499 7.994711 5.326200 35 1 0 -2.211900 8.970711 4.138445 36 1 0 -2.733202 7.070673 8.954773 37 1 0 -1.027586 6.775013 10.479590 38 1 0 0.624877 5.741280 11.976805 39 1 0 3.197435 4.972025 8.613620 40 1 0 1.520207 5.990304 7.107171 41 1 0 1.956273 8.687227 2.415417 42 1 0 0.444785 10.833879 -0.977523 43 1 0 -1.585661 11.482758 0.372739 44 1 0 -0.939446 11.086306 4.831002 45 1 0 -0.257529 10.108584 6.143626 46 1 0 -0.475115 6.499508 3.636285 47 1 0 -2.250843 6.507577 3.634403 48 1 0 -1.360416 7.421571 2.405469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907968 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790051 0.000000 5 N 5.436662 3.891312 5.597120 2.838418 0.000000 6 N 5.915080 5.190702 6.208112 3.085067 1.348369 7 N 7.622597 5.343382 5.635066 4.478681 2.190152 8 N 2.553890 5.260148 7.408845 2.765585 4.367285 9 N 9.343900 12.687021 13.156027 9.017597 10.155730 10 C 7.197946 5.855469 6.178407 4.053640 2.080111 11 C 6.593030 4.035201 5.229662 3.790696 1.345227 12 C 4.083232 3.012064 5.822689 2.419819 1.443817 13 C 4.030935 2.883121 4.878049 1.401433 2.494206 14 C 2.844724 3.002242 5.875092 2.436718 3.842160 15 C 3.713295 3.808270 5.596805 2.953026 5.047944 16 C 1.735557 4.222137 7.159201 2.933439 4.256975 17 C 1.713547 6.327678 9.523568 4.980242 5.912154 18 C 2.541054 6.343757 8.777350 4.077289 5.328705 19 C 8.184603 11.570417 12.255073 7.983137 9.155792 20 C 3.980310 7.628428 9.477668 4.755231 6.038311 21 C 4.696555 8.719153 10.834362 6.079140 7.036146 22 C 6.070422 9.944956 11.632035 6.965865 7.945234 23 C 6.760362 10.211981 11.214443 6.769178 7.987792 24 C 6.292555 9.303421 9.909756 5.610716 7.123359 25 C 4.977691 7.983462 8.970633 4.472282 6.099607 26 C 5.258510 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645482 3.656408 28 C 7.586999 4.076726 1.341879 4.030658 4.674991 29 C 7.831496 3.615303 2.349865 4.943024 5.150461 30 C 6.916896 2.342546 3.606890 4.793845 4.714921 31 C 5.596669 1.353438 4.065411 3.682803 3.684837 32 H 7.980656 6.930660 6.830539 4.780090 3.122100 33 H 6.782821 3.431378 5.015725 4.275478 2.135545 34 H 4.110056 4.777577 5.736061 0.976365 3.217363 35 H 2.840965 2.283569 6.222893 3.354574 4.114861 36 H 2.448669 7.237663 10.603240 6.044147 6.836048 37 H 4.420603 8.729405 11.363479 6.582071 7.289946 38 H 6.768008 10.807958 12.681165 7.988259 8.796369 39 H 7.118212 9.743901 9.749185 5.797421 7.448670 40 H 4.920739 7.362494 7.959626 3.619912 5.597400 41 H 6.556614 4.511258 2.589683 2.246041 3.766726 42 H 8.865274 4.503374 2.593573 5.987102 6.119490 43 H 7.356768 2.554236 4.507039 5.763260 5.446314 44 H 4.151765 2.309874 6.139982 3.358440 2.072981 45 H 3.489193 3.837085 6.765938 2.724385 2.041279 46 H 4.206827 4.649767 5.473890 2.615517 5.169268 47 H 3.464307 4.389198 6.571546 3.936616 5.953736 48 H 4.608592 3.471786 4.877946 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416299 0.000000 9 N 9.162927 11.241679 7.628250 0.000000 10 C 1.320702 1.357182 5.717598 9.927935 0.000000 11 C 2.201903 1.320524 5.654943 11.322649 2.084633 12 C 2.428929 3.599160 3.369683 10.039897 3.467600 13 C 3.296755 4.404943 2.968397 10.008628 4.285966 14 C 4.602918 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920461 3.169830 10.357018 6.772326 16 C 4.697797 6.419058 1.303868 8.888698 5.968821 17 C 6.008219 8.025155 2.305287 7.756521 7.324423 18 C 5.221106 7.349927 1.377438 6.859215 6.524977 19 C 8.228256 10.366250 6.483145 1.162239 9.078700 20 C 5.608517 7.846398 2.461030 5.390396 6.827365 21 C 6.522724 8.777582 3.730523 4.829850 7.698361 22 C 7.247476 9.497759 4.874884 3.508082 8.313608 23 C 7.172030 9.376974 5.086127 2.591339 8.142560 24 C 6.347803 8.507697 4.248052 3.509883 7.318972 25 C 5.513728 7.703439 2.867343 4.832066 6.620235 26 C 4.032513 4.368329 4.425231 11.345272 4.659871 27 C 4.408326 4.469460 5.183496 11.515520 4.782685 28 C 5.496007 5.049860 6.532815 12.830091 5.634732 29 C 6.187656 5.515363 7.205975 13.918375 6.311903 30 C 5.926697 5.429376 6.685877 13.787724 6.218833 31 C 4.917770 4.876470 5.360281 12.567061 5.442896 32 H 2.099795 2.149816 6.334946 9.624533 1.081753 33 H 3.230629 2.148021 6.151669 12.269044 3.144841 34 H 3.229004 5.002063 1.921694 8.162671 4.361391 35 H 5.082052 6.130177 3.320910 10.942715 6.139864 36 H 6.876782 8.915198 3.348994 7.712111 8.177483 37 H 6.891932 9.104653 4.071565 5.633663 8.093799 38 H 8.079666 10.312190 5.833895 3.489092 9.114784 39 H 6.608011 8.650405 4.888183 3.492866 7.456577 40 H 5.101128 7.181682 2.519356 5.646940 6.183450 41 H 4.195560 4.527649 4.927261 10.708768 4.579664 42 H 7.135893 6.242021 8.279488 14.920583 7.138377 43 H 6.722908 6.104804 7.446188 14.699341 6.989613 44 H 3.256577 3.959817 4.084376 10.971966 4.115712 45 H 2.511938 4.184314 2.758648 9.215201 3.742741 46 H 5.628504 6.944569 2.986744 9.629665 6.651281 47 H 6.629794 7.911761 3.467924 10.535656 7.733246 48 H 6.080009 6.931681 4.176795 11.319271 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374603 1.552438 0.000000 14 C 4.788023 2.542724 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204301 4.782150 4.813013 3.912257 4.670204 18 C 6.661859 4.379517 4.266504 3.668016 4.343731 19 C 10.360919 8.962780 8.925028 8.915561 9.256357 20 C 7.374858 5.359814 5.279500 4.930516 5.474342 21 C 8.368717 6.405244 6.525913 6.142992 6.763848 22 C 9.246634 7.484591 7.592202 7.340617 7.878812 23 C 9.242904 7.673294 7.625206 7.538688 7.927446 24 C 8.352194 6.826715 6.592813 6.594154 6.866882 25 C 7.375562 5.627587 5.337022 5.232403 5.557435 26 C 3.298169 2.514032 1.523566 2.534569 2.995633 27 C 3.710401 3.580682 2.532167 3.620004 3.662516 28 C 4.375666 4.720967 3.806714 4.767384 4.656429 29 C 4.688528 5.079993 4.350247 5.121796 5.096047 30 C 4.363246 4.392022 3.848214 4.420223 4.637412 31 C 3.672802 3.108368 2.562049 3.123246 3.615748 32 H 3.129314 4.453988 5.212206 6.623387 7.622727 33 H 1.081194 2.858399 3.576238 4.862506 5.899885 34 H 4.366788 2.653892 1.922023 2.480059 3.073657 35 H 4.908386 2.738591 2.167765 1.093678 2.154428 36 H 8.123981 5.740238 5.872314 4.948580 5.669755 37 H 8.615859 6.560150 6.818604 6.309544 7.041517 38 H 10.087204 8.347736 8.555182 8.272377 8.857751 39 H 8.597750 7.282569 6.933645 7.070189 7.209462 40 H 6.820392 5.136507 4.617562 4.606841 4.785554 41 H 3.993799 3.820293 2.723204 3.860303 3.814276 42 H 5.520904 6.127853 5.434079 6.172878 6.060658 43 H 5.014866 5.072943 4.697425 5.095098 5.350760 44 H 2.726354 1.091399 2.187957 2.814948 4.224995 45 H 3.301553 1.091499 2.176595 2.730013 4.173126 46 H 6.055756 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290040 6.760420 27 C 4.869611 7.232941 6.550392 10.525407 7.367875 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548521 12.909425 9.544151 30 C 5.868156 8.211952 7.959615 12.727801 9.090934 31 C 4.526454 6.850059 6.606924 11.486447 7.762235 32 H 6.751979 7.919937 7.032502 8.868946 7.123447 33 H 5.723517 7.622179 7.212801 11.277780 8.073476 34 H 2.436187 4.184682 3.169493 7.100533 3.779846 35 H 2.118643 4.260395 4.329887 9.798369 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738689 2.728249 4.582033 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761655 6.903003 42 H 7.638113 10.050432 9.625273 13.927483 10.614802 43 H 6.513101 8.771916 8.660999 13.621288 9.867021 44 H 3.381925 5.137863 5.005709 9.878816 6.125890 45 H 2.550382 3.917348 3.530027 8.124262 4.475603 46 H 2.764064 4.794659 4.184803 8.566130 5.079883 47 H 2.689894 4.481079 4.392496 9.426416 5.577320 48 H 3.434239 5.704171 5.400074 10.234687 6.522224 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033770 9.075254 9.029447 7.920557 6.709406 27 C 8.700369 9.608568 9.363334 8.141109 7.055684 28 C 10.083181 10.991809 10.722636 9.478814 8.417624 29 C 10.843155 11.851447 11.708758 10.519758 9.377262 30 C 10.324442 11.432516 11.452548 10.358162 9.126905 31 C 8.970359 10.102089 10.183126 9.140832 7.877982 32 H 7.901986 8.349399 8.074893 7.306871 6.800031 33 H 9.095418 10.057619 10.110033 9.201429 8.145125 34 H 5.110572 6.003477 5.847815 4.729491 3.537609 35 H 6.800731 8.070150 8.398354 7.541225 6.166402 36 H 2.928708 4.249050 5.271933 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253182 9.046731 8.670193 7.395972 6.411854 42 H 11.920644 12.917982 12.746562 11.537079 10.416434 43 H 11.053941 12.214232 12.317440 11.269094 10.005228 44 H 7.092560 8.250076 8.560365 7.781442 6.545143 45 H 5.418963 6.519368 6.815953 6.094616 4.903524 46 H 6.435293 7.421501 7.300188 6.144109 4.914720 47 H 6.773068 7.928174 8.083027 7.119451 5.808726 48 H 7.826872 8.928791 8.928322 7.816194 6.534863 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632353 5.619133 6.445078 7.211817 7.222880 33 H 3.133955 3.638452 4.047247 4.051565 3.593592 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038208 4.995286 5.051054 4.097994 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337182 9.144808 10.514348 11.160467 10.517358 38 H 10.054495 10.633245 12.018594 12.848764 12.383751 39 H 8.143531 8.179323 9.463123 10.596752 10.577014 40 H 5.888144 6.118070 7.457756 8.466641 8.308293 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043477 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321165 3.652280 4.735100 5.441108 5.223926 47 H 4.005068 4.724221 5.637666 5.959449 5.405800 48 H 2.663180 3.187432 3.925586 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483077 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432177 4.992600 4.943484 0.000000 35 H 2.826886 7.117660 4.779482 3.483024 0.000000 36 H 7.847484 8.722834 8.547661 5.226740 5.203741 37 H 9.140217 8.363590 9.278202 5.640292 6.814236 38 H 11.037444 9.107727 10.902325 7.027930 8.939598 39 H 9.436738 7.355984 9.471097 5.015987 8.079455 40 H 7.118482 6.432098 7.550308 2.749109 5.623592 41 H 3.368667 5.273166 4.193618 3.168535 4.519165 42 H 3.389583 7.994748 4.818585 6.929466 6.058259 43 H 2.135477 8.013869 4.107964 6.553553 4.569803 44 H 2.800646 5.152355 2.688982 3.638212 2.564083 45 H 4.101927 4.590908 3.792124 2.551069 3.022429 46 H 4.247332 7.394408 6.229633 2.649470 3.061933 47 H 4.426932 8.580166 6.823556 3.884174 2.514479 48 H 3.065672 7.872796 5.720526 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306861 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300251 4.958166 4.303582 0.000000 40 H 4.761546 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808567 10.093134 7.332185 5.429190 42 H 11.086561 12.243681 13.920546 11.572746 9.485728 43 H 9.717749 11.163456 13.134131 11.540354 9.228545 44 H 6.028960 7.106445 9.059741 8.294963 6.099187 45 H 4.822905 5.523248 7.340161 6.664975 4.587919 46 H 5.806160 6.871095 8.446843 6.371396 4.035795 47 H 5.371786 6.958769 8.857350 7.538850 5.152525 48 H 6.700825 8.106802 9.918429 8.081796 5.696711 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976520 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491172 6.396891 6.059442 4.762528 4.399948 47 H 4.892507 6.874094 5.986096 4.910843 4.820452 48 H 3.549987 5.132955 4.547083 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9919371063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000021 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1615 1399. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2269 228. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 -0.000000337 -0.000000296 2 9 0.000000127 0.000000410 0.000000273 3 9 0.000000368 0.000001064 0.000000330 4 8 0.000000143 0.000000205 -0.000000013 5 7 -0.000000174 0.000000116 0.000000520 6 7 0.000000021 -0.000000130 0.000000688 7 7 -0.000000104 0.000000097 0.000000952 8 7 0.000000056 -0.000000282 -0.000000164 9 7 -0.000000386 -0.000001100 -0.000000532 10 6 -0.000000143 0.000000211 0.000000726 11 6 0.000000195 0.000000349 0.000000702 12 6 -0.000000064 -0.000000028 0.000000295 13 6 0.000000114 0.000000176 0.000000129 14 6 0.000000133 0.000000104 -0.000000213 15 6 0.000000182 0.000000332 -0.000000406 16 6 -0.000000095 -0.000000002 -0.000000261 17 6 -0.000000104 -0.000000525 -0.000000440 18 6 -0.000000210 -0.000000464 -0.000000296 19 6 -0.000000245 -0.000001011 -0.000000418 20 6 -0.000000203 -0.000000581 -0.000000419 21 6 -0.000000291 -0.000000843 -0.000000472 22 6 -0.000000424 -0.000000950 -0.000000460 23 6 -0.000000298 -0.000000859 -0.000000477 24 6 -0.000000164 -0.000000577 -0.000000487 25 6 -0.000000179 -0.000000432 -0.000000380 26 6 0.000000129 0.000000500 0.000000198 27 6 0.000000331 0.000000646 0.000000126 28 6 0.000000310 0.000000935 0.000000256 29 6 0.000000367 0.000000967 0.000000383 30 6 0.000000323 0.000000809 0.000000309 31 6 0.000000140 0.000000637 0.000000204 32 1 -0.000000192 -0.000000025 0.000000877 33 1 0.000000024 0.000000357 0.000000776 34 1 -0.000000054 0.000000039 0.000000031 35 1 0.000000077 0.000000213 -0.000000123 36 1 -0.000000208 -0.000000718 -0.000000557 37 1 -0.000000325 -0.000000982 -0.000000423 38 1 -0.000000421 -0.000001203 -0.000000473 39 1 -0.000000115 -0.000000492 -0.000000428 40 1 -0.000000035 -0.000000264 -0.000000376 41 1 0.000000228 0.000000601 0.000000164 42 1 0.000000419 0.000001168 0.000000451 43 1 0.000000309 0.000000862 0.000000399 44 1 -0.000000062 0.000000107 0.000000348 45 1 -0.000000111 -0.000000176 0.000000294 46 1 0.000000219 0.000000302 -0.000000423 47 1 0.000000190 0.000000263 -0.000000556 48 1 0.000000264 0.000000510 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001203 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000038 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= 8.19D-12 DEPred=-4.27D-12 R=-1.92D+00 Trust test=-1.92D+00 RLast= 4.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.37225295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 -0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 -0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.957522D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963370 7.974700 6.690765 2 9 0 -2.005714 10.809886 2.800683 3 9 0 2.376882 9.376342 -0.045206 4 8 0 1.082204 8.429160 4.468248 5 7 0 1.113724 11.197468 5.094415 6 7 0 2.110725 10.925711 5.960577 7 7 0 2.709675 12.600567 4.564302 8 7 0 -0.487484 7.381430 6.489833 9 7 0 3.762022 4.214153 11.976204 10 6 0 3.041269 11.791820 5.602529 11 6 0 1.488463 12.192836 4.270735 12 6 0 -0.111225 10.433398 5.111893 13 6 0 -0.056026 9.193830 4.178893 14 6 0 -1.351085 8.339121 4.375557 15 6 0 -1.359636 7.114140 3.454094 16 6 0 -1.472870 7.892056 5.805475 17 6 0 -2.183143 7.278349 8.048184 18 6 0 -0.863337 7.033942 7.768631 19 6 0 2.979135 4.695361 11.264638 20 6 0 0.124100 6.441115 8.680367 21 6 0 -0.114192 6.366087 10.060064 22 6 0 0.815951 5.792525 10.910347 23 6 0 2.015208 5.286085 10.390443 24 6 0 2.268737 5.363320 9.014989 25 6 0 1.329045 5.936214 8.173049 26 6 0 0.063084 9.648903 2.729764 27 6 0 1.179772 9.297355 1.971189 28 6 0 1.290967 9.730390 0.659122 29 6 0 0.322971 10.513899 0.051130 30 6 0 -0.795762 10.871920 0.795765 31 6 0 -0.904815 10.438423 2.106541 32 1 0 3.992238 11.844997 6.115383 33 1 0 0.847753 12.585377 3.493316 34 1 0 0.913498 7.994719 5.326205 35 1 0 -2.211898 8.970715 4.138447 36 1 0 -2.733199 7.070685 8.954779 37 1 0 -1.027600 6.774976 10.479590 38 1 0 0.624861 5.741235 11.976800 39 1 0 3.197448 4.972051 8.613622 40 1 0 1.520222 5.990338 7.107176 41 1 0 1.956274 8.687228 2.415417 42 1 0 0.444780 10.833866 -0.977529 43 1 0 -1.585665 11.482748 0.372733 44 1 0 -0.939446 11.086313 4.830995 45 1 0 -0.257530 10.108595 6.143624 46 1 0 -0.475113 6.499511 3.636293 47 1 0 -2.250841 6.507579 3.634414 48 1 0 -1.360416 7.421570 2.405475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790054 0.000000 5 N 5.436659 3.891314 5.597122 2.838416 0.000000 6 N 5.915073 5.190705 6.208125 3.085072 1.348369 7 N 7.622594 5.343387 5.635063 4.478675 2.190152 8 N 2.553890 5.260149 7.408846 2.765586 4.367288 9 N 9.343900 12.687028 13.156030 9.017600 10.155746 10 C 7.197940 5.855473 6.178418 4.053641 2.080111 11 C 6.593029 4.035205 5.229653 3.790688 1.345227 12 C 4.083230 3.012064 5.822690 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002240 5.875092 2.436718 3.842159 15 C 3.713296 3.808268 5.596805 2.953027 5.047943 16 C 1.735557 4.222136 7.159201 2.933438 4.256973 17 C 1.713547 6.327678 9.523569 4.980241 5.912155 18 C 2.541054 6.343759 8.777352 4.077289 5.328709 19 C 8.184604 11.570423 12.255076 7.983140 9.155807 20 C 3.980310 7.628431 9.477669 4.755232 6.038319 21 C 4.696554 8.719164 10.834370 6.079148 7.036170 22 C 6.070422 9.944967 11.632042 6.965872 7.945259 23 C 6.760363 10.211986 11.214445 6.769181 7.987805 24 C 6.292556 9.303419 9.909752 5.610712 7.123358 25 C 4.977692 7.983459 8.970627 4.472276 6.099601 26 C 5.258509 2.373359 3.623314 2.355570 3.015539 27 C 6.417900 3.622585 2.346308 2.645484 3.656410 28 C 7.586999 4.076726 1.341878 4.030660 4.674993 29 C 7.831496 3.615303 2.349865 4.943026 5.150464 30 C 6.916895 2.342547 3.606890 4.793847 4.714924 31 C 5.596668 1.353438 4.065411 3.682804 3.684839 32 H 7.980648 6.930665 6.830555 4.780093 3.122100 33 H 6.782823 3.431382 5.015704 4.275465 2.135545 34 H 4.110053 4.777575 5.736064 0.976366 3.217362 35 H 2.840965 2.283567 6.222892 3.354573 4.114859 36 H 2.448668 7.237662 10.603240 6.044147 6.836048 37 H 4.420603 8.729423 11.363492 6.582084 7.289980 38 H 6.768008 10.807973 12.681176 7.988270 8.796402 39 H 7.118213 9.743894 9.749175 5.797412 7.448660 40 H 4.920741 7.362483 7.959614 3.619897 5.597379 41 H 6.556614 4.511258 2.589683 2.246043 3.766726 42 H 8.865273 4.503374 2.593572 5.987104 6.119493 43 H 7.356766 2.554236 4.507039 5.763261 5.446318 44 H 4.151765 2.309872 6.139981 3.358440 2.072981 45 H 3.489189 3.837083 6.765939 2.724385 2.041279 46 H 4.206829 4.649765 5.473890 2.615517 5.169267 47 H 3.464308 4.389196 6.571547 3.936616 5.953736 48 H 4.608592 3.471784 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426368 6.416299 0.000000 9 N 9.162945 11.241694 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927953 0.000000 11 C 2.201903 1.320524 5.654944 11.322663 2.084632 12 C 2.428929 3.599160 3.369688 10.039911 3.467600 13 C 3.296759 4.404940 2.968399 10.008633 4.285968 14 C 4.602919 5.889424 2.476519 10.046346 5.720084 15 C 5.731836 6.920458 3.169827 10.357011 6.772328 16 C 4.697794 6.419055 1.303868 8.888699 5.968818 17 C 6.008216 8.025155 2.305286 7.756522 7.324420 18 C 5.221108 7.349929 1.377438 6.859216 6.524978 19 C 8.228273 10.366263 6.483146 1.162239 9.078715 20 C 5.608524 7.846403 2.461030 5.390397 6.827371 21 C 6.522747 8.777607 3.730525 4.829850 7.698385 22 C 7.247501 9.497785 4.874885 3.508083 8.313634 23 C 7.172045 9.376986 5.086128 2.591339 8.142574 24 C 6.347802 8.507690 4.248050 3.509884 7.318968 25 C 5.513723 7.703428 2.867340 4.832066 6.620226 26 C 4.032521 4.368328 4.425233 11.345277 4.659877 27 C 4.408337 4.469457 5.183498 11.515523 4.782693 28 C 5.496019 5.049859 6.532816 12.830095 5.634742 29 C 6.187666 5.515365 7.205976 13.918379 6.311913 30 C 5.926705 5.429380 6.685878 13.787729 6.218842 31 C 4.917776 4.876473 5.360282 12.567066 5.442902 32 H 2.099795 2.149816 6.334946 9.624552 1.081753 33 H 3.230629 2.148021 6.151669 12.269057 3.144841 34 H 3.229009 5.002058 1.921693 8.162675 4.361391 35 H 5.082051 6.130176 3.320911 10.942716 6.139864 36 H 6.876778 8.915198 3.348993 7.712113 8.177479 37 H 6.891964 9.104690 4.071569 5.633663 8.093833 38 H 8.079699 10.312227 5.833897 3.489092 9.114820 39 H 6.608002 8.650386 4.888180 3.492866 7.456562 40 H 5.101107 7.181653 2.519352 5.646940 6.183424 41 H 4.195572 4.527642 4.927263 10.708771 4.579671 42 H 7.135903 6.242024 8.279488 14.920586 7.138388 43 H 6.722916 6.104811 7.446189 14.699346 6.989622 44 H 3.256576 3.959819 4.084381 10.971982 4.115712 45 H 2.511935 4.184315 2.758653 9.215218 3.742740 46 H 5.628508 6.944564 2.986741 9.629657 6.651282 47 H 6.629796 7.911758 3.467920 10.535644 7.733247 48 H 6.080014 6.931680 4.176793 11.319265 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788020 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559266 1.532888 0.000000 16 C 5.442575 2.965392 2.519490 1.503118 2.479308 17 C 7.204304 4.782152 4.813014 3.912256 4.670203 18 C 6.661863 4.379523 4.266507 3.668016 4.343728 19 C 10.360932 8.962793 8.925033 8.915562 9.256351 20 C 7.374865 5.359823 5.279503 4.930516 5.474337 21 C 8.368742 6.405265 6.525924 6.142995 6.763842 22 C 9.246659 7.484612 7.592213 7.340619 7.878804 23 C 9.242916 7.673307 7.625211 7.538688 7.927439 24 C 8.352188 6.826717 6.592811 6.594151 6.866878 25 C 7.375553 5.627585 5.337018 5.232400 5.557432 26 C 3.298165 2.514032 1.523567 2.534569 2.995632 27 C 3.710392 3.580683 2.532167 3.620004 3.662516 28 C 4.375659 4.720968 3.806715 4.767384 4.656429 29 C 4.688525 5.079993 4.350247 5.121795 5.096047 30 C 4.363246 4.392022 3.848214 4.420222 4.637411 31 C 3.672803 3.108368 2.562049 3.123245 3.615747 32 H 3.129313 4.453988 5.212208 6.623387 7.622730 33 H 1.081193 2.858399 3.576230 4.862502 5.899877 34 H 4.366782 2.653892 1.922022 2.480057 3.073655 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123985 5.740240 5.872315 4.948580 5.669753 37 H 8.615896 6.560180 6.818621 6.309550 7.041511 38 H 10.087240 8.347764 8.555196 8.272380 8.857743 39 H 8.597734 7.282563 6.933638 7.070184 7.209458 40 H 6.820366 5.136493 4.617550 4.606835 4.785554 41 H 3.993788 3.820294 2.723205 3.860304 3.814277 42 H 5.520901 6.127853 5.434079 6.172877 6.060657 43 H 5.014869 5.072943 4.697425 5.095097 5.350758 44 H 2.726358 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176594 2.730011 4.173124 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451889 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752083 10.290045 6.760423 27 C 4.869612 7.232942 6.550394 10.525410 7.367878 28 C 6.123987 8.525267 7.902972 11.860793 8.747644 29 C 6.573552 8.983444 8.548523 12.909429 9.544153 30 C 5.868156 8.211952 7.959616 12.727806 9.090937 31 C 4.526454 6.850059 6.606926 11.486452 7.762237 32 H 6.751976 7.919932 7.032502 8.868963 7.123452 33 H 5.723515 7.622185 7.212806 11.277792 8.073483 34 H 2.436184 4.184680 3.169492 7.100536 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699544 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826333 2.738686 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881283 4.631996 2.674342 3.407062 40 H 3.777507 4.032293 2.684770 4.592372 2.151113 41 H 4.887107 7.130762 6.272197 9.761658 6.903005 42 H 7.638113 10.050432 9.625274 13.927486 10.614804 43 H 6.513100 8.771916 8.661001 13.621293 9.867023 44 H 3.381927 5.137867 5.005717 9.878831 6.125901 45 H 2.550380 3.917350 3.530034 8.124278 4.475614 46 H 2.764064 4.794657 4.184800 8.566121 5.079877 47 H 2.689893 4.481076 4.392491 9.426405 5.577312 48 H 3.434239 5.704170 5.400072 10.234681 6.522220 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033780 9.075264 9.029451 7.920554 6.709402 27 C 8.700377 9.608576 9.363337 8.141105 7.055679 28 C 10.083190 10.991817 10.722638 9.478810 8.417619 29 C 10.843164 11.851455 11.708761 10.519754 9.377257 30 C 10.324452 11.432526 11.452552 10.358159 9.126900 31 C 8.970370 10.102099 10.183131 9.140829 7.877978 32 H 7.902008 8.349425 8.074906 7.306867 6.800022 33 H 9.095443 10.057644 10.110044 9.201422 8.145116 34 H 5.110579 6.003484 5.847818 4.729488 3.537604 35 H 6.800735 8.070154 8.398355 7.541223 6.166400 36 H 2.928705 4.249048 5.271935 5.285649 4.289517 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253190 9.046738 8.670195 7.395968 6.411849 42 H 11.920653 12.917991 12.746564 11.537075 10.416429 43 H 11.053951 12.214242 12.317445 11.269091 10.005224 44 H 7.092583 8.250099 8.560379 7.781445 6.545142 45 H 5.418987 6.519392 6.815968 6.094620 4.903524 46 H 6.435285 7.421492 7.300181 6.144103 4.914717 47 H 6.773055 7.928161 8.083017 7.119446 5.808722 48 H 7.826867 8.928785 8.928317 7.816189 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632361 5.619144 6.445092 7.211830 7.222890 33 H 3.133943 3.638433 4.047228 4.051551 3.593585 34 H 3.193906 3.608863 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337197 9.144822 10.514363 11.160482 10.517374 38 H 10.054509 10.633257 12.018606 12.848777 12.383765 39 H 8.143523 8.179314 9.463114 10.596743 10.577006 40 H 5.888132 6.118058 7.457744 8.466629 8.308281 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921158 4.976793 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652279 4.735099 5.441107 5.223924 47 H 4.005067 4.724222 5.637666 5.959449 5.405799 48 H 2.663180 3.187433 3.925587 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483084 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992602 4.943475 0.000000 35 H 2.826885 7.117659 4.779481 3.483022 0.000000 36 H 7.847484 8.722828 8.547667 5.226738 5.203740 37 H 9.140234 8.363623 9.278240 5.640303 6.814244 38 H 11.037459 9.107763 10.902361 7.027939 8.939604 39 H 9.436731 7.355968 9.471079 5.015980 8.079451 40 H 7.118470 6.432071 7.550281 2.749094 5.623586 41 H 3.368667 5.273177 4.193597 3.168538 4.519165 42 H 3.389583 7.994763 4.818572 6.929467 6.058258 43 H 2.135477 8.013879 4.107962 6.553552 4.569801 44 H 2.800645 5.152354 2.688988 3.638212 2.564082 45 H 4.101926 4.590906 3.792127 2.551069 3.022426 46 H 4.247331 7.394412 6.229622 2.649469 3.061933 47 H 4.426931 8.580167 6.823550 3.884172 2.514479 48 H 3.065671 7.872802 5.720517 3.745643 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306851 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761552 4.298864 4.957516 2.473736 0.000000 41 H 8.207777 8.808581 10.093145 7.332175 5.429176 42 H 11.086560 12.243695 13.920559 11.572737 9.485716 43 H 9.717749 11.163473 13.134146 11.540347 9.228534 44 H 6.028964 7.106477 9.059770 8.294959 6.099174 45 H 4.822906 5.523281 7.340190 6.664972 4.587906 46 H 5.806159 6.871087 8.446832 6.371392 4.035796 47 H 5.371782 6.958754 8.857334 7.538847 5.152527 48 H 6.700823 8.106798 9.918423 8.081791 5.696709 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469431 5.976518 4.522263 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491172 6.396890 6.059440 4.762528 4.399947 47 H 4.892508 6.874093 5.986095 4.910843 4.820450 48 H 3.549988 5.132954 4.547081 4.414828 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916635601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000025 0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 949. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 949. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2208 1157. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000113 -0.000000310 -0.000000371 2 9 0.000000133 0.000000434 0.000000207 3 9 0.000000416 0.000001058 0.000000299 4 8 0.000000012 0.000000188 0.000000087 5 7 0.000000017 0.000000034 0.000000548 6 7 -0.000000175 0.000000041 0.000000509 7 7 -0.000000012 0.000000323 0.000000932 8 7 -0.000000112 -0.000000157 -0.000000360 9 7 -0.000000348 -0.000001087 -0.000000502 10 6 -0.000000062 -0.000000082 0.000000826 11 6 -0.000000160 0.000000209 0.000000804 12 6 0.000000004 0.000000111 0.000000326 13 6 0.000000046 0.000000271 0.000000076 14 6 0.000000057 0.000000210 -0.000000133 15 6 0.000000203 0.000000301 -0.000000363 16 6 0.000000090 -0.000000229 -0.000000254 17 6 -0.000000216 -0.000000563 -0.000000405 18 6 -0.000000115 -0.000000429 -0.000000422 19 6 -0.000000497 -0.000000916 -0.000000644 20 6 -0.000000183 -0.000000602 -0.000000351 21 6 -0.000000283 -0.000000860 -0.000000379 22 6 -0.000000218 -0.000001024 -0.000000477 23 6 -0.000000249 -0.000000854 -0.000000404 24 6 -0.000000197 -0.000000613 -0.000000335 25 6 -0.000000074 -0.000000510 -0.000000415 26 6 0.000000225 0.000000481 0.000000187 27 6 0.000000177 0.000000666 0.000000267 28 6 0.000000343 0.000000877 0.000000318 29 6 0.000000344 0.000000999 0.000000354 30 6 0.000000274 0.000000821 0.000000358 31 6 0.000000256 0.000000527 0.000000286 32 1 -0.000000110 -0.000000015 0.000000886 33 1 0.000000033 0.000000386 0.000000773 34 1 0.000000109 0.000000044 -0.000000145 35 1 0.000000086 0.000000129 -0.000000103 36 1 -0.000000222 -0.000000722 -0.000000461 37 1 -0.000000334 -0.000000923 -0.000000426 38 1 -0.000000416 -0.000001153 -0.000000505 39 1 -0.000000167 -0.000000493 -0.000000432 40 1 -0.000000075 -0.000000265 -0.000000373 41 1 0.000000228 0.000000595 0.000000147 42 1 0.000000430 0.000001181 0.000000414 43 1 0.000000298 0.000000882 0.000000391 44 1 0.000000010 0.000000055 0.000000382 45 1 -0.000000089 -0.000000102 0.000000211 46 1 0.000000176 0.000000317 -0.000000433 47 1 0.000000197 0.000000258 -0.000000568 48 1 0.000000264 0.000000511 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001181 RMS 0.000000452 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 0.000000038 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -1.32D-11 DEPred=-5.96D-12 R= 2.21D+00 Trust test= 2.21D+00 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.49843213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 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D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.526111D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.974685 6.690758 2 9 0 -2.005712 10.809889 2.800686 3 9 0 2.376884 9.376349 -0.045203 4 8 0 1.082202 8.429153 4.468244 5 7 0 1.113724 11.197461 5.094420 6 7 0 2.110732 10.925695 5.960570 7 7 0 2.709668 12.600569 4.564311 8 7 0 -0.487486 7.381424 6.489828 9 7 0 3.762027 4.214176 11.976210 10 6 0 3.041272 11.791808 5.602526 11 6 0 1.488455 12.192839 4.270749 12 6 0 -0.111224 10.433390 5.111898 13 6 0 -0.056027 9.193825 4.178893 14 6 0 -1.351087 8.339116 4.375553 15 6 0 -1.359638 7.114138 3.454086 16 6 0 -1.472873 7.892047 5.805469 17 6 0 -2.183147 7.278337 8.048178 18 6 0 -0.863340 7.033936 7.768626 19 6 0 2.979138 4.695378 11.264642 20 6 0 0.124099 6.441114 8.680365 21 6 0 -0.114184 6.366109 10.060064 22 6 0 0.815961 5.792553 10.910350 23 6 0 2.015210 5.286096 10.390445 24 6 0 2.268730 5.363308 9.014988 25 6 0 1.329037 5.936197 8.173045 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179772 9.297356 1.971191 28 6 0 1.290969 9.730396 0.659125 29 6 0 0.322975 10.513909 0.051135 30 6 0 -0.795758 10.871929 0.795771 31 6 0 -0.904813 10.438428 2.106545 32 1 0 3.992245 11.844980 6.115373 33 1 0 0.847738 12.585390 3.493340 34 1 0 0.913499 7.994710 5.326200 35 1 0 -2.211900 8.970711 4.138445 36 1 0 -2.733202 7.070670 8.954772 37 1 0 -1.027586 6.775014 10.479590 38 1 0 0.624878 5.741282 11.976805 39 1 0 3.197435 4.972026 8.613621 40 1 0 1.520207 5.990304 7.107171 41 1 0 1.956272 8.687226 2.415417 42 1 0 0.444786 10.833880 -0.977523 43 1 0 -1.585660 11.482760 0.372740 44 1 0 -0.939445 11.086306 4.831003 45 1 0 -0.257528 10.108583 6.143627 46 1 0 -0.475115 6.499507 3.636284 47 1 0 -2.250844 6.507577 3.634402 48 1 0 -1.360416 7.421572 2.405468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790051 0.000000 5 N 5.436664 3.891311 5.597119 2.838418 0.000000 6 N 5.915081 5.190702 6.208110 3.085066 1.348369 7 N 7.622598 5.343381 5.635066 4.478682 2.190152 8 N 2.553890 5.260148 7.408845 2.765585 4.367285 9 N 9.343899 12.687020 13.156027 9.017596 10.155728 10 C 7.197948 5.855468 6.178406 4.053640 2.080111 11 C 6.593031 4.035200 5.229663 3.790697 1.345227 12 C 4.083233 3.012065 5.822689 2.419819 1.443817 13 C 4.030935 2.883121 4.878049 1.401433 2.494206 14 C 2.844724 3.002242 5.875092 2.436718 3.842160 15 C 3.713295 3.808270 5.596804 2.953026 5.047944 16 C 1.735558 4.222137 7.159200 2.933439 4.256975 17 C 1.713547 6.327678 9.523568 4.980242 5.912155 18 C 2.541054 6.343758 8.777350 4.077289 5.328705 19 C 8.184603 11.570416 12.255073 7.983136 9.155790 20 C 3.980310 7.628428 9.477668 4.755231 6.038310 21 C 4.696555 8.719153 10.834362 6.079140 7.036145 22 C 6.070422 9.944955 11.632034 6.965864 7.945233 23 C 6.760362 10.211980 11.214443 6.769178 7.987790 24 C 6.292555 9.303421 9.909756 5.610715 7.123358 25 C 4.977691 7.983462 8.970632 4.472282 6.099606 26 C 5.258510 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645482 3.656408 28 C 7.586999 4.076726 1.341879 4.030658 4.674990 29 C 7.831497 3.615303 2.349865 4.943024 5.150461 30 C 6.916897 2.342546 3.606890 4.793845 4.714920 31 C 5.596670 1.353438 4.065411 3.682803 3.684836 32 H 7.980657 6.930660 6.830537 4.780090 3.122100 33 H 6.782821 3.431377 5.015727 4.275479 2.135545 34 H 4.110056 4.777577 5.736061 0.976365 3.217363 35 H 2.840965 2.283569 6.222893 3.354574 4.114861 36 H 2.448669 7.237663 10.603240 6.044148 6.836049 37 H 4.420603 8.729405 11.363478 6.582071 7.289945 38 H 6.768008 10.807957 12.681164 7.988259 8.796368 39 H 7.118212 9.743900 9.749185 5.797420 7.448669 40 H 4.920739 7.362494 7.959626 3.619912 5.597399 41 H 6.556613 4.511258 2.589683 2.246041 3.766726 42 H 8.865274 4.503374 2.593573 5.987102 6.119490 43 H 7.356768 2.554236 4.507039 5.763260 5.446314 44 H 4.151766 2.309874 6.139983 3.358440 2.072980 45 H 3.489195 3.837086 6.765938 2.724385 2.041279 46 H 4.206826 4.649768 5.473890 2.615516 5.169268 47 H 3.464306 4.389198 6.571546 3.936616 5.953736 48 H 4.608591 3.471786 4.877946 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416299 0.000000 9 N 9.162925 11.241677 7.628250 0.000000 10 C 1.320702 1.357182 5.717598 9.927933 0.000000 11 C 2.201903 1.320524 5.654943 11.322647 2.084633 12 C 2.428929 3.599160 3.369683 10.039895 3.467600 13 C 3.296755 4.404943 2.968397 10.008627 4.285966 14 C 4.602918 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920461 3.169830 10.357018 6.772326 16 C 4.697797 6.419058 1.303868 8.888698 5.968821 17 C 6.008221 8.025156 2.305287 7.756521 7.324424 18 C 5.221107 7.349927 1.377438 6.859215 6.524977 19 C 8.228254 10.366248 6.483145 1.162239 9.078698 20 C 5.608516 7.846397 2.461030 5.390396 6.827365 21 C 6.522724 8.777581 3.730523 4.829849 7.698361 22 C 7.247475 9.497758 4.874884 3.508082 8.313607 23 C 7.172029 9.376973 5.086127 2.591338 8.142559 24 C 6.347801 8.507696 4.248052 3.509883 7.318971 25 C 5.513727 7.703438 2.867343 4.832066 6.620235 26 C 4.032512 4.368328 4.425231 11.345272 4.659870 27 C 4.408325 4.469460 5.183496 11.515519 4.782684 28 C 5.496005 5.049860 6.532815 12.830090 5.634731 29 C 6.187654 5.515362 7.205975 13.918374 6.311902 30 C 5.926696 5.429374 6.685877 13.787723 6.218832 31 C 4.917769 4.876469 5.360281 12.567060 5.442895 32 H 2.099795 2.149816 6.334946 9.624531 1.081753 33 H 3.230629 2.148021 6.151669 12.269042 3.144841 34 H 3.229004 5.002064 1.921694 8.162671 4.361391 35 H 5.082052 6.130177 3.320910 10.942714 6.139865 36 H 6.876784 8.915199 3.348994 7.712111 8.177484 37 H 6.891932 9.104652 4.071564 5.633663 8.093799 38 H 8.079665 10.312189 5.833895 3.489092 9.114783 39 H 6.608009 8.650404 4.888183 3.492865 7.456575 40 H 5.101127 7.181682 2.519356 5.646940 6.183450 41 H 4.195559 4.527649 4.927261 10.708767 4.579663 42 H 7.135891 6.242020 8.279488 14.920582 7.138375 43 H 6.722907 6.104803 7.446188 14.699340 6.989612 44 H 3.256578 3.959817 4.084375 10.971964 4.115712 45 H 2.511938 4.184314 2.758647 9.215199 3.742742 46 H 5.628503 6.944569 2.986744 9.629666 6.651280 47 H 6.629794 7.911761 3.467924 10.535657 7.733246 48 H 6.080008 6.931681 4.176795 11.319272 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542724 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204302 4.782150 4.813014 3.912257 4.670204 18 C 6.661859 4.379517 4.266504 3.668016 4.343731 19 C 10.360917 8.962778 8.925027 8.915561 9.256358 20 C 7.374857 5.359813 5.279499 4.930516 5.474342 21 C 8.368716 6.405242 6.525913 6.142992 6.763849 22 C 9.246632 7.484589 7.592202 7.340617 7.878812 23 C 9.242903 7.673292 7.625205 7.538688 7.927446 24 C 8.352193 6.826714 6.592812 6.594154 6.866883 25 C 7.375562 5.627586 5.337022 5.232403 5.557436 26 C 3.298169 2.514032 1.523566 2.534569 2.995633 27 C 3.710401 3.580682 2.532167 3.620004 3.662516 28 C 4.375667 4.720967 3.806714 4.767384 4.656429 29 C 4.688528 5.079993 4.350247 5.121796 5.096048 30 C 4.363245 4.392022 3.848214 4.420223 4.637412 31 C 3.672802 3.108368 2.562050 3.123246 3.615748 32 H 3.129314 4.453988 5.212205 6.623386 7.622727 33 H 1.081194 2.858399 3.576239 4.862506 5.899885 34 H 4.366789 2.653892 1.922023 2.480059 3.073657 35 H 4.908386 2.738591 2.167765 1.093678 2.154428 36 H 8.123982 5.740238 5.872314 4.948580 5.669755 37 H 8.615858 6.560149 6.818604 6.309544 7.041518 38 H 10.087203 8.347735 8.555181 8.272377 8.857752 39 H 8.597749 7.282567 6.933644 7.070189 7.209463 40 H 6.820392 5.136506 4.617562 4.606841 4.785555 41 H 3.993800 3.820293 2.723204 3.860303 3.814276 42 H 5.520903 6.127853 5.434079 6.172878 6.060658 43 H 5.014866 5.072944 4.697425 5.095099 5.350760 44 H 2.726354 1.091399 2.187957 2.814948 4.224995 45 H 3.301553 1.091499 2.176595 2.730013 4.173126 46 H 6.055756 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716314 1.402132 22 C 5.975486 4.403888 3.772467 2.451255 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290039 6.760419 27 C 4.869611 7.232941 6.550392 10.525406 7.367875 28 C 6.123986 8.525267 7.902971 11.860789 8.747642 29 C 6.573552 8.983444 8.548521 12.909425 9.544151 30 C 5.868157 8.211952 7.959615 12.727800 9.090934 31 C 4.526454 6.850059 6.606924 11.486446 7.762234 32 H 6.751980 7.919939 7.032503 8.868945 7.123447 33 H 5.723517 7.622179 7.212801 11.277779 8.073475 34 H 2.436187 4.184682 3.169493 7.100532 3.779846 35 H 2.118643 4.260395 4.329887 9.798369 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826328 2.738690 2.728249 4.582033 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761654 6.903003 42 H 7.638113 10.050432 9.625273 13.927482 10.614802 43 H 6.513101 8.771916 8.660999 13.621288 9.867021 44 H 3.381925 5.137862 5.005709 9.878814 6.125889 45 H 2.550382 3.917348 3.530026 8.124260 4.475601 46 H 2.764064 4.794658 4.184803 8.566130 5.079883 47 H 2.689894 4.481079 4.392497 9.426417 5.577321 48 H 3.434239 5.704171 5.400074 10.234687 6.522224 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033769 9.075253 9.029446 7.920557 6.709406 27 C 8.700368 9.608567 9.363333 8.141108 7.055684 28 C 10.083181 10.991808 10.722635 9.478814 8.417624 29 C 10.843155 11.851446 11.708758 10.519758 9.377262 30 C 10.324441 11.432515 11.452547 10.358162 9.126905 31 C 8.970359 10.102088 10.183126 9.140831 7.877982 32 H 7.901986 8.349398 8.074892 7.306870 6.800030 33 H 9.095417 10.057617 10.110032 9.201428 8.145125 34 H 5.110572 6.003477 5.847815 4.729491 3.537609 35 H 6.800730 8.070150 8.398354 7.541225 6.166402 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253181 9.046730 8.670192 7.395972 6.411854 42 H 11.920644 12.917982 12.746561 11.537079 10.416434 43 H 11.053941 12.214232 12.317440 11.269093 10.005228 44 H 7.092559 8.250074 8.560363 7.781440 6.545142 45 H 5.418961 6.519366 6.815951 6.094615 4.903523 46 H 6.435294 7.421502 7.300189 6.144110 4.914721 47 H 6.773069 7.928175 8.083028 7.119452 5.808727 48 H 7.826872 8.928792 8.928323 7.816195 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632352 5.619131 6.445075 7.211815 7.222878 33 H 3.133955 3.638454 4.047248 4.051565 3.593592 34 H 3.193906 3.608861 4.993664 5.875490 5.632472 35 H 2.760413 4.038208 4.995286 5.051055 4.097995 36 H 7.295013 8.309026 9.596138 10.023515 9.207202 37 H 8.337181 9.144807 10.514348 11.160467 10.517358 38 H 10.054495 10.633245 12.018593 12.848763 12.383750 39 H 8.143531 8.179323 9.463123 10.596752 10.577014 40 H 5.888144 6.118070 7.457756 8.466641 8.308293 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976795 4.043477 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321165 3.652280 4.735100 5.441108 5.223926 47 H 4.005068 4.724221 5.637666 5.959449 5.405800 48 H 2.663180 3.187431 3.925586 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483075 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432177 4.992600 4.943485 0.000000 35 H 2.826887 7.117660 4.779482 3.483024 0.000000 36 H 7.847484 8.722836 8.547661 5.226740 5.203741 37 H 9.140216 8.363591 9.278200 5.640292 6.814235 38 H 11.037444 9.107727 10.902324 7.027929 8.939598 39 H 9.436738 7.355982 9.471096 5.015987 8.079455 40 H 7.118482 6.432097 7.550308 2.749108 5.623592 41 H 3.368667 5.273165 4.193620 3.168535 4.519165 42 H 3.389583 7.994745 4.818586 6.929466 6.058259 43 H 2.135477 8.013867 4.107964 6.553553 4.569803 44 H 2.800646 5.152355 2.688982 3.638212 2.564083 45 H 4.101927 4.590908 3.792124 2.551069 3.022429 46 H 4.247333 7.394408 6.229634 2.649470 3.061933 47 H 4.426933 8.580166 6.823556 3.884174 2.514479 48 H 3.065672 7.872795 5.720526 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306861 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761546 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808567 10.093133 7.332184 5.429189 42 H 11.086561 12.243680 13.920546 11.572746 9.485728 43 H 9.717750 11.163455 13.134130 11.540354 9.228545 44 H 6.028960 7.106443 9.059739 8.294962 6.099186 45 H 4.822905 5.523246 7.340159 6.664973 4.587917 46 H 5.806160 6.871096 8.446844 6.371397 4.035796 47 H 5.371785 6.958770 8.857351 7.538851 5.152526 48 H 6.700825 8.106803 9.918430 8.081797 5.696712 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976520 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491171 6.396891 6.059442 4.762528 4.399948 47 H 4.892507 6.874094 5.986097 4.910843 4.820453 48 H 3.549986 5.132955 4.547083 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9919639660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000027 -0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1347. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2362 1276. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1347. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2208 1157. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000047 -0.000000330 -0.000000325 2 9 0.000000157 0.000000396 0.000000272 3 9 0.000000388 0.000001059 0.000000312 4 8 0.000000131 0.000000191 0.000000016 5 7 -0.000000133 0.000000136 0.000000551 6 7 -0.000000010 -0.000000127 0.000000627 7 7 -0.000000064 0.000000132 0.000000935 8 7 -0.000000008 -0.000000234 -0.000000229 9 7 -0.000000397 -0.000001099 -0.000000542 10 6 -0.000000152 0.000000188 0.000000765 11 6 0.000000126 0.000000302 0.000000709 12 6 -0.000000073 -0.000000026 0.000000297 13 6 0.000000105 0.000000188 0.000000109 14 6 0.000000133 0.000000097 -0.000000188 15 6 0.000000185 0.000000327 -0.000000405 16 6 -0.000000051 -0.000000012 -0.000000248 17 6 -0.000000131 -0.000000518 -0.000000422 18 6 -0.000000167 -0.000000484 -0.000000299 19 6 -0.000000216 -0.000001019 -0.000000392 20 6 -0.000000180 -0.000000590 -0.000000419 21 6 -0.000000301 -0.000000840 -0.000000466 22 6 -0.000000431 -0.000000942 -0.000000455 23 6 -0.000000292 -0.000000865 -0.000000475 24 6 -0.000000169 -0.000000576 -0.000000501 25 6 -0.000000184 -0.000000425 -0.000000393 26 6 0.000000127 0.000000502 0.000000171 27 6 0.000000303 0.000000657 0.000000147 28 6 0.000000303 0.000000928 0.000000285 29 6 0.000000371 0.000000970 0.000000363 30 6 0.000000308 0.000000811 0.000000326 31 6 0.000000151 0.000000615 0.000000243 32 1 -0.000000178 -0.000000021 0.000000879 33 1 0.000000031 0.000000364 0.000000783 34 1 -0.000000052 0.000000054 0.000000023 35 1 0.000000087 0.000000214 -0.000000124 36 1 -0.000000224 -0.000000726 -0.000000532 37 1 -0.000000328 -0.000000976 -0.000000420 38 1 -0.000000419 -0.000001195 -0.000000469 39 1 -0.000000119 -0.000000499 -0.000000432 40 1 -0.000000040 -0.000000276 -0.000000368 41 1 0.000000221 0.000000610 0.000000154 42 1 0.000000421 0.000001173 0.000000441 43 1 0.000000306 0.000000868 0.000000394 44 1 -0.000000048 0.000000101 0.000000353 45 1 -0.000000106 -0.000000174 0.000000273 46 1 0.000000206 0.000000307 -0.000000429 47 1 0.000000194 0.000000262 -0.000000561 48 1 0.000000263 0.000000504 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001195 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000032 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 1.09D-11 DEPred=-6.53D-12 R=-1.67D+00 Trust test=-1.67D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.60514144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 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D84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 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 0.000010 0.000004 NO Predicted change in Energy=-3.140062D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963370 7.974696 6.690763 2 9 0 -2.005713 10.809886 2.800684 3 9 0 2.376882 9.376345 -0.045206 4 8 0 1.082205 8.429158 4.468247 5 7 0 1.113724 11.197466 5.094416 6 7 0 2.110727 10.925708 5.960574 7 7 0 2.709671 12.600570 4.564304 8 7 0 -0.487483 7.381428 6.489832 9 7 0 3.762022 4.214157 11.976207 10 6 0 3.041269 11.791818 5.602527 11 6 0 1.488460 12.192838 4.270739 12 6 0 -0.111225 10.433395 5.111894 13 6 0 -0.056026 9.193829 4.178893 14 6 0 -1.351084 8.339119 4.375555 15 6 0 -1.359635 7.114139 3.454092 16 6 0 -1.472870 7.892054 5.805473 17 6 0 -2.183144 7.278346 8.048182 18 6 0 -0.863338 7.033941 7.768629 19 6 0 2.979135 4.695364 11.264640 20 6 0 0.124100 6.441115 8.680367 21 6 0 -0.114189 6.366095 10.060064 22 6 0 0.815955 5.792535 10.910349 23 6 0 2.015208 5.286087 10.390444 24 6 0 2.268733 5.363314 9.014989 25 6 0 1.329042 5.936207 8.173048 26 6 0 0.063085 9.648903 2.729764 27 6 0 1.179772 9.297356 1.971189 28 6 0 1.290968 9.730392 0.659122 29 6 0 0.322971 10.513902 0.051132 30 6 0 -0.795761 10.871923 0.795767 31 6 0 -0.904814 10.438424 2.106542 32 1 0 3.992239 11.844994 6.115379 33 1 0 0.847747 12.585382 3.493324 34 1 0 0.913499 7.994717 5.326204 35 1 0 -2.211898 8.970713 4.138446 36 1 0 -2.733200 7.070681 8.954777 37 1 0 -1.027595 6.774991 10.479591 38 1 0 0.624866 5.741251 11.976802 39 1 0 3.197442 4.972039 8.613622 40 1 0 1.520216 5.990324 7.107175 41 1 0 1.956274 8.687228 2.415416 42 1 0 0.444781 10.833871 -0.977527 43 1 0 -1.585665 11.482751 0.372735 44 1 0 -0.939446 11.086310 4.830997 45 1 0 -0.257530 10.108591 6.143624 46 1 0 -0.475112 6.499509 3.636291 47 1 0 -2.250841 6.507578 3.634411 48 1 0 -1.360415 7.421570 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907965 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790054 0.000000 5 N 5.436660 3.891312 5.597122 2.838417 0.000000 6 N 5.915075 5.190703 6.208120 3.085070 1.348369 7 N 7.622594 5.343384 5.635065 4.478677 2.190152 8 N 2.553890 5.260148 7.408847 2.765586 4.367287 9 N 9.343900 12.687025 13.156031 9.017600 10.155744 10 C 7.197942 5.855471 6.178415 4.053641 2.080111 11 C 6.593029 4.035203 5.229657 3.790691 1.345227 12 C 4.083230 3.012063 5.822690 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875092 2.436718 3.842159 15 C 3.713296 3.808268 5.596805 2.953027 5.047944 16 C 1.735557 4.222135 7.159201 2.933438 4.256973 17 C 1.713547 6.327676 9.523569 4.980241 5.912155 18 C 2.541054 6.343758 8.777352 4.077289 5.328709 19 C 8.184604 11.570421 12.255077 7.983140 9.155805 20 C 3.980310 7.628429 9.477670 4.755232 6.038318 21 C 4.696554 8.719160 10.834368 6.079145 7.036163 22 C 6.070422 9.944962 11.632041 6.965870 7.945252 23 C 6.760362 10.211984 11.214447 6.769181 7.987803 24 C 6.292555 9.303420 9.909756 5.610714 7.123361 25 C 4.977691 7.983460 8.970631 4.472279 6.099606 26 C 5.258509 2.373359 3.623314 2.355570 3.015538 27 C 6.417900 3.622585 2.346308 2.645484 3.656409 28 C 7.586999 4.076726 1.341878 4.030660 4.674992 29 C 7.831495 3.615303 2.349865 4.943026 5.150463 30 C 6.916894 2.342547 3.606890 4.793847 4.714923 31 C 5.596668 1.353438 4.065411 3.682804 3.684838 32 H 7.980650 6.930662 6.830550 4.780092 3.122100 33 H 6.782821 3.431380 5.015712 4.275470 2.135545 34 H 4.110054 4.777575 5.736064 0.976366 3.217362 35 H 2.840965 2.283566 6.222892 3.354573 4.114859 36 H 2.448669 7.237661 10.603241 6.044147 6.836048 37 H 4.420603 8.729416 11.363488 6.582080 7.289968 38 H 6.768008 10.807967 12.681173 7.988266 8.796392 39 H 7.118212 9.743897 9.749181 5.797416 7.448667 40 H 4.920740 7.362487 7.959621 3.619904 5.597389 41 H 6.556614 4.511258 2.589683 2.246044 3.766727 42 H 8.865272 4.503374 2.593572 5.987104 6.119492 43 H 7.356765 2.554236 4.507039 5.763261 5.446316 44 H 4.151764 2.309871 6.139981 3.358440 2.072981 45 H 3.489190 3.837083 6.765939 2.724385 2.041279 46 H 4.206828 4.649766 5.473891 2.615517 5.169268 47 H 3.464307 4.389196 6.571547 3.936616 5.953736 48 H 4.608592 3.471785 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162942 11.241693 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927951 0.000000 11 C 2.201903 1.320524 5.654944 11.322661 2.084632 12 C 2.428929 3.599160 3.369687 10.039908 3.467600 13 C 3.296758 4.404941 2.968399 10.008632 4.285967 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731834 6.920459 3.169828 10.357012 6.772327 16 C 4.697795 6.419056 1.303868 8.888699 5.968819 17 C 6.008218 8.025155 2.305287 7.756522 7.324421 18 C 5.221108 7.349929 1.377438 6.859216 6.524979 19 C 8.228270 10.366262 6.483145 1.162239 9.078714 20 C 5.608523 7.846403 2.461030 5.390397 6.827371 21 C 6.522740 8.777599 3.730524 4.829850 7.698378 22 C 7.247494 9.497778 4.874885 3.508083 8.313627 23 C 7.172042 9.376985 5.086128 2.591339 8.142572 24 C 6.347806 8.507696 4.248051 3.509883 7.318973 25 C 5.513727 7.703435 2.867341 4.832066 6.620233 26 C 4.032518 4.368328 4.425232 11.345277 4.659875 27 C 4.408333 4.469459 5.183498 11.515524 4.782690 28 C 5.496015 5.049860 6.532817 12.830095 5.634739 29 C 6.187662 5.515365 7.205976 13.918379 6.311910 30 C 5.926702 5.429378 6.685878 13.787728 6.218838 31 C 4.917773 4.876471 5.360281 12.567065 5.442900 32 H 2.099795 2.149816 6.334947 9.624550 1.081753 33 H 3.230629 2.148021 6.151670 12.269055 3.144841 34 H 3.229007 5.002060 1.921694 8.162674 4.361391 35 H 5.082051 6.130176 3.320911 10.942716 6.139864 36 H 6.876780 8.915198 3.348994 7.712112 8.177481 37 H 6.891953 9.104677 4.071567 5.633663 8.093822 38 H 8.079689 10.312216 5.833896 3.489092 9.114809 39 H 6.608009 8.650398 4.888181 3.492866 7.456572 40 H 5.101118 7.181667 2.519353 5.646940 6.183437 41 H 4.195568 4.527645 4.927264 10.708772 4.579669 42 H 7.135899 6.242023 8.279489 14.920587 7.138384 43 H 6.722913 6.104808 7.446188 14.699345 6.989618 44 H 3.256577 3.959818 4.084380 10.971978 4.115712 45 H 2.511937 4.184315 2.758651 9.215214 3.742741 46 H 5.628507 6.944566 2.986742 9.629659 6.651282 47 H 6.629795 7.911760 3.467921 10.535647 7.733247 48 H 6.080012 6.931680 4.176794 11.319266 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879774 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782152 4.813014 3.912257 4.670203 18 C 6.661862 4.379521 4.266506 3.668016 4.343728 19 C 10.360930 8.962790 8.925032 8.915562 9.256352 20 C 7.374864 5.359821 5.279503 4.930516 5.474338 21 C 8.368734 6.405258 6.525921 6.142994 6.763843 22 C 9.246651 7.484606 7.592210 7.340618 7.878806 23 C 9.242914 7.673304 7.625210 7.538688 7.927441 24 C 8.352193 6.826718 6.592812 6.594152 6.866879 25 C 7.375559 5.627587 5.337021 5.232401 5.557432 26 C 3.298167 2.514032 1.523567 2.534569 2.995633 27 C 3.710396 3.580682 2.532167 3.620004 3.662516 28 C 4.375662 4.720968 3.806715 4.767384 4.656429 29 C 4.688526 5.079993 4.350247 5.121795 5.096047 30 C 4.363246 4.392021 3.848214 4.420222 4.637412 31 C 3.672802 3.108368 2.562049 3.123245 3.615747 32 H 3.129313 4.453988 5.212207 6.623387 7.622729 33 H 1.081194 2.858399 3.576233 4.862504 5.899880 34 H 4.366785 2.653892 1.922022 2.480057 3.073656 35 H 4.908384 2.738589 2.167764 1.093678 2.154428 36 H 8.123983 5.740239 5.872315 4.948580 5.669753 37 H 8.615883 6.560170 6.818615 6.309548 7.041513 38 H 10.087228 8.347755 8.555191 8.272379 8.857746 39 H 8.597743 7.282567 6.933641 7.070186 7.209458 40 H 6.820378 5.136500 4.617555 4.606837 4.785553 41 H 3.993792 3.820294 2.723205 3.860304 3.814277 42 H 5.520902 6.127853 5.434079 6.172877 6.060658 43 H 5.014868 5.072943 4.697424 5.095097 5.350759 44 H 2.726356 1.091399 2.187957 2.814948 4.224994 45 H 3.301554 1.091499 2.176594 2.730011 4.173125 46 H 6.055752 4.217260 2.780181 2.167488 1.092404 47 H 6.834433 4.708817 3.511356 2.171037 1.093014 48 H 5.861766 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752083 10.290044 6.760422 27 C 4.869612 7.232942 6.550394 10.525410 7.367878 28 C 6.123987 8.525268 7.902972 11.860793 8.747645 29 C 6.573552 8.983444 8.548522 12.909429 9.544153 30 C 5.868156 8.211952 7.959616 12.727805 9.090936 31 C 4.526453 6.850059 6.606925 11.486451 7.762237 32 H 6.751977 7.919934 7.032503 8.868962 7.123453 33 H 5.723516 7.622183 7.212805 11.277791 8.073482 34 H 2.436185 4.184681 3.169493 7.100536 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699544 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761659 6.903006 42 H 7.638113 10.050432 9.625274 13.927486 10.614804 43 H 6.513100 8.771915 8.661000 13.621292 9.867023 44 H 3.381926 5.137865 5.005715 9.878828 6.125898 45 H 2.550380 3.917349 3.530032 8.124274 4.475611 46 H 2.764064 4.794658 4.184800 8.566123 5.079878 47 H 2.689893 4.481077 4.392492 9.426408 5.577314 48 H 3.434239 5.704170 5.400072 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033776 9.075261 9.029450 7.920557 6.709404 27 C 8.700375 9.608575 9.363337 8.141108 7.055683 28 C 10.083188 10.991815 10.722639 9.478813 8.417623 29 C 10.843162 11.851453 11.708762 10.519757 9.377260 30 C 10.324448 11.432522 11.452551 10.358161 9.126903 31 C 8.970366 10.102096 10.183130 9.140831 7.877980 32 H 7.902002 8.349418 8.074905 7.306873 6.800029 33 H 9.095435 10.057636 10.110042 9.201427 8.145121 34 H 5.110576 6.003482 5.847818 4.729490 3.537607 35 H 6.800734 8.070153 8.398355 7.541224 6.166401 36 H 2.928706 4.249049 5.271935 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253189 9.046737 8.670196 7.395972 6.411853 42 H 11.920650 12.917989 12.746565 11.537078 10.416432 43 H 11.053948 12.214239 12.317444 11.269092 10.005226 44 H 7.092576 8.250091 8.560375 7.781445 6.545144 45 H 5.418979 6.519385 6.815964 6.094621 4.903526 46 H 6.435288 7.421494 7.300183 6.144104 4.914717 47 H 6.773059 7.928165 8.083019 7.119446 5.808722 48 H 7.826868 8.928787 8.928318 7.816190 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632358 5.619140 6.445087 7.211825 7.222886 33 H 3.133947 3.638441 4.047235 4.051556 3.593588 34 H 3.193906 3.608863 4.993666 5.875492 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309027 9.596138 10.023515 9.207200 37 H 8.337192 9.144818 10.514358 11.160477 10.517368 38 H 10.054505 10.633254 12.018603 12.848773 12.383760 39 H 8.143527 8.179320 9.463119 10.596748 10.577010 40 H 5.888137 6.118064 7.457750 8.466634 8.308286 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921158 4.976792 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005067 4.724222 5.637666 5.959449 5.405799 48 H 2.663181 3.187432 3.925587 4.235473 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483081 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432176 4.992602 4.943479 0.000000 35 H 2.826884 7.117659 4.779481 3.483022 0.000000 36 H 7.847483 8.722830 8.547665 5.226739 5.203741 37 H 9.140227 8.363612 9.278226 5.640299 6.814241 38 H 11.037454 9.107753 10.902349 7.027936 8.939602 39 H 9.436734 7.355979 9.471089 5.015984 8.079452 40 H 7.118475 6.432085 7.550293 2.749101 5.623588 41 H 3.368667 5.273174 4.193605 3.168538 4.519165 42 H 3.389583 7.994757 4.818577 6.929467 6.058257 43 H 2.135477 8.013875 4.107963 6.553552 4.569801 44 H 2.800644 5.152354 2.688985 3.638212 2.564081 45 H 4.101926 4.590907 3.792126 2.551069 3.022426 46 H 4.247332 7.394411 6.229626 2.649470 3.061933 47 H 4.426932 8.580167 6.823552 3.884172 2.514479 48 H 3.065672 7.872800 5.720520 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306855 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761550 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808577 10.093143 7.332181 5.429183 42 H 11.086560 12.243690 13.920555 11.572742 9.485721 43 H 9.717748 11.163466 13.134140 11.540351 9.228539 44 H 6.028963 7.106466 9.059761 8.294963 6.099180 45 H 4.822906 5.523269 7.340181 6.664975 4.587912 46 H 5.806159 6.871090 8.446836 6.371392 4.035794 47 H 5.371783 6.958759 8.857339 7.538847 5.152525 48 H 6.700823 8.106800 9.918425 8.081792 5.696709 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976518 4.522263 0.000000 45 H 4.562974 7.192362 6.079096 1.773114 0.000000 46 H 3.491173 6.396891 6.059441 4.762528 4.399947 47 H 4.892508 6.874093 5.986095 4.910842 4.820451 48 H 3.549988 5.132955 4.547082 4.414828 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917057959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000019 0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2251 199. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 2 cycles NFock= 2 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 -0.000000103 -0.000000326 -0.000000338 2 9 0.000000142 0.000000435 0.000000184 3 9 0.000000408 0.000001058 0.000000304 4 8 0.000000044 0.000000223 0.000000019 5 7 -0.000000208 0.000000022 0.000000487 6 7 0.000000061 -0.000000060 0.000000734 7 7 -0.000000122 0.000000107 0.000001068 8 7 -0.000000051 -0.000000190 -0.000000335 9 7 -0.000000357 -0.000001082 -0.000000509 10 6 -0.000000089 0.000000131 0.000000626 11 6 0.000000159 0.000000461 0.000000694 12 6 -0.000000108 -0.000000002 0.000000294 13 6 0.000000055 0.000000248 0.000000088 14 6 0.000000072 0.000000188 -0.000000151 15 6 0.000000204 0.000000309 -0.000000360 16 6 0.000000025 -0.000000200 -0.000000249 17 6 -0.000000192 -0.000000559 -0.000000408 18 6 -0.000000157 -0.000000426 -0.000000389 19 6 -0.000000370 -0.000000991 -0.000000533 20 6 -0.000000176 -0.000000610 -0.000000329 21 6 -0.000000286 -0.000000845 -0.000000441 22 6 -0.000000365 -0.000000959 -0.000000452 23 6 -0.000000267 -0.000000849 -0.000000404 24 6 -0.000000165 -0.000000609 -0.000000460 25 6 -0.000000163 -0.000000463 -0.000000429 26 6 0.000000254 0.000000465 0.000000206 27 6 0.000000219 0.000000653 0.000000229 28 6 0.000000329 0.000000886 0.000000316 29 6 0.000000359 0.000000988 0.000000362 30 6 0.000000285 0.000000825 0.000000338 31 6 0.000000161 0.000000584 0.000000288 32 1 -0.000000177 -0.000000047 0.000000878 33 1 -0.000000002 0.000000361 0.000000782 34 1 0.000000084 0.000000015 -0.000000089 35 1 0.000000084 0.000000141 -0.000000101 36 1 -0.000000210 -0.000000712 -0.000000503 37 1 -0.000000311 -0.000000942 -0.000000427 38 1 -0.000000404 -0.000001166 -0.000000484 39 1 -0.000000132 -0.000000506 -0.000000430 40 1 -0.000000058 -0.000000270 -0.000000369 41 1 0.000000232 0.000000588 0.000000158 42 1 0.000000427 0.000001180 0.000000423 43 1 0.000000299 0.000000882 0.000000391 44 1 0.000000001 0.000000082 0.000000387 45 1 -0.000000074 -0.000000112 0.000000261 46 1 0.000000184 0.000000315 -0.000000430 47 1 0.000000196 0.000000260 -0.000000566 48 1 0.000000262 0.000000517 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001180 RMS 0.000000452 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 0.000000036 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= -5.91D-12 DEPred=-3.14D-12 R= 1.88D+00 Trust test= 1.88D+00 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.00660337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 -0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 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3.14116 D85 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 -0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.511824D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963375 7.974682 6.690757 2 9 0 -2.005711 10.809890 2.800688 3 9 0 2.376884 9.376350 -0.045204 4 8 0 1.082203 8.429151 4.468243 5 7 0 1.113724 11.197460 5.094419 6 7 0 2.110734 10.925694 5.960567 7 7 0 2.709666 12.600571 4.564310 8 7 0 -0.487486 7.381423 6.489828 9 7 0 3.762027 4.214178 11.976212 10 6 0 3.041273 11.791808 5.602521 11 6 0 1.488453 12.192841 4.270750 12 6 0 -0.111223 10.433388 5.111899 13 6 0 -0.056027 9.193824 4.178893 14 6 0 -1.351087 8.339115 4.375552 15 6 0 -1.359637 7.114137 3.454085 16 6 0 -1.472873 7.892045 5.805469 17 6 0 -2.183148 7.278335 8.048177 18 6 0 -0.863340 7.033934 7.768625 19 6 0 2.979138 4.695379 11.264644 20 6 0 0.124099 6.441114 8.680365 21 6 0 -0.114184 6.366112 10.060064 22 6 0 0.815961 5.792557 10.910351 23 6 0 2.015209 5.286097 10.390446 24 6 0 2.268729 5.363306 9.014988 25 6 0 1.329036 5.936194 8.173045 26 6 0 0.063085 9.648904 2.729766 27 6 0 1.179772 9.297356 1.971191 28 6 0 1.290970 9.730397 0.659125 29 6 0 0.322975 10.513911 0.051136 30 6 0 -0.795757 10.871931 0.795772 31 6 0 -0.904812 10.438429 2.106546 32 1 0 3.992247 11.844980 6.115366 33 1 0 0.847733 12.585392 3.493343 34 1 0 0.913499 7.994708 5.326199 35 1 0 -2.211900 8.970710 4.138445 36 1 0 -2.733203 7.070668 8.954771 37 1 0 -1.027584 6.775019 10.479590 38 1 0 0.624879 5.741288 11.976806 39 1 0 3.197433 4.972022 8.613621 40 1 0 1.520205 5.990298 7.107170 41 1 0 1.956272 8.687225 2.415416 42 1 0 0.444786 10.833883 -0.977521 43 1 0 -1.585659 11.482763 0.372742 44 1 0 -0.939446 11.086303 4.831006 45 1 0 -0.257525 10.108580 6.143628 46 1 0 -0.475115 6.499507 3.636283 47 1 0 -2.250844 6.507577 3.634401 48 1 0 -1.360415 7.421572 2.405468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638190 4.240740 4.790051 0.000000 5 N 5.436665 3.891309 5.597119 2.838420 0.000000 6 N 5.915085 5.190700 6.208106 3.085066 1.348369 7 N 7.622599 5.343377 5.635065 4.478684 2.190152 8 N 2.553891 5.260148 7.408845 2.765585 4.367285 9 N 9.343900 12.687019 13.156028 9.017596 10.155728 10 C 7.197951 5.855466 6.178402 4.053641 2.080111 11 C 6.593031 4.035197 5.229664 3.790700 1.345227 12 C 4.083233 3.012065 5.822689 2.419819 1.443817 13 C 4.030935 2.883121 4.878049 1.401433 2.494206 14 C 2.844725 3.002243 5.875092 2.436718 3.842160 15 C 3.713295 3.808271 5.596804 2.953026 5.047944 16 C 1.735558 4.222137 7.159201 2.933439 4.256975 17 C 1.713547 6.327678 9.523569 4.980242 5.912156 18 C 2.541053 6.343757 8.777351 4.077289 5.328706 19 C 8.184603 11.570415 12.255074 7.983137 9.155790 20 C 3.980310 7.628427 9.477668 4.755231 6.038310 21 C 4.696554 8.719151 10.834362 6.079139 7.036143 22 C 6.070422 9.944953 11.632034 6.965864 7.945231 23 C 6.760362 10.211979 11.214444 6.769178 7.987790 24 C 6.292555 9.303421 9.909758 5.610716 7.123359 25 C 4.977691 7.983463 8.970634 4.472283 6.099608 26 C 5.258510 2.373360 3.623314 2.355569 3.015536 27 C 6.417900 3.622586 2.346308 2.645482 3.656407 28 C 7.586999 4.076726 1.341879 4.030658 4.674989 29 C 7.831497 3.615303 2.349865 4.943024 5.150459 30 C 6.916897 2.342546 3.606890 4.793845 4.714918 31 C 5.596670 1.353438 4.065411 3.682803 3.684834 32 H 7.980661 6.930657 6.830531 4.780090 3.122100 33 H 6.782820 3.431373 5.015732 4.275482 2.135545 34 H 4.110057 4.777577 5.736061 0.976365 3.217364 35 H 2.840965 2.283570 6.222892 3.354574 4.114860 36 H 2.448669 7.237663 10.603240 6.044148 6.836050 37 H 4.420603 8.729402 11.363477 6.582070 7.289942 38 H 6.768008 10.807954 12.681164 7.988258 8.796365 39 H 7.118211 9.743901 9.749188 5.797422 7.448671 40 H 4.920739 7.362496 7.959629 3.619915 5.597403 41 H 6.556614 4.511258 2.589683 2.246041 3.766726 42 H 8.865274 4.503374 2.593573 5.987102 6.119488 43 H 7.356768 2.554236 4.507039 5.763260 5.446311 44 H 4.151764 2.309874 6.139984 3.358440 2.072980 45 H 3.489197 3.837087 6.765937 2.724384 2.041280 46 H 4.206826 4.649769 5.473890 2.615516 5.169268 47 H 3.464306 4.389199 6.571546 3.936615 5.953736 48 H 4.608591 3.471787 4.877946 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416300 0.000000 9 N 9.162925 11.241679 7.628250 0.000000 10 C 1.320702 1.357182 5.717600 9.927935 0.000000 11 C 2.201904 1.320524 5.654944 11.322647 2.084632 12 C 2.428930 3.599160 3.369681 10.039892 3.467600 13 C 3.296754 4.404943 2.968396 10.008626 4.285966 14 C 4.602919 5.889427 2.476519 10.046346 5.720084 15 C 5.731832 6.920461 3.169831 10.357020 6.772326 16 C 4.697799 6.419059 1.303868 8.888698 5.968823 17 C 6.008224 8.025157 2.305287 7.756521 7.324428 18 C 5.221109 7.349929 1.377438 6.859215 6.524980 19 C 8.228254 10.366250 6.483145 1.162239 9.078700 20 C 5.608518 7.846399 2.461030 5.390396 6.827368 21 C 6.522724 8.777581 3.730522 4.829850 7.698362 22 C 7.247474 9.497758 4.874883 3.508083 8.313608 23 C 7.172029 9.376975 5.086127 2.591339 8.142562 24 C 6.347803 8.507700 4.248052 3.509883 7.318975 25 C 5.513730 7.703443 2.867343 4.832066 6.620239 26 C 4.032510 4.368327 4.425231 11.345272 4.659868 27 C 4.408322 4.469459 5.183496 11.515520 4.782681 28 C 5.496002 5.049858 6.532815 12.830091 5.634727 29 C 6.187651 5.515358 7.205975 13.918374 6.311896 30 C 5.926693 5.429370 6.685877 13.787723 6.218827 31 C 4.917767 4.876465 5.360281 12.567060 5.442891 32 H 2.099795 2.149816 6.334948 9.624534 1.081753 33 H 3.230629 2.148021 6.151669 12.269042 3.144841 34 H 3.229005 5.002066 1.921694 8.162671 4.361393 35 H 5.082053 6.130176 3.320910 10.942714 6.139865 36 H 6.876788 8.915201 3.348994 7.712111 8.177488 37 H 6.891931 9.104649 4.071564 5.633663 8.093798 38 H 8.079663 10.312187 5.833894 3.489092 9.114783 39 H 6.608012 8.650411 4.888183 3.492866 7.456581 40 H 5.101132 7.181689 2.519357 5.646940 6.183456 41 H 4.195556 4.527650 4.927261 10.708768 4.579662 42 H 7.135887 6.242015 8.279488 14.920583 7.138370 43 H 6.722904 6.104797 7.446188 14.699340 6.989606 44 H 3.256578 3.959817 4.084372 10.971960 4.115713 45 H 2.511939 4.184314 2.758646 9.215195 3.742742 46 H 5.628503 6.944570 2.986745 9.629668 6.651281 47 H 6.629794 7.911761 3.467925 10.535659 7.733246 48 H 6.080007 6.931680 4.176795 11.319273 6.978179 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374605 1.552438 0.000000 14 C 4.788023 2.542724 1.564091 0.000000 15 C 5.879778 3.914627 2.559266 1.532888 0.000000 16 C 5.442578 2.965392 2.519490 1.503118 2.479308 17 C 7.204302 4.782150 4.813014 3.912257 4.670205 18 C 6.661860 4.379516 4.266504 3.668016 4.343731 19 C 10.360918 8.962775 8.925026 8.915561 9.256359 20 C 7.374858 5.359811 5.279499 4.930516 5.474343 21 C 8.368714 6.405239 6.525911 6.142992 6.763850 22 C 9.246631 7.484586 7.592200 7.340616 7.878813 23 C 9.242904 7.673290 7.625204 7.538688 7.927447 24 C 8.352196 6.826713 6.592812 6.594154 6.866884 25 C 7.375565 5.627585 5.337022 5.232403 5.557437 26 C 3.298169 2.514032 1.523566 2.534569 2.995633 27 C 3.710403 3.580682 2.532167 3.620004 3.662516 28 C 4.375667 4.720968 3.806714 4.767384 4.656429 29 C 4.688526 5.079993 4.350247 5.121796 5.096048 30 C 4.363243 4.392022 3.848214 4.420223 4.637413 31 C 3.672800 3.108368 2.562050 3.123246 3.615749 32 H 3.129313 4.453988 5.212205 6.623387 7.622726 33 H 1.081194 2.858399 3.576240 4.862506 5.899886 34 H 4.366791 2.653891 1.922023 2.480059 3.073657 35 H 4.908385 2.738591 2.167765 1.093678 2.154428 36 H 8.123982 5.740237 5.872314 4.948580 5.669755 37 H 8.615854 6.560144 6.818601 6.309543 7.041518 38 H 10.087200 8.347730 8.555179 8.272376 8.857753 39 H 8.597754 7.282567 6.933645 7.070190 7.209464 40 H 6.820398 5.136508 4.617564 4.606842 4.785555 41 H 3.993802 3.820293 2.723204 3.860302 3.814275 42 H 5.520902 6.127853 5.434079 6.172878 6.060659 43 H 5.014862 5.072944 4.697425 5.095099 5.350762 44 H 2.726353 1.091399 2.187957 2.814947 4.224994 45 H 3.301553 1.091499 2.176595 2.730014 4.173126 46 H 6.055758 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290039 6.760419 27 C 4.869611 7.232941 6.550392 10.525406 7.367875 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548521 12.909425 9.544151 30 C 5.868157 8.211952 7.959615 12.727800 9.090934 31 C 4.526454 6.850059 6.606924 11.486446 7.762234 32 H 6.751982 7.919943 7.032507 8.868948 7.123452 33 H 5.723516 7.622178 7.212800 11.277779 8.073475 34 H 2.436187 4.184683 3.169493 7.100532 3.779846 35 H 2.118643 4.260395 4.329887 9.798369 5.699542 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826328 2.738690 2.728249 4.582034 2.162193 38 H 6.863798 5.067707 4.646990 2.672758 3.406914 39 H 6.182558 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887106 7.130762 6.272195 9.761655 6.903004 42 H 7.638114 10.050432 9.625273 13.927482 10.614802 43 H 6.513102 8.771916 8.660999 13.621287 9.867021 44 H 3.381923 5.137860 5.005706 9.878810 6.125885 45 H 2.550382 3.917348 3.530025 8.124256 4.475598 46 H 2.764064 4.794659 4.184803 8.566132 5.079884 47 H 2.689894 4.481079 4.392497 9.426419 5.577322 48 H 3.434239 5.704172 5.400075 10.234689 6.522225 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033768 9.075252 9.029446 7.920558 6.709407 27 C 8.700367 9.608567 9.363334 8.141110 7.055685 28 C 10.083180 10.991808 10.722636 9.478815 8.417626 29 C 10.843154 11.851445 11.708758 10.519759 9.377263 30 C 10.324440 11.432514 11.452547 10.358163 9.126906 31 C 8.970357 10.102087 10.183125 9.140832 7.877983 32 H 7.901988 8.349401 8.074895 7.306875 6.800036 33 H 9.095414 10.057615 10.110032 9.201430 8.145128 34 H 5.110571 6.003477 5.847815 4.729492 3.537610 35 H 6.800730 8.070149 8.398354 7.541225 6.166402 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253181 9.046730 8.670193 7.395973 6.411856 42 H 11.920643 12.917981 12.746562 11.537080 10.416435 43 H 11.053939 12.214230 12.317439 11.269094 10.005229 44 H 7.092553 8.250069 8.560359 7.781438 6.545140 45 H 5.418957 6.519361 6.815947 6.094612 4.903521 46 H 6.435295 7.421503 7.300191 6.144111 4.914722 47 H 6.773070 7.928177 8.083030 7.119453 5.808727 48 H 7.826873 8.928793 8.928324 7.816195 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632349 5.619127 6.445070 7.211808 7.222872 33 H 3.133957 3.638458 4.047252 4.051566 3.593591 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038208 4.995286 5.051054 4.097995 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337179 9.144806 10.514346 11.160465 10.517355 38 H 10.054493 10.633244 12.018592 12.848762 12.383748 39 H 8.143533 8.179325 9.463125 10.596754 10.577016 40 H 5.888146 6.118073 7.457759 8.466643 8.308295 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736128 3.983712 4.921161 4.976796 4.043478 45 H 3.459559 4.486997 5.711447 6.133493 5.428808 46 H 3.321165 3.652280 4.735101 5.441109 5.223927 47 H 4.005068 4.724221 5.637666 5.959450 5.405801 48 H 2.663181 3.187431 3.925586 4.235474 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483071 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432177 4.992601 4.943487 0.000000 35 H 2.826886 7.117660 4.779480 3.483024 0.000000 36 H 7.847484 8.722841 8.547659 5.226741 5.203741 37 H 9.140214 8.363592 9.278195 5.640291 6.814234 38 H 11.037442 9.107728 10.902319 7.027928 8.939597 39 H 9.436739 7.355988 9.471101 5.015988 8.079455 40 H 7.118484 6.432104 7.550313 2.749111 5.623592 41 H 3.368667 5.273162 4.193625 3.168535 4.519164 42 H 3.389583 7.994738 4.818587 6.929466 6.058259 43 H 2.135477 8.013861 4.107960 6.553553 4.569803 44 H 2.800647 5.152355 2.688981 3.638211 2.564082 45 H 4.101928 4.590909 3.792124 2.551067 3.022431 46 H 4.247334 7.394407 6.229636 2.649470 3.061933 47 H 4.426933 8.580166 6.823556 3.884174 2.514479 48 H 3.065673 7.872794 5.720527 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306863 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761545 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808566 10.093133 7.332187 5.429192 42 H 11.086561 12.243678 13.920544 11.572748 9.485730 43 H 9.717750 11.163453 13.134128 11.540356 9.228547 44 H 6.028957 7.106436 9.059733 8.294961 6.099186 45 H 4.822905 5.523241 7.340153 6.664971 4.587917 46 H 5.806160 6.871097 8.446845 6.371398 4.035796 47 H 5.371786 6.958772 8.857353 7.538852 5.152525 48 H 6.700825 8.106803 9.918431 8.081798 5.696712 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976521 4.522266 0.000000 45 H 4.562972 7.192362 6.079099 1.773114 0.000000 46 H 3.491171 6.396892 6.059443 4.762528 4.399947 47 H 4.892506 6.874094 5.986098 4.910842 4.820453 48 H 3.549985 5.132956 4.547085 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9919460541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000022 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1854. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3010 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1854. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3112 1482. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000031 -0.000000306 -0.000000368 2 9 0.000000167 0.000000390 0.000000280 3 9 0.000000398 0.000001059 0.000000304 4 8 0.000000116 0.000000187 0.000000052 5 7 0.000000115 0.000000187 0.000000590 6 7 -0.000000263 -0.000000022 0.000000411 7 7 0.000000018 0.000000346 0.000000763 8 7 -0.000000041 -0.000000223 -0.000000214 9 7 -0.000000401 -0.000001096 -0.000000546 10 6 -0.000000134 -0.000000038 0.000001003 11 6 -0.000000192 0.000000025 0.000000804 12 6 0.000000052 0.000000096 0.000000338 13 6 0.000000099 0.000000208 0.000000091 14 6 0.000000108 0.000000120 -0.000000179 15 6 0.000000172 0.000000324 -0.000000417 16 6 -0.000000074 -0.000000038 -0.000000254 17 6 -0.000000121 -0.000000520 -0.000000435 18 6 -0.000000113 -0.000000493 -0.000000323 19 6 -0.000000267 -0.000000988 -0.000000431 20 6 -0.000000174 -0.000000578 -0.000000462 21 6 -0.000000283 -0.000000864 -0.000000431 22 6 -0.000000352 -0.000000980 -0.000000467 23 6 -0.000000305 -0.000000855 -0.000000537 24 6 -0.000000193 -0.000000579 -0.000000421 25 6 -0.000000132 -0.000000447 -0.000000350 26 6 0.000000099 0.000000508 0.000000149 27 6 0.000000254 0.000000670 0.000000196 28 6 0.000000327 0.000000913 0.000000289 29 6 0.000000354 0.000000985 0.000000347 30 6 0.000000286 0.000000811 0.000000351 31 6 0.000000215 0.000000565 0.000000258 32 1 -0.000000090 0.000000016 0.000000907 33 1 0.000000073 0.000000378 0.000000779 34 1 -0.000000039 0.000000065 -0.000000001 35 1 0.000000101 0.000000198 -0.000000121 36 1 -0.000000248 -0.000000730 -0.000000493 37 1 -0.000000355 -0.000000972 -0.000000411 38 1 -0.000000425 -0.000001202 -0.000000482 39 1 -0.000000145 -0.000000480 -0.000000422 40 1 -0.000000039 -0.000000267 -0.000000368 41 1 0.000000220 0.000000618 0.000000147 42 1 0.000000422 0.000001173 0.000000431 43 1 0.000000308 0.000000863 0.000000391 44 1 -0.000000046 0.000000083 0.000000357 45 1 -0.000000108 -0.000000172 0.000000208 46 1 0.000000209 0.000000302 -0.000000431 47 1 0.000000196 0.000000259 -0.000000562 48 1 0.000000264 0.000000500 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001202 RMS 0.000000452 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 0.000000042 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 8.19D-12 DEPred=-4.51D-12 R=-1.81D+00 Trust test=-1.81D+00 RLast= 4.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.17725110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.295249D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963369 7.974701 6.690766 2 9 0 -2.005714 10.809884 2.800682 3 9 0 2.376882 9.376343 -0.045206 4 8 0 1.082205 8.429160 4.468248 5 7 0 1.113724 11.197468 5.094416 6 7 0 2.110724 10.925712 5.960578 7 7 0 2.709674 12.600569 4.564303 8 7 0 -0.487483 7.381430 6.489833 9 7 0 3.762022 4.214151 11.976204 10 6 0 3.041267 11.791821 5.602531 11 6 0 1.488463 12.192837 4.270736 12 6 0 -0.111225 10.433398 5.111893 13 6 0 -0.056026 9.193830 4.178893 14 6 0 -1.351084 8.339121 4.375556 15 6 0 -1.359635 7.114139 3.454094 16 6 0 -1.472869 7.892056 5.805475 17 6 0 -2.183143 7.278350 8.048184 18 6 0 -0.863337 7.033943 7.768631 19 6 0 2.979134 4.695359 11.264638 20 6 0 0.124100 6.441115 8.680368 21 6 0 -0.114191 6.366088 10.060064 22 6 0 0.815952 5.792527 10.910348 23 6 0 2.015208 5.286084 10.390443 24 6 0 2.268736 5.363318 9.014989 25 6 0 1.329045 5.936212 8.173049 26 6 0 0.063084 9.648903 2.729763 27 6 0 1.179772 9.297355 1.971189 28 6 0 1.290967 9.730390 0.659122 29 6 0 0.322970 10.513898 0.051130 30 6 0 -0.795762 10.871919 0.795765 31 6 0 -0.904815 10.438422 2.106541 32 1 0 3.992236 11.844998 6.115385 33 1 0 0.847753 12.585378 3.493316 34 1 0 0.913499 7.994720 5.326205 35 1 0 -2.211898 8.970715 4.138447 36 1 0 -2.733198 7.070687 8.954779 37 1 0 -1.027598 6.774979 10.479591 38 1 0 0.624862 5.741238 11.976801 39 1 0 3.197446 4.972047 8.613622 40 1 0 1.520221 5.990335 7.107176 41 1 0 1.956274 8.687229 2.415417 42 1 0 0.444780 10.833866 -0.977529 43 1 0 -1.585667 11.482746 0.372732 44 1 0 -0.939446 11.086313 4.830994 45 1 0 -0.257532 10.108596 6.143623 46 1 0 -0.475112 6.499510 3.636294 47 1 0 -2.250841 6.507578 3.634414 48 1 0 -1.360416 7.421569 2.405475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907965 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790054 0.000000 5 N 5.436658 3.891314 5.597123 2.838416 0.000000 6 N 5.915071 5.190705 6.208126 3.085072 1.348369 7 N 7.622592 5.343388 5.635065 4.478675 2.190152 8 N 2.553890 5.260148 7.408846 2.765586 4.367288 9 N 9.343900 12.687028 13.156031 9.017601 10.155748 10 C 7.197938 5.855474 6.178420 4.053641 2.080111 11 C 6.593028 4.035206 5.229654 3.790688 1.345227 12 C 4.083229 3.012063 5.822690 2.419819 1.443817 13 C 4.030933 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002239 5.875092 2.436718 3.842159 15 C 3.713296 3.808267 5.596805 2.953028 5.047944 16 C 1.735557 4.222135 7.159201 2.933438 4.256973 17 C 1.713547 6.327677 9.523569 4.980241 5.912154 18 C 2.541054 6.343758 8.777352 4.077289 5.328709 19 C 8.184604 11.570423 12.255077 7.983140 9.155809 20 C 3.980310 7.628430 9.477670 4.755232 6.038319 21 C 4.696554 8.719163 10.834370 6.079147 7.036169 22 C 6.070422 9.944966 11.632042 6.965872 7.945258 23 C 6.760363 10.211986 11.214446 6.769181 7.987806 24 C 6.292556 9.303419 9.909753 5.610713 7.123360 25 C 4.977692 7.983459 8.970629 4.472277 6.099603 26 C 5.258509 2.373359 3.623314 2.355570 3.015539 27 C 6.417900 3.622585 2.346308 2.645484 3.656410 28 C 7.586999 4.076726 1.341879 4.030661 4.674994 29 C 7.831495 3.615303 2.349865 4.943026 5.150465 30 C 6.916894 2.342547 3.606890 4.793847 4.714925 31 C 5.596667 1.353438 4.065411 3.682804 3.684840 32 H 7.980646 6.930665 6.830558 4.780093 3.122100 33 H 6.782822 3.431384 5.015704 4.275465 2.135545 34 H 4.110053 4.777575 5.736064 0.976366 3.217362 35 H 2.840965 2.283566 6.222892 3.354573 4.114859 36 H 2.448668 7.237661 10.603241 6.044147 6.836047 37 H 4.420603 8.729422 11.363491 6.582083 7.289978 38 H 6.768008 10.807972 12.681176 7.988269 8.796401 39 H 7.118212 9.743895 9.749177 5.797413 7.448663 40 H 4.920740 7.362484 7.959616 3.619899 5.597382 41 H 6.556614 4.511258 2.589683 2.246044 3.766726 42 H 8.865272 4.503374 2.593572 5.987104 6.119494 43 H 7.356765 2.554237 4.507039 5.763261 5.446318 44 H 4.151765 2.309871 6.139980 3.358440 2.072981 45 H 3.489187 3.837082 6.765939 2.724385 2.041279 46 H 4.206829 4.649765 5.473891 2.615518 5.169268 47 H 3.464308 4.389195 6.571547 3.936617 5.953736 48 H 4.608593 3.471783 4.877948 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416298 0.000000 9 N 9.162947 11.241695 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927954 0.000000 11 C 2.201903 1.320524 5.654944 11.322665 2.084632 12 C 2.428929 3.599160 3.369688 10.039913 3.467600 13 C 3.296759 4.404941 2.968399 10.008634 4.285968 14 C 4.602919 5.889424 2.476519 10.046346 5.720083 15 C 5.731836 6.920459 3.169827 10.357010 6.772328 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008214 8.025154 2.305286 7.756522 7.324418 18 C 5.221107 7.349928 1.377439 6.859216 6.524977 19 C 8.228274 10.366264 6.483146 1.162239 9.078716 20 C 5.608524 7.846403 2.461030 5.390397 6.827371 21 C 6.522745 8.777605 3.730525 4.829850 7.698382 22 C 7.247499 9.497784 4.874885 3.508083 8.313632 23 C 7.172045 9.376986 5.086128 2.591339 8.142574 24 C 6.347805 8.507692 4.248050 3.509884 7.318970 25 C 5.513725 7.703429 2.867340 4.832066 6.620228 26 C 4.032522 4.368329 4.425233 11.345278 4.659878 27 C 4.408337 4.469459 5.183498 11.515524 4.782694 28 C 5.496020 5.049861 6.532817 12.830096 5.634744 29 C 6.187667 5.515368 7.205976 13.918379 6.311915 30 C 5.926706 5.429383 6.685878 13.787730 6.218843 31 C 4.917777 4.876475 5.360282 12.567067 5.442904 32 H 2.099795 2.149816 6.334945 9.624553 1.081753 33 H 3.230629 2.148021 6.151670 12.269058 3.144841 34 H 3.229008 5.002058 1.921693 8.162675 4.361391 35 H 5.082050 6.130176 3.320911 10.942716 6.139864 36 H 6.876776 8.915197 3.348994 7.712113 8.177477 37 H 6.891961 9.104687 4.071569 5.633662 8.093830 38 H 8.079697 10.312225 5.833897 3.489092 9.114817 39 H 6.608006 8.650390 4.888180 3.492866 7.456566 40 H 5.101111 7.181657 2.519352 5.646940 6.183428 41 H 4.195572 4.527643 4.927264 10.708772 4.579672 42 H 7.135905 6.242027 8.279488 14.920587 7.138390 43 H 6.722916 6.104813 7.446189 14.699347 6.989623 44 H 3.256576 3.959819 4.084382 10.971984 4.115712 45 H 2.511935 4.184315 2.758654 9.215220 3.742740 46 H 5.628508 6.944564 2.986741 9.629656 6.651283 47 H 6.629796 7.911759 3.467920 10.535644 7.733247 48 H 6.080015 6.931681 4.176793 11.319264 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559267 1.532888 0.000000 16 C 5.442575 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782152 4.813014 3.912257 4.670203 18 C 6.661863 4.379523 4.266507 3.668016 4.343728 19 C 10.360933 8.962795 8.925034 8.915562 9.256350 20 C 7.374865 5.359824 5.279504 4.930516 5.474337 21 C 8.368741 6.405265 6.525924 6.142995 6.763842 22 C 9.246658 7.484613 7.592213 7.340619 7.878804 23 C 9.242917 7.673308 7.625211 7.538688 7.927439 24 C 8.352191 6.826719 6.592812 6.594152 6.866877 25 C 7.375555 5.627587 5.337019 5.232400 5.557431 26 C 3.298166 2.514032 1.523567 2.534569 2.995633 27 C 3.710393 3.580682 2.532167 3.620004 3.662517 28 C 4.375661 4.720968 3.806715 4.767384 4.656429 29 C 4.688527 5.079993 4.350247 5.121795 5.096046 30 C 4.363248 4.392021 3.848213 4.420221 4.637410 31 C 3.672804 3.108368 2.562049 3.123244 3.615746 32 H 3.129313 4.453988 5.212209 6.623387 7.622731 33 H 1.081194 2.858399 3.576231 4.862503 5.899877 34 H 4.366782 2.653892 1.922022 2.480057 3.073656 35 H 4.908385 2.738588 2.167764 1.093678 2.154428 36 H 8.123983 5.740239 5.872315 4.948580 5.669753 37 H 8.615894 6.560179 6.818621 6.309550 7.041511 38 H 10.087238 8.347764 8.555196 8.272380 8.857743 39 H 8.597737 7.282566 6.933639 7.070185 7.209457 40 H 6.820369 5.136496 4.617551 4.606836 4.785553 41 H 3.993788 3.820294 2.723205 3.860304 3.814278 42 H 5.520903 6.127853 5.434079 6.172877 6.060657 43 H 5.014871 5.072943 4.697424 5.095097 5.350758 44 H 2.726357 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176594 2.730010 4.173124 46 H 6.055750 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708817 3.511356 2.171037 1.093014 48 H 5.861766 4.237485 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451889 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752083 10.290045 6.760423 27 C 4.869612 7.232942 6.550394 10.525411 7.367878 28 C 6.123987 8.525267 7.902972 11.860794 8.747645 29 C 6.573552 8.983443 8.548522 12.909430 9.544153 30 C 5.868155 8.211952 7.959616 12.727806 9.090937 31 C 4.526453 6.850059 6.606925 11.486452 7.762237 32 H 6.751975 7.919930 7.032500 8.868964 7.123451 33 H 5.723516 7.622184 7.212806 11.277794 8.073484 34 H 2.436184 4.184680 3.169492 7.100537 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699544 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826333 2.738686 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881283 4.631996 2.674342 3.407062 40 H 3.777507 4.032293 2.684770 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761659 6.903006 42 H 7.638113 10.050432 9.625274 13.927487 10.614804 43 H 6.513100 8.771915 8.661000 13.621294 9.867023 44 H 3.381927 5.137867 5.005718 9.878833 6.125902 45 H 2.550379 3.917349 3.530034 8.124281 4.475615 46 H 2.764064 4.794658 4.184800 8.566121 5.079877 47 H 2.689893 4.481076 4.392491 9.426404 5.577312 48 H 3.434239 5.704170 5.400072 10.234680 6.522220 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033779 9.075264 9.029451 7.920555 6.709403 27 C 8.700377 9.608577 9.363337 8.141106 7.055680 28 C 10.083190 10.991817 10.722639 9.478811 8.417620 29 C 10.843164 11.851455 11.708762 10.519755 9.377258 30 C 10.324451 11.432525 11.452552 10.358160 9.126901 31 C 8.970369 10.102099 10.183131 9.140830 7.877978 32 H 7.902005 8.349422 8.074906 7.306869 6.800023 33 H 9.095443 10.057644 10.110045 9.201424 8.145118 34 H 5.110578 6.003484 5.847818 4.729489 3.537605 35 H 6.800735 8.070154 8.398356 7.541223 6.166400 36 H 2.928705 4.249048 5.271935 5.285649 4.289517 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253190 9.046739 8.670196 7.395969 6.411851 42 H 11.920652 12.917991 12.746565 11.537076 10.416430 43 H 11.053951 12.214242 12.317445 11.269091 10.005224 44 H 7.092584 8.250100 8.560381 7.781447 6.545145 45 H 5.418987 6.519393 6.815970 6.094623 4.903527 46 H 6.435285 7.421491 7.300180 6.144103 4.914716 47 H 6.773055 7.928161 8.083016 7.119445 5.808721 48 H 7.826867 8.928785 8.928317 7.816189 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632362 5.619146 6.445094 7.211833 7.222892 33 H 3.133944 3.638434 4.047228 4.051552 3.593587 34 H 3.193906 3.608863 4.993666 5.875492 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097992 36 H 7.295013 8.309026 9.596138 10.023515 9.207200 37 H 8.337197 9.144822 10.514362 11.160482 10.517373 38 H 10.054509 10.633257 12.018606 12.848776 12.383765 39 H 8.143525 8.179316 9.463116 10.596744 10.577008 40 H 5.888133 6.118059 7.457746 8.466630 8.308282 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983709 4.921157 4.976791 4.043474 45 H 3.459559 4.486998 5.711448 6.133492 5.428806 46 H 3.321164 3.652280 4.735100 5.441107 5.223924 47 H 4.005067 4.724222 5.637666 5.959449 5.405798 48 H 2.663180 3.187433 3.925587 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483086 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432176 4.992602 4.943475 0.000000 35 H 2.826884 7.117659 4.779482 3.483022 0.000000 36 H 7.847483 8.722825 8.547667 5.226738 5.203740 37 H 9.140233 8.363619 9.278238 5.640302 6.814244 38 H 11.037458 9.107760 10.902360 7.027938 8.939604 39 H 9.436732 7.355973 9.471082 5.015982 8.079451 40 H 7.118472 6.432075 7.550284 2.749096 5.623587 41 H 3.368667 5.273179 4.193597 3.168538 4.519165 42 H 3.389583 7.994766 4.818573 6.929467 6.058257 43 H 2.135477 8.013881 4.107964 6.553552 4.569801 44 H 2.800644 5.152354 2.688987 3.638212 2.564081 45 H 4.101925 4.590906 3.792127 2.551069 3.022424 46 H 4.247331 7.394412 6.229623 2.649470 3.061933 47 H 4.426931 8.580168 6.823550 3.884172 2.514479 48 H 3.065670 7.872803 5.720518 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306852 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761552 4.298864 4.957516 2.473736 0.000000 41 H 8.207778 8.808580 10.093145 7.332177 5.429179 42 H 11.086560 12.243695 13.920559 11.572738 9.485717 43 H 9.717748 11.163471 13.134145 11.540348 9.228535 44 H 6.028964 7.106477 9.059771 8.294963 6.099177 45 H 4.822905 5.523280 7.340191 6.664975 4.587909 46 H 5.806159 6.871087 8.446833 6.371391 4.035795 47 H 5.371782 6.958755 8.857334 7.538846 5.152526 48 H 6.700823 8.106799 9.918423 8.081791 5.696708 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469431 5.976517 4.522262 0.000000 45 H 4.562975 7.192362 6.079096 1.773114 0.000000 46 H 3.491173 6.396890 6.059439 4.762528 4.399947 47 H 4.892509 6.874093 5.986094 4.910843 4.820450 48 H 3.549989 5.132954 4.547080 4.414828 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916389088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000030 0.000002 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2755. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1352 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2755. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2354 1318. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000139 -0.000000316 -0.000000350 2 9 0.000000059 0.000000467 0.000000214 3 9 0.000000359 0.000001070 0.000000346 4 8 0.000000050 0.000000226 0.000000021 5 7 -0.000000124 0.000000000 0.000000479 6 7 -0.000000076 -0.000000044 0.000000681 7 7 -0.000000115 0.000000193 0.000001017 8 7 -0.000000005 -0.000000250 -0.000000245 9 7 -0.000000334 -0.000001086 -0.000000491 10 6 -0.000000038 0.000000083 0.000000645 11 6 0.000000098 0.000000378 0.000000782 12 6 -0.000000032 0.000000079 0.000000315 13 6 0.000000063 0.000000215 0.000000124 14 6 0.000000047 0.000000178 -0.000000153 15 6 0.000000205 0.000000317 -0.000000355 16 6 -0.000000008 -0.000000165 -0.000000268 17 6 -0.000000173 -0.000000573 -0.000000441 18 6 -0.000000135 -0.000000403 -0.000000406 19 6 -0.000000487 -0.000000937 -0.000000632 20 6 -0.000000222 -0.000000588 -0.000000390 21 6 -0.000000289 -0.000000847 -0.000000384 22 6 -0.000000219 -0.000001030 -0.000000466 23 6 -0.000000263 -0.000000837 -0.000000431 24 6 -0.000000192 -0.000000611 -0.000000336 25 6 -0.000000075 -0.000000524 -0.000000405 26 6 0.000000221 0.000000481 0.000000251 27 6 0.000000266 0.000000636 0.000000192 28 6 0.000000353 0.000000906 0.000000234 29 6 0.000000335 0.000000983 0.000000417 30 6 0.000000316 0.000000814 0.000000321 31 6 0.000000225 0.000000599 0.000000161 32 1 -0.000000168 -0.000000042 0.000000866 33 1 0.000000016 0.000000366 0.000000783 34 1 0.000000087 0.000000013 -0.000000110 35 1 0.000000073 0.000000133 -0.000000100 36 1 -0.000000212 -0.000000718 -0.000000483 37 1 -0.000000333 -0.000000922 -0.000000428 38 1 -0.000000420 -0.000001152 -0.000000502 39 1 -0.000000163 -0.000000491 -0.000000433 40 1 -0.000000073 -0.000000255 -0.000000386 41 1 0.000000242 0.000000571 0.000000173 42 1 0.000000427 0.000001172 0.000000442 43 1 0.000000309 0.000000872 0.000000404 44 1 -0.000000015 0.000000060 0.000000383 45 1 -0.000000096 -0.000000118 0.000000277 46 1 0.000000197 0.000000310 -0.000000424 47 1 0.000000195 0.000000263 -0.000000563 48 1 0.000000264 0.000000522 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001172 RMS 0.000000451 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 0.000000043 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= 5.00D-12 DEPred=-8.30D-12 R=-6.03D-01 Trust test=-6.03D-01 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.21694247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 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D48 -0.01481 0.00000 0.00000 0.00000 0.00000 -0.01481 D49 -3.13958 0.00000 0.00000 0.00000 0.00000 -3.13958 D50 2.06678 -0.00000 0.00000 0.00000 0.00000 2.06678 D51 -1.05800 -0.00000 0.00000 -0.00000 -0.00000 -1.05800 D52 -2.11352 0.00000 0.00000 0.00000 0.00000 -2.11352 D53 1.04489 0.00000 0.00000 0.00000 0.00000 1.04489 D54 1.00530 -0.00000 0.00000 0.00000 0.00000 1.00530 D55 3.10089 -0.00000 0.00000 0.00000 0.00000 3.10089 D56 -1.09044 -0.00000 0.00000 0.00000 0.00000 -1.09044 D57 -1.13255 0.00000 0.00000 0.00000 0.00000 -1.13255 D58 0.96304 0.00000 0.00000 0.00000 0.00000 0.96304 D59 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D60 3.08475 0.00000 0.00000 0.00000 0.00000 3.08475 D61 -1.10285 0.00000 0.00000 0.00000 0.00000 -1.10285 D62 0.98900 0.00000 0.00000 0.00000 0.00000 0.98900 D63 2.36157 -0.00000 0.00000 0.00000 0.00000 2.36158 D64 -0.80685 0.00000 0.00000 0.00001 0.00001 -0.80684 D65 -1.77326 -0.00000 0.00000 0.00000 0.00000 -1.77326 D66 1.34150 0.00000 0.00000 0.00001 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3.14116 D85 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 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D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.545267D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963375 7.974683 6.690758 2 9 0 -2.005711 10.809891 2.800687 3 9 0 2.376884 9.376349 -0.045203 4 8 0 1.082202 8.429151 4.468244 5 7 0 1.113724 11.197460 5.094419 6 7 0 2.110734 10.925694 5.960567 7 7 0 2.709667 12.600570 4.564309 8 7 0 -0.487486 7.381423 6.489829 9 7 0 3.762028 4.214178 11.976211 10 6 0 3.041273 11.791808 5.602521 11 6 0 1.488453 12.192841 4.270749 12 6 0 -0.111224 10.433388 5.111899 13 6 0 -0.056027 9.193825 4.178893 14 6 0 -1.351087 8.339116 4.375553 15 6 0 -1.359638 7.114138 3.454086 16 6 0 -1.472873 7.892046 5.805469 17 6 0 -2.183148 7.278335 8.048177 18 6 0 -0.863340 7.033935 7.768626 19 6 0 2.979138 4.695379 11.264643 20 6 0 0.124098 6.441114 8.680365 21 6 0 -0.114184 6.366109 10.060064 22 6 0 0.815961 5.792554 10.910350 23 6 0 2.015210 5.286096 10.390445 24 6 0 2.268730 5.363308 9.014988 25 6 0 1.329037 5.936196 8.173046 26 6 0 0.063085 9.648904 2.729766 27 6 0 1.179772 9.297356 1.971191 28 6 0 1.290970 9.730396 0.659126 29 6 0 0.322976 10.513910 0.051136 30 6 0 -0.795756 10.871931 0.795772 31 6 0 -0.904812 10.438429 2.106546 32 1 0 3.992247 11.844980 6.115366 33 1 0 0.847733 12.585392 3.493342 34 1 0 0.913498 7.994708 5.326199 35 1 0 -2.211900 8.970711 4.138445 36 1 0 -2.733203 7.070668 8.954771 37 1 0 -1.027586 6.775014 10.479590 38 1 0 0.624877 5.741283 11.976805 39 1 0 3.197435 4.972026 8.613621 40 1 0 1.520207 5.990303 7.107171 41 1 0 1.956272 8.687225 2.415417 42 1 0 0.444788 10.833882 -0.977521 43 1 0 -1.585658 11.482762 0.372741 44 1 0 -0.939446 11.086304 4.831007 45 1 0 -0.257525 10.108581 6.143628 46 1 0 -0.475116 6.499507 3.636284 47 1 0 -2.250844 6.507577 3.634401 48 1 0 -1.360416 7.421572 2.405468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907971 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638190 4.240740 4.790050 0.000000 5 N 5.436665 3.891310 5.597118 2.838419 0.000000 6 N 5.915085 5.190701 6.208106 3.085066 1.348369 7 N 7.622599 5.343377 5.635064 4.478684 2.190152 8 N 2.553891 5.260149 7.408845 2.765585 4.367285 9 N 9.343899 12.687020 13.156026 9.017596 10.155727 10 C 7.197951 5.855466 6.178401 4.053641 2.080111 11 C 6.593032 4.035197 5.229663 3.790699 1.345227 12 C 4.083233 3.012066 5.822689 2.419819 1.443817 13 C 4.030935 2.883122 4.878049 1.401433 2.494206 14 C 2.844725 3.002243 5.875092 2.436718 3.842160 15 C 3.713294 3.808271 5.596804 2.953026 5.047944 16 C 1.735558 4.222138 7.159200 2.933439 4.256976 17 C 1.713547 6.327679 9.523568 4.980242 5.912156 18 C 2.541054 6.343759 8.777350 4.077289 5.328706 19 C 8.184603 11.570416 12.255072 7.983136 9.155790 20 C 3.980310 7.628428 9.477667 4.755231 6.038311 21 C 4.696555 8.719153 10.834361 6.079140 7.036145 22 C 6.070422 9.944955 11.632033 6.965864 7.945233 23 C 6.760362 10.211980 11.214442 6.769178 7.987790 24 C 6.292555 9.303421 9.909755 5.610715 7.123358 25 C 4.977691 7.983463 8.970632 4.472282 6.099606 26 C 5.258510 2.373360 3.623314 2.355568 3.015535 27 C 6.417900 3.622586 2.346308 2.645481 3.656407 28 C 7.587000 4.076727 1.341878 4.030658 4.674989 29 C 7.831497 3.615303 2.349865 4.943024 5.150459 30 C 6.916898 2.342546 3.606890 4.793845 4.714918 31 C 5.596671 1.353438 4.065411 3.682803 3.684835 32 H 7.980662 6.930657 6.830530 4.780090 3.122100 33 H 6.782820 3.431373 5.015731 4.275481 2.135545 34 H 4.110057 4.777578 5.736060 0.976365 3.217364 35 H 2.840965 2.283571 6.222893 3.354574 4.114861 36 H 2.448669 7.237665 10.603240 6.044148 6.836050 37 H 4.420603 8.729405 11.363477 6.582071 7.289945 38 H 6.768008 10.807957 12.681163 7.988259 8.796367 39 H 7.118212 9.743901 9.749184 5.797420 7.448669 40 H 4.920739 7.362495 7.959626 3.619912 5.597400 41 H 6.556613 4.511258 2.589683 2.246040 3.766725 42 H 8.865274 4.503374 2.593572 5.987101 6.119488 43 H 7.356770 2.554236 4.507039 5.763260 5.446312 44 H 4.151765 2.309876 6.139984 3.358440 2.072981 45 H 3.489197 3.837089 6.765937 2.724384 2.041280 46 H 4.206826 4.649769 5.473890 2.615516 5.169268 47 H 3.464305 4.389200 6.571545 3.936615 5.953736 48 H 4.608591 3.471787 4.877946 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416300 0.000000 9 N 9.162925 11.241678 7.628250 0.000000 10 C 1.320702 1.357182 5.717600 9.927935 0.000000 11 C 2.201903 1.320524 5.654944 11.322647 2.084632 12 C 2.428930 3.599160 3.369682 10.039892 3.467600 13 C 3.296754 4.404943 2.968397 10.008626 4.285966 14 C 4.602919 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920461 3.169830 10.357019 6.772325 16 C 4.697799 6.419059 1.303868 8.888698 5.968823 17 C 6.008225 8.025158 2.305287 7.756521 7.324428 18 C 5.221110 7.349929 1.377438 6.859215 6.524981 19 C 8.228254 10.366250 6.483145 1.162239 9.078700 20 C 5.608519 7.846400 2.461030 5.390396 6.827369 21 C 6.522726 8.777583 3.730523 4.829849 7.698364 22 C 7.247477 9.497760 4.874883 3.508082 8.313610 23 C 7.172029 9.376975 5.086127 2.591339 8.142562 24 C 6.347802 8.507699 4.248052 3.509883 7.318973 25 C 5.513728 7.703441 2.867343 4.832066 6.620237 26 C 4.032510 4.368327 4.425231 11.345271 4.659868 27 C 4.408321 4.469459 5.183496 11.515518 4.782681 28 C 5.496001 5.049857 6.532815 12.830090 5.634726 29 C 6.187650 5.515357 7.205975 13.918373 6.311896 30 C 5.926693 5.429370 6.685878 13.787722 6.218827 31 C 4.917767 4.876465 5.360281 12.567059 5.442891 32 H 2.099795 2.149816 6.334949 9.624534 1.081753 33 H 3.230629 2.148021 6.151669 12.269042 3.144841 34 H 3.229005 5.002066 1.921694 8.162670 4.361393 35 H 5.082053 6.130176 3.320910 10.942714 6.139865 36 H 6.876788 8.915201 3.348994 7.712111 8.177489 37 H 6.891935 9.104654 4.071564 5.633663 8.093803 38 H 8.079667 10.312191 5.833895 3.489092 9.114786 39 H 6.608009 8.650407 4.888183 3.492865 7.456577 40 H 5.101128 7.181685 2.519356 5.646940 6.183452 41 H 4.195556 4.527650 4.927261 10.708766 4.579661 42 H 7.135887 6.242015 8.279488 14.920581 7.138369 43 H 6.722905 6.104797 7.446189 14.699339 6.989607 44 H 3.256578 3.959817 4.084373 10.971960 4.115713 45 H 2.511939 4.184314 2.758646 9.215195 3.742742 46 H 5.628503 6.944569 2.986745 9.629667 6.651280 47 H 6.629794 7.911761 3.467925 10.535658 7.733246 48 H 6.080007 6.931680 4.176795 11.319272 6.978179 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542724 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442578 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782150 4.813014 3.912257 4.670204 18 C 6.661860 4.379516 4.266504 3.668016 4.343731 19 C 10.360918 8.962775 8.925026 8.915561 9.256359 20 C 7.374858 5.359812 5.279499 4.930516 5.474343 21 C 8.368716 6.405241 6.525912 6.142992 6.763849 22 C 9.246633 7.484587 7.592201 7.340616 7.878813 23 C 9.242904 7.673290 7.625204 7.538688 7.927447 24 C 8.352194 6.826712 6.592812 6.594154 6.866884 25 C 7.375563 5.627584 5.337021 5.232403 5.557436 26 C 3.298169 2.514032 1.523567 2.534569 2.995633 27 C 3.710402 3.580682 2.532167 3.620004 3.662515 28 C 4.375667 4.720968 3.806714 4.767384 4.656429 29 C 4.688526 5.079993 4.350247 5.121796 5.096048 30 C 4.363242 4.392022 3.848214 4.420224 4.637413 31 C 3.672800 3.108369 2.562050 3.123247 3.615749 32 H 3.129313 4.453988 5.212205 6.623387 7.622726 33 H 1.081194 2.858399 3.576240 4.862506 5.899885 34 H 4.366791 2.653892 1.922023 2.480059 3.073656 35 H 4.908385 2.738591 2.167765 1.093678 2.154428 36 H 8.123983 5.740238 5.872314 4.948580 5.669754 37 H 8.615858 6.560147 6.818603 6.309543 7.041518 38 H 10.087203 8.347732 8.555180 8.272376 8.857753 39 H 8.597751 7.282565 6.933643 7.070189 7.209463 40 H 6.820394 5.136505 4.617562 4.606841 4.785555 41 H 3.993802 3.820293 2.723204 3.860302 3.814275 42 H 5.520901 6.127853 5.434079 6.172878 6.060659 43 H 5.014862 5.072944 4.697425 5.095100 5.350762 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730014 4.173126 46 H 6.055757 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716314 1.402132 22 C 5.975486 4.403888 3.772467 2.451255 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290039 6.760419 27 C 4.869611 7.232941 6.550392 10.525405 7.367875 28 C 6.123987 8.525267 7.902971 11.860788 8.747642 29 C 6.573553 8.983444 8.548521 12.909424 9.544150 30 C 5.868157 8.211953 7.959615 12.727800 9.090934 31 C 4.526455 6.850060 6.606924 11.486446 7.762235 32 H 6.751982 7.919944 7.032507 8.868948 7.123452 33 H 5.723516 7.622179 7.212801 11.277779 8.073475 34 H 2.436187 4.184683 3.169493 7.100532 3.779846 35 H 2.118643 4.260395 4.329887 9.798369 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826328 2.738690 2.728249 4.582033 2.162193 38 H 6.863798 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887105 7.130761 6.272194 9.761654 6.903002 42 H 7.638114 10.050432 9.625273 13.927481 10.614802 43 H 6.513102 8.771917 8.661000 13.621287 9.867021 44 H 3.381923 5.137860 5.005706 9.878810 6.125886 45 H 2.550383 3.917349 3.530025 8.124256 4.475599 46 H 2.764064 4.794658 4.184803 8.566131 5.079884 47 H 2.689894 4.481079 4.392497 9.426418 5.577322 48 H 3.434239 5.704171 5.400075 10.234688 6.522224 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033769 9.075253 9.029446 7.920557 6.709406 27 C 8.700368 9.608567 9.363333 8.141108 7.055684 28 C 10.083180 10.991807 10.722635 9.478813 8.417624 29 C 10.843154 11.851445 11.708757 10.519757 9.377261 30 C 10.324441 11.432515 11.452547 10.358162 9.126905 31 C 8.970359 10.102088 10.183126 9.140831 7.877982 32 H 7.901991 8.349403 8.074896 7.306873 6.800034 33 H 9.095416 10.057617 10.110032 9.201429 8.145126 34 H 5.110572 6.003477 5.847814 4.729490 3.537609 35 H 6.800730 8.070150 8.398354 7.541225 6.166402 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253181 9.046729 8.670191 7.395971 6.411854 42 H 11.920643 12.917981 12.746561 11.537079 10.416434 43 H 11.053941 12.214231 12.317439 11.269093 10.005228 44 H 7.092555 8.250070 8.560359 7.781437 6.545139 45 H 5.418959 6.519363 6.815947 6.094611 4.903520 46 H 6.435294 7.421502 7.300190 6.144110 4.914722 47 H 6.773069 7.928176 8.083029 7.119453 5.808727 48 H 7.826873 8.928792 8.928324 7.816195 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632349 5.619127 6.445069 7.211808 7.222872 33 H 3.133956 3.638457 4.047251 4.051566 3.593591 34 H 3.193906 3.608860 4.993663 5.875490 5.632472 35 H 2.760413 4.038208 4.995286 5.051055 4.097996 36 H 7.295013 8.309026 9.596138 10.023516 9.207202 37 H 8.337180 9.144807 10.514347 11.160466 10.517357 38 H 10.054494 10.633244 12.018593 12.848762 12.383750 39 H 8.143531 8.179323 9.463123 10.596751 10.577014 40 H 5.888144 6.118070 7.457756 8.466641 8.308293 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736128 3.983712 4.921162 4.976797 4.043479 45 H 3.459559 4.486997 5.711447 6.133493 5.428809 46 H 3.321165 3.652280 4.735100 5.441109 5.223927 47 H 4.005068 4.724221 5.637666 5.959450 5.405801 48 H 2.663181 3.187431 3.925586 4.235474 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483071 0.000000 33 H 3.099043 4.160671 0.000000 34 H 4.432177 4.992602 4.943487 0.000000 35 H 2.826887 7.117660 4.779481 3.483024 0.000000 36 H 7.847485 8.722841 8.547660 5.226741 5.203741 37 H 9.140216 8.363596 9.278198 5.640292 6.814235 38 H 11.037443 9.107732 10.902322 7.027929 8.939597 39 H 9.436738 7.355984 9.471097 5.015986 8.079455 40 H 7.118482 6.432100 7.550309 2.749108 5.623592 41 H 3.368667 5.273161 4.193624 3.168534 4.519164 42 H 3.389583 7.994738 4.818586 6.929465 6.058260 43 H 2.135477 8.013861 4.107960 6.553553 4.569804 44 H 2.800648 5.152355 2.688981 3.638211 2.564082 45 H 4.101929 4.590909 3.792124 2.551067 3.022431 46 H 4.247334 7.394407 6.229635 2.649469 3.061933 47 H 4.426934 8.580166 6.823555 3.884173 2.514479 48 H 3.065673 7.872794 5.720527 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306862 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761545 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808566 10.093133 7.332184 5.429189 42 H 11.086561 12.243680 13.920545 11.572745 9.485728 43 H 9.717751 11.163455 13.134130 11.540354 9.228546 44 H 6.028958 7.106440 9.059735 8.294959 6.099184 45 H 4.822906 5.523244 7.340155 6.664969 4.587915 46 H 5.806160 6.871096 8.446844 6.371398 4.035797 47 H 5.371785 6.958770 8.857352 7.538852 5.152526 48 H 6.700825 8.106803 9.918430 8.081797 5.696712 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469433 5.976522 4.522268 0.000000 45 H 4.562971 7.192362 6.079100 1.773114 0.000000 46 H 3.491170 6.396892 6.059443 4.762528 4.399947 47 H 4.892506 6.874094 5.986098 4.910842 4.820453 48 H 3.549985 5.132956 4.547085 4.414829 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9919484834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000029 -0.000002 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2396 2220. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3112 1482. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000011 -0.000000316 -0.000000357 2 9 0.000000223 0.000000363 0.000000284 3 9 0.000000434 0.000001049 0.000000272 4 8 0.000000105 0.000000148 0.000000092 5 7 0.000000053 0.000000175 0.000000628 6 7 -0.000000166 -0.000000024 0.000000429 7 7 0.000000057 0.000000296 0.000000831 8 7 -0.000000108 -0.000000146 -0.000000321 9 7 -0.000000408 -0.000001103 -0.000000550 10 6 -0.000000144 -0.000000006 0.000000974 11 6 -0.000000186 0.000000081 0.000000751 12 6 -0.000000015 0.000000033 0.000000304 13 6 0.000000084 0.000000241 0.000000048 14 6 0.000000137 0.000000134 -0.000000159 15 6 0.000000185 0.000000314 -0.000000416 16 6 0.000000023 -0.000000077 -0.000000245 17 6 -0.000000178 -0.000000515 -0.000000382 18 6 -0.000000127 -0.000000511 -0.000000327 19 6 -0.000000245 -0.000000986 -0.000000417 20 6 -0.000000158 -0.000000594 -0.000000402 21 6 -0.000000292 -0.000000859 -0.000000437 22 6 -0.000000389 -0.000000955 -0.000000472 23 6 -0.000000292 -0.000000872 -0.000000472 24 6 -0.000000182 -0.000000580 -0.000000460 25 6 -0.000000156 -0.000000427 -0.000000393 26 6 0.000000115 0.000000508 0.000000102 27 6 0.000000211 0.000000688 0.000000226 28 6 0.000000316 0.000000888 0.000000363 29 6 0.000000381 0.000000988 0.000000295 30 6 0.000000257 0.000000823 0.000000367 31 6 0.000000206 0.000000528 0.000000369 32 1 -0.000000120 0.000000011 0.000000894 33 1 0.000000057 0.000000392 0.000000770 34 1 -0.000000030 0.000000083 -0.000000016 35 1 0.000000101 0.000000211 -0.000000131 36 1 -0.000000237 -0.000000730 -0.000000503 37 1 -0.000000335 -0.000000975 -0.000000421 38 1 -0.000000422 -0.000001194 -0.000000479 39 1 -0.000000129 -0.000000496 -0.000000434 40 1 -0.000000047 -0.000000278 -0.000000361 41 1 0.000000204 0.000000635 0.000000126 42 1 0.000000425 0.000001182 0.000000410 43 1 0.000000293 0.000000878 0.000000382 44 1 -0.000000031 0.000000092 0.000000349 45 1 -0.000000101 -0.000000164 0.000000207 46 1 0.000000187 0.000000313 -0.000000438 47 1 0.000000195 0.000000256 -0.000000565 48 1 0.000000264 0.000000495 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001194 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000045 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= -2.68D-11 DEPred=-7.55D-12 R= 3.56D+00 Trust test= 3.56D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.83330620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 -0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 -0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11769 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11194 0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 -0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00001 -0.00001 -1.57247 D15 2.56493 -0.00000 0.00000 -0.00001 -0.00001 2.56492 D16 0.52385 -0.00000 0.00000 -0.00001 -0.00001 0.52384 D17 1.52624 -0.00000 0.00000 -0.00001 -0.00001 1.52623 D18 -0.61956 -0.00000 0.00000 -0.00001 -0.00001 -0.61957 D19 -2.66063 -0.00000 0.00000 -0.00001 -0.00001 -2.66064 D20 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D30 0.91530 0.00000 0.00000 -0.00000 -0.00000 0.91530 D31 3.03274 0.00000 0.00000 -0.00000 -0.00000 3.03274 D32 -1.13711 -0.00000 0.00000 -0.00001 -0.00001 -1.13711 D33 3.04567 0.00000 0.00000 -0.00000 -0.00000 3.04566 D34 -1.12008 0.00000 0.00000 -0.00000 -0.00000 -1.12008 D35 0.99326 -0.00000 0.00000 -0.00001 -0.00001 0.99325 D36 -1.14883 0.00000 0.00000 -0.00000 -0.00000 -1.14883 D37 0.96862 0.00000 0.00000 -0.00000 -0.00000 0.96861 D38 3.08195 -0.00000 0.00000 -0.00001 -0.00001 3.08195 D39 -1.04907 -0.00000 0.00000 -0.00000 -0.00000 -1.04907 D40 1.07927 -0.00000 0.00000 -0.00000 -0.00000 1.07927 D41 -3.13973 -0.00000 0.00000 -0.00000 -0.00000 -3.13973 D42 3.12177 -0.00000 0.00000 -0.00000 -0.00000 3.12177 D43 -1.03307 -0.00000 0.00000 -0.00000 -0.00000 -1.03307 D44 1.03112 -0.00000 0.00000 -0.00000 -0.00000 1.03112 D45 1.01597 0.00000 0.00000 -0.00000 -0.00000 1.01597 D46 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D47 -1.07469 0.00000 0.00000 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D84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.900778D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963370 7.974697 6.690763 2 9 0 -2.005713 10.809885 2.800685 3 9 0 2.376881 9.376346 -0.045207 4 8 0 1.082205 8.429158 4.468247 5 7 0 1.113724 11.197467 5.094416 6 7 0 2.110726 10.925708 5.960576 7 7 0 2.709672 12.600569 4.564306 8 7 0 -0.487483 7.381428 6.489832 9 7 0 3.762022 4.214156 11.976207 10 6 0 3.041268 11.791818 5.602530 11 6 0 1.488461 12.192838 4.270739 12 6 0 -0.111225 10.433396 5.111893 13 6 0 -0.056025 9.193829 4.178892 14 6 0 -1.351084 8.339119 4.375555 15 6 0 -1.359635 7.114138 3.454092 16 6 0 -1.472869 7.892054 5.805473 17 6 0 -2.183143 7.278347 8.048182 18 6 0 -0.863337 7.033941 7.768629 19 6 0 2.979134 4.695363 11.264640 20 6 0 0.124100 6.441115 8.680367 21 6 0 -0.114189 6.366095 10.060064 22 6 0 0.815955 5.792535 10.910349 23 6 0 2.015208 5.286086 10.390444 24 6 0 2.268734 5.363314 9.014989 25 6 0 1.329042 5.936207 8.173048 26 6 0 0.063085 9.648903 2.729763 27 6 0 1.179772 9.297356 1.971188 28 6 0 1.290967 9.730392 0.659122 29 6 0 0.322970 10.513902 0.051131 30 6 0 -0.795762 10.871922 0.795767 31 6 0 -0.904815 10.438424 2.106542 32 1 0 3.992238 11.844994 6.115383 33 1 0 0.847749 12.585381 3.493323 34 1 0 0.913500 7.994718 5.326204 35 1 0 -2.211897 8.970713 4.138446 36 1 0 -2.733199 7.070683 8.954777 37 1 0 -1.027594 6.774991 10.479591 38 1 0 0.624866 5.741251 11.976802 39 1 0 3.197442 4.972038 8.613622 40 1 0 1.520217 5.990324 7.107175 41 1 0 1.956274 8.687228 2.415415 42 1 0 0.444779 10.833870 -0.977528 43 1 0 -1.585666 11.482750 0.372736 44 1 0 -0.939445 11.086311 4.830995 45 1 0 -0.257531 10.108592 6.143623 46 1 0 -0.475112 6.499509 3.636291 47 1 0 -2.250841 6.507578 3.634411 48 1 0 -1.360414 7.421569 2.405473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907963 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240738 4.790055 0.000000 5 N 5.436658 3.891312 5.597123 2.838417 0.000000 6 N 5.915072 5.190703 6.208123 3.085070 1.348369 7 N 7.622593 5.343386 5.635067 4.478677 2.190152 8 N 2.553890 5.260147 7.408847 2.765586 4.367287 9 N 9.343900 12.687025 13.156033 9.017600 10.155744 10 C 7.197940 5.855472 6.178419 4.053641 2.080111 11 C 6.593028 4.035204 5.229657 3.790691 1.345227 12 C 4.083229 3.012062 5.822690 2.419819 1.443817 13 C 4.030934 2.883119 4.878050 1.401433 2.494206 14 C 2.844724 3.002239 5.875092 2.436718 3.842159 15 C 3.713296 3.808267 5.596805 2.953027 5.047944 16 C 1.735557 4.222134 7.159201 2.933438 4.256973 17 C 1.713547 6.327675 9.523570 4.980241 5.912154 18 C 2.541054 6.343757 8.777353 4.077289 5.328708 19 C 8.184603 11.570420 12.255079 7.983140 9.155805 20 C 3.980310 7.628428 9.477671 4.755232 6.038317 21 C 4.696554 8.719159 10.834369 6.079145 7.036162 22 C 6.070422 9.944962 11.632042 6.965870 7.945252 23 C 6.760362 10.211983 11.214448 6.769181 7.987803 24 C 6.292555 9.303419 9.909757 5.610714 7.123361 25 C 4.977691 7.983459 8.970632 4.472280 6.099606 26 C 5.258508 2.373359 3.623314 2.355570 3.015539 27 C 6.417900 3.622585 2.346308 2.645485 3.656410 28 C 7.586998 4.076726 1.341879 4.030661 4.674994 29 C 7.831494 3.615303 2.349865 4.943026 5.150464 30 C 6.916893 2.342547 3.606890 4.793847 4.714923 31 C 5.596667 1.353438 4.065411 3.682804 3.684839 32 H 7.980648 6.930663 6.830555 4.780092 3.122100 33 H 6.782821 3.431382 5.015710 4.275469 2.135545 34 H 4.110053 4.777574 5.736065 0.976366 3.217362 35 H 2.840965 2.283565 6.222892 3.354573 4.114859 36 H 2.448669 7.237660 10.603241 6.044147 6.836047 37 H 4.420603 8.729415 11.363489 6.582080 7.289968 38 H 6.768008 10.807966 12.681175 7.988267 8.796392 39 H 7.118212 9.743896 9.749183 5.797416 7.448667 40 H 4.920740 7.362486 7.959622 3.619904 5.597389 41 H 6.556615 4.511258 2.589683 2.246044 3.766727 42 H 8.865271 4.503374 2.593573 5.987104 6.119493 43 H 7.356764 2.554237 4.507039 5.763261 5.446317 44 H 4.151764 2.309870 6.139980 3.358440 2.072981 45 H 3.489188 3.837081 6.765939 2.724385 2.041279 46 H 4.206828 4.649765 5.473891 2.615518 5.169268 47 H 3.464308 4.389195 6.571547 3.936616 5.953736 48 H 4.608592 3.471784 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416298 0.000000 9 N 9.162942 11.241692 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927950 0.000000 11 C 2.201903 1.320524 5.654944 11.322661 2.084632 12 C 2.428929 3.599160 3.369687 10.039909 3.467600 13 C 3.296758 4.404941 2.968399 10.008633 4.285968 14 C 4.602918 5.889425 2.476519 10.046346 5.720083 15 C 5.731835 6.920460 3.169828 10.357012 6.772328 16 C 4.697794 6.419055 1.303868 8.888699 5.968818 17 C 6.008215 8.025154 2.305287 7.756522 7.324419 18 C 5.221107 7.349928 1.377439 6.859215 6.524977 19 C 8.228270 10.366261 6.483146 1.162239 9.078712 20 C 5.608522 7.846402 2.461030 5.390397 6.827369 21 C 6.522739 8.777598 3.730524 4.829850 7.698376 22 C 7.247493 9.497777 4.874885 3.508082 8.313625 23 C 7.172042 9.376984 5.086128 2.591339 8.142571 24 C 6.347806 8.507695 4.248051 3.509883 7.318972 25 C 5.513727 7.703434 2.867341 4.832066 6.620231 26 C 4.032519 4.368330 4.425232 11.345277 4.659876 27 C 4.408335 4.469460 5.183498 11.515525 4.782693 28 C 5.496017 5.049862 6.532817 12.830097 5.634742 29 C 6.187665 5.515367 7.205976 13.918380 6.311913 30 C 5.926704 5.429381 6.685877 13.787729 6.218841 31 C 4.917774 4.876474 5.360281 12.567066 5.442902 32 H 2.099795 2.149816 6.334945 9.624549 1.081753 33 H 3.230629 2.148021 6.151670 12.269055 3.144841 34 H 3.229006 5.002059 1.921694 8.162675 4.361390 35 H 5.082050 6.130176 3.320911 10.942716 6.139863 36 H 6.876777 8.915197 3.348994 7.712112 8.177478 37 H 6.891952 9.104676 4.071567 5.633663 8.093820 38 H 8.079688 10.312214 5.833896 3.489092 9.114807 39 H 6.608009 8.650397 4.888181 3.492866 7.456571 40 H 5.101118 7.181666 2.519354 5.646940 6.183436 41 H 4.195570 4.527646 4.927264 10.708773 4.579671 42 H 7.135902 6.242026 8.279489 14.920588 7.138388 43 H 6.722914 6.104811 7.446188 14.699346 6.989621 44 H 3.256576 3.959818 4.084381 10.971980 4.115712 45 H 2.511936 4.184315 2.758652 9.215216 3.742740 46 H 5.628507 6.944566 2.986742 9.629659 6.651282 47 H 6.629795 7.911760 3.467921 10.535647 7.733247 48 H 6.080013 6.931681 4.176794 11.319266 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879775 3.914627 2.559267 1.532888 0.000000 16 C 5.442575 2.965392 2.519490 1.503118 2.479308 17 C 7.204302 4.782151 4.813014 3.912257 4.670203 18 C 6.661862 4.379522 4.266507 3.668016 4.343728 19 C 10.360930 8.962791 8.925033 8.915562 9.256352 20 C 7.374863 5.359822 5.279503 4.930517 5.474338 21 C 8.368734 6.405259 6.525921 6.142995 6.763843 22 C 9.246651 7.484607 7.592210 7.340618 7.878806 23 C 9.242914 7.673305 7.625210 7.538688 7.927441 24 C 8.352193 6.826719 6.592813 6.594152 6.866879 25 C 7.375558 5.627588 5.337021 5.232401 5.557432 26 C 3.298167 2.514032 1.523566 2.534568 2.995633 27 C 3.710396 3.580683 2.532167 3.620004 3.662517 28 C 4.375663 4.720967 3.806715 4.767384 4.656429 29 C 4.688528 5.079992 4.350247 5.121795 5.096047 30 C 4.363248 4.392020 3.848213 4.420221 4.637411 31 C 3.672804 3.108367 2.562049 3.123244 3.615746 32 H 3.129314 4.453988 5.212208 6.623386 7.622730 33 H 1.081194 2.858399 3.576233 4.862504 5.899880 34 H 4.366783 2.653892 1.922022 2.480057 3.073656 35 H 4.908385 2.738588 2.167764 1.093678 2.154428 36 H 8.123983 5.740239 5.872315 4.948580 5.669753 37 H 8.615883 6.560170 6.818616 6.309548 7.041513 38 H 10.087228 8.347756 8.555192 8.272379 8.857746 39 H 8.597743 7.282568 6.933642 7.070186 7.209458 40 H 6.820377 5.136500 4.617556 4.606838 4.785553 41 H 3.993792 3.820294 2.723205 3.860304 3.814278 42 H 5.520903 6.127852 5.434079 6.172877 6.060657 43 H 5.014870 5.072942 4.697424 5.095096 5.350758 44 H 2.726356 1.091399 2.187957 2.814948 4.224994 45 H 3.301554 1.091499 2.176594 2.730010 4.173124 46 H 6.055752 4.217260 2.780181 2.167488 1.092404 47 H 6.834433 4.708817 3.511356 2.171037 1.093014 48 H 5.861767 4.237485 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860785 6.241046 5.752083 10.290045 6.760422 27 C 4.869612 7.232942 6.550394 10.525411 7.367878 28 C 6.123987 8.525268 7.902973 11.860795 8.747645 29 C 6.573551 8.983443 8.548522 12.909430 9.544153 30 C 5.868155 8.211951 7.959615 12.727805 9.090936 31 C 4.526453 6.850058 6.606924 11.486451 7.762236 32 H 6.751976 7.919931 7.032501 8.868960 7.123450 33 H 5.723516 7.622183 7.212805 11.277791 8.073482 34 H 2.436185 4.184681 3.169493 7.100536 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699544 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887108 7.130764 6.272198 9.761660 6.903007 42 H 7.638112 10.050431 9.625274 13.927487 10.614804 43 H 6.513099 8.771914 8.660999 13.621293 9.867022 44 H 3.381927 5.137866 5.005716 9.878829 6.125899 45 H 2.550379 3.917348 3.530032 8.124276 4.475612 46 H 2.764064 4.794658 4.184800 8.566123 5.079878 47 H 2.689893 4.481077 4.392492 9.426408 5.577314 48 H 3.434239 5.704170 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033777 9.075261 9.029451 7.920557 6.709405 27 C 8.700376 9.608575 9.363338 8.141109 7.055683 28 C 10.083188 10.991816 10.722640 9.478814 8.417623 29 C 10.843162 11.851454 11.708762 10.519758 9.377260 30 C 10.324448 11.432522 11.452552 10.358162 9.126903 31 C 8.970366 10.102096 10.183130 9.140831 7.877980 32 H 7.901999 8.349415 8.074903 7.306871 6.800027 33 H 9.095436 10.057637 10.110042 9.201427 8.145121 34 H 5.110577 6.003482 5.847818 4.729491 3.537607 35 H 6.800734 8.070153 8.398355 7.541224 6.166401 36 H 2.928706 4.249049 5.271935 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253190 9.046738 8.670197 7.395973 6.411854 42 H 11.920650 12.917989 12.746566 11.537079 10.416433 43 H 11.053947 12.214239 12.317444 11.269093 10.005226 44 H 7.092578 8.250093 8.560377 7.781447 6.545145 45 H 5.418980 6.519386 6.815966 6.094622 4.903527 46 H 6.435288 7.421494 7.300183 6.144104 4.914717 47 H 6.773059 7.928164 8.083019 7.119446 5.808722 48 H 7.826868 8.928787 8.928318 7.816190 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632360 5.619144 6.445091 7.211830 7.222889 33 H 3.133947 3.638440 4.047234 4.051556 3.593589 34 H 3.193906 3.608863 4.993666 5.875492 5.632472 35 H 2.760411 4.038208 4.995285 5.051052 4.097992 36 H 7.295013 8.309027 9.596138 10.023514 9.207199 37 H 8.337192 9.144818 10.514359 11.160477 10.517368 38 H 10.054505 10.633255 12.018604 12.848773 12.383760 39 H 8.143528 8.179321 9.463121 10.596749 10.577011 40 H 5.888138 6.118065 7.457751 8.466635 8.308286 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736125 3.983709 4.921157 4.976791 4.043473 45 H 3.459559 4.486998 5.711448 6.133492 5.428806 46 H 3.321164 3.652281 4.735101 5.441108 5.223925 47 H 4.005067 4.724222 5.637666 5.959449 5.405798 48 H 2.663180 3.187432 3.925587 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483083 0.000000 33 H 3.099043 4.160671 0.000000 34 H 4.432176 4.992601 4.943478 0.000000 35 H 2.826883 7.117659 4.779482 3.483022 0.000000 36 H 7.847483 8.722827 8.547665 5.226739 5.203740 37 H 9.140227 8.363609 9.278227 5.640299 6.814241 38 H 11.037454 9.107750 10.902350 7.027936 8.939602 39 H 9.436735 7.355978 9.471088 5.015984 8.079452 40 H 7.118475 6.432084 7.550293 2.749101 5.623588 41 H 3.368667 5.273177 4.193603 3.168539 4.519165 42 H 3.389583 7.994762 4.818577 6.929467 6.058257 43 H 2.135477 8.013878 4.107964 6.553552 4.569800 44 H 2.800643 5.152354 2.688986 3.638212 2.564081 45 H 4.101925 4.590907 3.792126 2.551069 3.022425 46 H 4.247331 7.394412 6.229626 2.649471 3.061933 47 H 4.426931 8.580167 6.823552 3.884173 2.514479 48 H 3.065671 7.872802 5.720521 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306855 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761550 4.298864 4.957516 2.473737 0.000000 41 H 8.207779 8.808578 10.093144 7.332182 5.429185 42 H 11.086560 12.243690 13.920556 11.572743 9.485722 43 H 9.717747 11.163466 13.134140 11.540351 9.228539 44 H 6.028963 7.106468 9.059763 8.294964 6.099181 45 H 4.822905 5.523270 7.340182 6.664977 4.587913 46 H 5.806159 6.871090 8.446836 6.371392 4.035795 47 H 5.371783 6.958759 8.857338 7.538846 5.152525 48 H 6.700823 8.106800 9.918425 8.081792 5.696709 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976516 4.522261 0.000000 45 H 4.562975 7.192361 6.079095 1.773114 0.000000 46 H 3.491174 6.396891 6.059440 4.762528 4.399947 47 H 4.892509 6.874093 5.986094 4.910842 4.820450 48 H 3.549988 5.132954 4.547081 4.414827 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917139698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000022 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2423 2215. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2251 199. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000145 -0.000000326 -0.000000349 2 9 0.000000065 0.000000474 0.000000164 3 9 0.000000369 0.000001068 0.000000335 4 8 0.000000038 0.000000257 -0.000000020 5 7 -0.000000076 0.000000006 0.000000535 6 7 -0.000000108 -0.000000035 0.000000615 7 7 -0.000000068 0.000000228 0.000000976 8 7 -0.000000009 -0.000000266 -0.000000235 9 7 -0.000000367 -0.000001063 -0.000000522 10 6 -0.000000075 0.000000055 0.000000710 11 6 0.000000036 0.000000323 0.000000769 12 6 -0.000000019 0.000000109 0.000000338 13 6 0.000000072 0.000000234 0.000000117 14 6 0.000000030 0.000000147 -0.000000158 15 6 0.000000198 0.000000319 -0.000000359 16 6 -0.000000024 -0.000000144 -0.000000240 17 6 -0.000000142 -0.000000559 -0.000000441 18 6 -0.000000122 -0.000000406 -0.000000396 19 6 -0.000000265 -0.000001076 -0.000000432 20 6 -0.000000210 -0.000000597 -0.000000386 21 6 -0.000000301 -0.000000827 -0.000000457 22 6 -0.000000402 -0.000000954 -0.000000420 23 6 -0.000000311 -0.000000810 -0.000000483 24 6 -0.000000169 -0.000000592 -0.000000517 25 6 -0.000000159 -0.000000477 -0.000000411 26 6 0.000000275 0.000000454 0.000000243 27 6 0.000000241 0.000000639 0.000000216 28 6 0.000000349 0.000000901 0.000000251 29 6 0.000000335 0.000000985 0.000000409 30 6 0.000000293 0.000000821 0.000000334 31 6 0.000000196 0.000000614 0.000000174 32 1 -0.000000154 -0.000000033 0.000000869 33 1 0.000000025 0.000000369 0.000000782 34 1 0.000000082 0.000000000 -0.000000088 35 1 0.000000082 0.000000120 -0.000000089 36 1 -0.000000215 -0.000000717 -0.000000500 37 1 -0.000000319 -0.000000941 -0.000000423 38 1 -0.000000406 -0.000001172 -0.000000466 39 1 -0.000000124 -0.000000503 -0.000000423 40 1 -0.000000056 -0.000000259 -0.000000369 41 1 0.000000249 0.000000570 0.000000175 42 1 0.000000426 0.000001172 0.000000440 43 1 0.000000313 0.000000872 0.000000396 44 1 0.000000001 0.000000051 0.000000403 45 1 -0.000000091 -0.000000115 0.000000265 46 1 0.000000202 0.000000308 -0.000000424 47 1 0.000000197 0.000000262 -0.000000565 48 1 0.000000262 0.000000518 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001172 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000045 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 1.68D-11 DEPred=-4.90D-12 R=-3.43D+00 Trust test=-3.43D+00 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.84636677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 -0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 -0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 -0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 -0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 -0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11194 -0.00000 0.00000 -0.00000 -0.00000 -3.11194 D5 1.26012 0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 0.00000 0.00000 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0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.387597D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963375 7.974683 6.690758 2 9 0 -2.005711 10.809891 2.800686 3 9 0 2.376884 9.376348 -0.045203 4 8 0 1.082202 8.429152 4.468244 5 7 0 1.113725 11.197460 5.094419 6 7 0 2.110734 10.925694 5.960568 7 7 0 2.709668 12.600569 4.564308 8 7 0 -0.487486 7.381424 6.489829 9 7 0 3.762028 4.214178 11.976211 10 6 0 3.041273 11.791807 5.602521 11 6 0 1.488454 12.192840 4.270749 12 6 0 -0.111223 10.433389 5.111899 13 6 0 -0.056028 9.193825 4.178893 14 6 0 -1.351087 8.339116 4.375553 15 6 0 -1.359639 7.114138 3.454086 16 6 0 -1.472874 7.892047 5.805470 17 6 0 -2.183148 7.278335 8.048177 18 6 0 -0.863340 7.033935 7.768626 19 6 0 2.979139 4.695379 11.264643 20 6 0 0.124098 6.441114 8.680365 21 6 0 -0.114186 6.366107 10.060064 22 6 0 0.815960 5.792552 10.910350 23 6 0 2.015210 5.286097 10.390445 24 6 0 2.268731 5.363311 9.014988 25 6 0 1.329038 5.936199 8.173046 26 6 0 0.063084 9.648904 2.729766 27 6 0 1.179771 9.297356 1.971191 28 6 0 1.290970 9.730395 0.659126 29 6 0 0.322976 10.513910 0.051136 30 6 0 -0.795757 10.871931 0.795771 31 6 0 -0.904812 10.438429 2.106545 32 1 0 3.992248 11.844979 6.115366 33 1 0 0.847735 12.585390 3.493341 34 1 0 0.913498 7.994709 5.326199 35 1 0 -2.211901 8.970711 4.138445 36 1 0 -2.733203 7.070668 8.954771 37 1 0 -1.027588 6.775010 10.479589 38 1 0 0.624875 5.741279 11.976805 39 1 0 3.197437 4.972031 8.613621 40 1 0 1.520209 5.990307 7.107171 41 1 0 1.956271 8.687225 2.415418 42 1 0 0.444787 10.833881 -0.977522 43 1 0 -1.585658 11.482762 0.372740 44 1 0 -0.939445 11.086305 4.831007 45 1 0 -0.257525 10.108582 6.143628 46 1 0 -0.475116 6.499508 3.636284 47 1 0 -2.250845 6.507577 3.634402 48 1 0 -1.360417 7.421572 2.405468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907971 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638190 4.240740 4.790050 0.000000 5 N 5.436666 3.891311 5.597118 2.838419 0.000000 6 N 5.915085 5.190702 6.208106 3.085066 1.348369 7 N 7.622600 5.343378 5.635063 4.478683 2.190152 8 N 2.553891 5.260149 7.408844 2.765585 4.367285 9 N 9.343900 12.687021 13.156025 9.017596 10.155727 10 C 7.197951 5.855467 6.178401 4.053641 2.080111 11 C 6.593032 4.035198 5.229662 3.790698 1.345227 12 C 4.083234 3.012066 5.822689 2.419819 1.443817 13 C 4.030936 2.883122 4.878049 1.401433 2.494206 14 C 2.844725 3.002244 5.875092 2.436718 3.842160 15 C 3.713294 3.808271 5.596804 2.953026 5.047944 16 C 1.735557 4.222139 7.159200 2.933439 4.256976 17 C 1.713547 6.327680 9.523568 4.980242 5.912156 18 C 2.541054 6.343759 8.777350 4.077289 5.328706 19 C 8.184603 11.570417 12.255072 7.983136 9.155790 20 C 3.980310 7.628429 9.477667 4.755231 6.038311 21 C 4.696554 8.719154 10.834361 6.079140 7.036147 22 C 6.070422 9.944957 11.632034 6.965865 7.945234 23 C 6.760362 10.211981 11.214442 6.769178 7.987790 24 C 6.292555 9.303421 9.909754 5.610714 7.123356 25 C 4.977691 7.983463 8.970631 4.472281 6.099604 26 C 5.258511 2.373360 3.623314 2.355568 3.015536 27 C 6.417900 3.622586 2.346308 2.645481 3.656407 28 C 7.587000 4.076726 1.341878 4.030657 4.674989 29 C 7.831498 3.615303 2.349865 4.943023 5.150459 30 C 6.916898 2.342546 3.606890 4.793845 4.714919 31 C 5.596671 1.353438 4.065411 3.682803 3.684835 32 H 7.980662 6.930658 6.830530 4.780090 3.122100 33 H 6.782821 3.431374 5.015729 4.275480 2.135545 34 H 4.110057 4.777578 5.736060 0.976365 3.217364 35 H 2.840965 2.283571 6.222893 3.354574 4.114861 36 H 2.448669 7.237665 10.603239 6.044148 6.836051 37 H 4.420603 8.729407 11.363478 6.582072 7.289948 38 H 6.768008 10.807959 12.681164 7.988260 8.796370 39 H 7.118212 9.743900 9.749182 5.797419 7.448665 40 H 4.920739 7.362494 7.959624 3.619910 5.597396 41 H 6.556613 4.511258 2.589683 2.246040 3.766725 42 H 8.865275 4.503374 2.593572 5.987101 6.119488 43 H 7.356770 2.554236 4.507039 5.763260 5.446312 44 H 4.151765 2.309877 6.139985 3.358440 2.072981 45 H 3.489198 3.837089 6.765937 2.724384 2.041279 46 H 4.206826 4.649769 5.473889 2.615515 5.169268 47 H 3.464305 4.389200 6.571546 3.936615 5.953736 48 H 4.608591 3.471787 4.877946 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416300 0.000000 9 N 9.162924 11.241677 7.628250 0.000000 10 C 1.320702 1.357182 5.717599 9.927934 0.000000 11 C 2.201903 1.320524 5.654943 11.322646 2.084632 12 C 2.428929 3.599160 3.369682 10.039892 3.467600 13 C 3.296754 4.404943 2.968397 10.008626 4.285966 14 C 4.602919 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920460 3.169830 10.357019 6.772325 16 C 4.697799 6.419059 1.303868 8.888698 5.968823 17 C 6.008225 8.025158 2.305287 7.756521 7.324428 18 C 5.221109 7.349929 1.377438 6.859215 6.524980 19 C 8.228254 10.366249 6.483145 1.162239 9.078699 20 C 5.608518 7.846399 2.461030 5.390397 6.827368 21 C 6.522727 8.777585 3.730523 4.829850 7.698366 22 C 7.247478 9.497761 4.874884 3.508083 8.313611 23 C 7.172029 9.376974 5.086127 2.591339 8.142561 24 C 6.347799 8.507695 4.248052 3.509883 7.318970 25 C 5.513725 7.703438 2.867343 4.832066 6.620234 26 C 4.032511 4.368326 4.425231 11.345271 4.659868 27 C 4.408322 4.469458 5.183496 11.515518 4.782681 28 C 5.496002 5.049857 6.532815 12.830089 5.634726 29 C 6.187651 5.515358 7.205975 13.918373 6.311897 30 C 5.926694 5.429370 6.685878 13.787723 6.218828 31 C 4.917767 4.876466 5.360281 12.567060 5.442892 32 H 2.099795 2.149816 6.334948 9.624532 1.081753 33 H 3.230629 2.148021 6.151668 12.269041 3.144841 34 H 3.229005 5.002065 1.921694 8.162670 4.361392 35 H 5.082053 6.130177 3.320910 10.942714 6.139865 36 H 6.876788 8.915202 3.348993 7.712111 8.177489 37 H 6.891938 9.104657 4.071565 5.633663 8.093806 38 H 8.079669 10.312193 5.833895 3.489092 9.114788 39 H 6.608005 8.650402 4.888183 3.492866 7.456572 40 H 5.101123 7.181680 2.519356 5.646940 6.183447 41 H 4.195556 4.527648 4.927260 10.708766 4.579661 42 H 7.135888 6.242015 8.279488 14.920581 7.138370 43 H 6.722905 6.104798 7.446189 14.699340 6.989608 44 H 3.256578 3.959817 4.084373 10.971960 4.115713 45 H 2.511939 4.184314 2.758646 9.215195 3.742742 46 H 5.628502 6.944568 2.986745 9.629668 6.651280 47 H 6.629794 7.911761 3.467925 10.535658 7.733246 48 H 6.080007 6.931680 4.176795 11.319273 6.978179 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542724 1.564091 0.000000 15 C 5.879777 3.914628 2.559266 1.532888 0.000000 16 C 5.442578 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782150 4.813014 3.912257 4.670204 18 C 6.661860 4.379516 4.266504 3.668016 4.343731 19 C 10.360917 8.962776 8.925026 8.915561 9.256359 20 C 7.374858 5.359812 5.279499 4.930516 5.474343 21 C 8.368718 6.405242 6.525913 6.142992 6.763848 22 C 9.246634 7.484588 7.592202 7.340617 7.878812 23 C 9.242903 7.673290 7.625204 7.538688 7.927447 24 C 8.352191 6.826710 6.592811 6.594154 6.866884 25 C 7.375560 5.627583 5.337021 5.232402 5.557437 26 C 3.298168 2.514032 1.523567 2.534569 2.995633 27 C 3.710401 3.580682 2.532166 3.620004 3.662515 28 C 4.375666 4.720968 3.806714 4.767384 4.656429 29 C 4.688526 5.079994 4.350247 5.121796 5.096048 30 C 4.363243 4.392023 3.848214 4.420224 4.637413 31 C 3.672800 3.108370 2.562050 3.123247 3.615749 32 H 3.129313 4.453988 5.212205 6.623387 7.622726 33 H 1.081194 2.858399 3.576239 4.862506 5.899885 34 H 4.366790 2.653891 1.922023 2.480059 3.073656 35 H 4.908385 2.738591 2.167765 1.093678 2.154428 36 H 8.123983 5.740238 5.872315 4.948580 5.669754 37 H 8.615861 6.560149 6.818605 6.309544 7.041517 38 H 10.087205 8.347734 8.555181 8.272377 8.857752 39 H 8.597747 7.282563 6.933642 7.070189 7.209464 40 H 6.820389 5.136502 4.617560 4.606841 4.785556 41 H 3.993800 3.820293 2.723204 3.860302 3.814275 42 H 5.520901 6.127854 5.434079 6.172878 6.060659 43 H 5.014863 5.072945 4.697425 5.095100 5.350762 44 H 2.726354 1.091399 2.187958 2.814948 4.224995 45 H 3.301553 1.091499 2.176595 2.730014 4.173126 46 H 6.055756 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708819 3.511356 2.171037 1.093014 48 H 5.861768 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290039 6.760419 27 C 4.869611 7.232941 6.550391 10.525405 7.367874 28 C 6.123987 8.525267 7.902970 11.860788 8.747642 29 C 6.573553 8.983444 8.548521 12.909424 9.544150 30 C 5.868158 8.211953 7.959615 12.727800 9.090934 31 C 4.526455 6.850060 6.606925 11.486446 7.762235 32 H 6.751982 7.919943 7.032506 8.868947 7.123451 33 H 5.723516 7.622179 7.212801 11.277778 8.073475 34 H 2.436187 4.184683 3.169493 7.100532 3.779846 35 H 2.118643 4.260395 4.329887 9.798369 5.699542 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738689 2.728249 4.582034 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887105 7.130761 6.272194 9.761653 6.903002 42 H 7.638114 10.050433 9.625273 13.927481 10.614802 43 H 6.513103 8.771917 8.661000 13.621288 9.867021 44 H 3.381924 5.137861 5.005706 9.878811 6.125886 45 H 2.550382 3.917349 3.530025 8.124256 4.475599 46 H 2.764064 4.794658 4.184803 8.566131 5.079883 47 H 2.689894 4.481078 4.392497 9.426418 5.577321 48 H 3.434239 5.704171 5.400074 10.234688 6.522224 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033769 9.075254 9.029446 7.920556 6.709405 27 C 8.700368 9.608567 9.363332 8.141107 7.055683 28 C 10.083181 10.991808 10.722634 9.478812 8.417623 29 C 10.843155 11.851446 11.708757 10.519756 9.377260 30 C 10.324442 11.432516 11.452547 10.358161 9.126904 31 C 8.970360 10.102089 10.183126 9.140831 7.877981 32 H 7.901992 8.349404 8.074894 7.306869 6.800030 33 H 9.095418 10.057618 10.110031 9.201426 8.145123 34 H 5.110572 6.003478 5.847814 4.729490 3.537608 35 H 6.800730 8.070150 8.398354 7.541224 6.166402 36 H 2.928708 4.249050 5.271933 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253181 9.046729 8.670191 7.395970 6.411852 42 H 11.920644 12.917982 12.746560 11.537078 10.416433 43 H 11.053942 12.214232 12.317440 11.269093 10.005228 44 H 7.092556 8.250071 8.560359 7.781436 6.545138 45 H 5.418960 6.519364 6.815947 6.094610 4.903518 46 H 6.435294 7.421502 7.300190 6.144111 4.914722 47 H 6.773068 7.928175 8.083029 7.119454 5.808728 48 H 7.826872 8.928792 8.928324 7.816195 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632349 5.619127 6.445070 7.211809 7.222873 33 H 3.133955 3.638456 4.047250 4.051565 3.593591 34 H 3.193906 3.608860 4.993663 5.875490 5.632472 35 H 2.760413 4.038208 4.995286 5.051055 4.097996 36 H 7.295014 8.309025 9.596138 10.023516 9.207203 37 H 8.337182 9.144808 10.514348 11.160468 10.517359 38 H 10.054495 10.633245 12.018594 12.848763 12.383751 39 H 8.143529 8.179321 9.463121 10.596750 10.577013 40 H 5.888142 6.118068 7.457754 8.466639 8.308292 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736129 3.983712 4.921162 4.976797 4.043480 45 H 3.459559 4.486997 5.711447 6.133493 5.428809 46 H 3.321165 3.652279 4.735100 5.441109 5.223926 47 H 4.005068 4.724221 5.637666 5.959450 5.405801 48 H 2.663181 3.187431 3.925586 4.235474 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483072 0.000000 33 H 3.099043 4.160671 0.000000 34 H 4.432177 4.992601 4.943486 0.000000 35 H 2.826888 7.117660 4.779481 3.483024 0.000000 36 H 7.847486 8.722841 8.547661 5.226741 5.203741 37 H 9.140218 8.363599 9.278202 5.640293 6.814236 38 H 11.037445 9.107734 10.902325 7.027930 8.939598 39 H 9.436737 7.355978 9.471094 5.015985 8.079454 40 H 7.118481 6.432094 7.550305 2.749106 5.623591 41 H 3.368667 5.273161 4.193622 3.168534 4.519164 42 H 3.389583 7.994739 4.818586 6.929465 6.058260 43 H 2.135477 8.013862 4.107961 6.553553 4.569805 44 H 2.800649 5.152355 2.688982 3.638211 2.564083 45 H 4.101929 4.590909 3.792124 2.551067 3.022432 46 H 4.247333 7.394407 6.229634 2.649469 3.061933 47 H 4.426934 8.580166 6.823555 3.884173 2.514479 48 H 3.065673 7.872794 5.720526 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306861 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300251 4.958166 4.303582 0.000000 40 H 4.761546 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808567 10.093133 7.332182 5.429187 42 H 11.086561 12.243681 13.920546 11.572744 9.485726 43 H 9.717751 11.163457 13.134131 11.540353 9.228544 44 H 6.028958 7.106442 9.059737 8.294957 6.099181 45 H 4.822907 5.523247 7.340157 6.664967 4.587912 46 H 5.806159 6.871095 8.446844 6.371398 4.035798 47 H 5.371785 6.958769 8.857351 7.538853 5.152527 48 H 6.700824 8.106802 9.918430 8.081798 5.696712 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469433 5.976523 4.522268 0.000000 45 H 4.562971 7.192363 6.079100 1.773114 0.000000 46 H 3.491170 6.396891 6.059443 4.762528 4.399947 47 H 4.892506 6.874095 5.986098 4.910843 4.820453 48 H 3.549986 5.132956 4.547085 4.414829 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9919406180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2599 2525. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3112 1482. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000023 -0.000000298 -0.000000349 2 9 0.000000186 0.000000368 0.000000341 3 9 0.000000406 0.000001056 0.000000300 4 8 0.000000135 0.000000137 0.000000099 5 7 -0.000000026 0.000000176 0.000000532 6 7 -0.000000089 -0.000000051 0.000000572 7 7 -0.000000069 0.000000207 0.000000870 8 7 -0.000000074 -0.000000174 -0.000000265 9 7 -0.000000386 -0.000001116 -0.000000530 10 6 -0.000000123 0.000000059 0.000000877 11 6 -0.000000019 0.000000201 0.000000734 12 6 -0.000000024 -0.000000027 0.000000292 13 6 0.000000080 0.000000187 0.000000084 14 6 0.000000147 0.000000163 -0.000000176 15 6 0.000000185 0.000000327 -0.000000412 16 6 0.000000005 -0.000000089 -0.000000274 17 6 -0.000000162 -0.000000529 -0.000000406 18 6 -0.000000147 -0.000000497 -0.000000336 19 6 -0.000000399 -0.000000891 -0.000000556 20 6 -0.000000169 -0.000000581 -0.000000415 21 6 -0.000000265 -0.000000879 -0.000000406 22 6 -0.000000269 -0.000001010 -0.000000501 23 6 -0.000000274 -0.000000883 -0.000000466 24 6 -0.000000197 -0.000000594 -0.000000334 25 6 -0.000000107 -0.000000458 -0.000000358 26 6 0.000000046 0.000000536 0.000000158 27 6 0.000000281 0.000000672 0.000000166 28 6 0.000000308 0.000000918 0.000000300 29 6 0.000000371 0.000000983 0.000000334 30 6 0.000000308 0.000000806 0.000000333 31 6 0.000000215 0.000000550 0.000000287 32 1 -0.000000138 0.000000002 0.000000901 33 1 0.000000051 0.000000369 0.000000776 34 1 -0.000000038 0.000000085 -0.000000013 35 1 0.000000087 0.000000226 -0.000000141 36 1 -0.000000236 -0.000000726 -0.000000496 37 1 -0.000000352 -0.000000966 -0.000000417 38 1 -0.000000427 -0.000001193 -0.000000504 39 1 -0.000000157 -0.000000480 -0.000000428 40 1 -0.000000048 -0.000000269 -0.000000376 41 1 0.000000214 0.000000627 0.000000139 42 1 0.000000421 0.000001173 0.000000431 43 1 0.000000300 0.000000866 0.000000397 44 1 -0.000000071 0.000000122 0.000000320 45 1 -0.000000112 -0.000000174 0.000000232 46 1 0.000000197 0.000000307 -0.000000434 47 1 0.000000193 0.000000260 -0.000000560 48 1 0.000000265 0.000000502 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001193 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000051 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -1.14D-11 DEPred=-4.39D-12 R= 2.59D+00 Trust test= 2.59D+00 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.99855514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.400147D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963368 7.974703 6.690766 2 9 0 -2.005714 10.809883 2.800683 3 9 0 2.376882 9.376343 -0.045207 4 8 0 1.082206 8.429161 4.468249 5 7 0 1.113723 11.197469 5.094415 6 7 0 2.110723 10.925714 5.960579 7 7 0 2.709674 12.600570 4.564304 8 7 0 -0.487482 7.381430 6.489833 9 7 0 3.762020 4.214148 11.976204 10 6 0 3.041266 11.791822 5.602532 11 6 0 1.488463 12.192837 4.270736 12 6 0 -0.111226 10.433399 5.111892 13 6 0 -0.056025 9.193830 4.178893 14 6 0 -1.351083 8.339121 4.375556 15 6 0 -1.359634 7.114139 3.454094 16 6 0 -1.472869 7.892057 5.805475 17 6 0 -2.183142 7.278352 8.048185 18 6 0 -0.863336 7.033943 7.768631 19 6 0 2.979134 4.695357 11.264638 20 6 0 0.124100 6.441115 8.680368 21 6 0 -0.114190 6.366089 10.060065 22 6 0 0.815953 5.792527 10.910348 23 6 0 2.015208 5.286082 10.390443 24 6 0 2.268735 5.363315 9.014989 25 6 0 1.329044 5.936210 8.173049 26 6 0 0.063085 9.648903 2.729763 27 6 0 1.179772 9.297355 1.971189 28 6 0 1.290967 9.730390 0.659121 29 6 0 0.322970 10.513898 0.051129 30 6 0 -0.795763 10.871918 0.795765 31 6 0 -0.904815 10.438422 2.106541 32 1 0 3.992234 11.845001 6.115388 33 1 0 0.847753 12.585378 3.493315 34 1 0 0.913500 7.994721 5.326205 35 1 0 -2.211897 8.970714 4.138447 36 1 0 -2.733198 7.070689 8.954780 37 1 0 -1.027597 6.774982 10.479591 38 1 0 0.624863 5.741239 11.976801 39 1 0 3.197444 4.972043 8.613621 40 1 0 1.520220 5.990332 7.107176 41 1 0 1.956275 8.687229 2.415416 42 1 0 0.444778 10.833865 -0.977530 43 1 0 -1.585668 11.482745 0.372732 44 1 0 -0.939446 11.086314 4.830991 45 1 0 -0.257533 10.108597 6.143622 46 1 0 -0.475111 6.499510 3.636294 47 1 0 -2.250840 6.507578 3.634414 48 1 0 -1.360414 7.421569 2.405476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907963 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638187 4.240738 4.790055 0.000000 5 N 5.436656 3.891313 5.597124 2.838417 0.000000 6 N 5.915068 5.190704 6.208128 3.085072 1.348369 7 N 7.622590 5.343388 5.635067 4.478675 2.190152 8 N 2.553890 5.260147 7.408847 2.765586 4.367288 9 N 9.343900 12.687027 13.156032 9.017601 10.155750 10 C 7.197936 5.855474 6.178423 4.053641 2.080111 11 C 6.593027 4.035206 5.229655 3.790688 1.345227 12 C 4.083227 3.012061 5.822690 2.419819 1.443817 13 C 4.030933 2.883119 4.878050 1.401433 2.494206 14 C 2.844724 3.002238 5.875092 2.436718 3.842159 15 C 3.713297 3.808266 5.596805 2.953028 5.047944 16 C 1.735557 4.222133 7.159201 2.933438 4.256972 17 C 1.713547 6.327675 9.523570 4.980241 5.912153 18 C 2.541054 6.343757 8.777353 4.077289 5.328709 19 C 8.184604 11.570422 12.255078 7.983141 9.155811 20 C 3.980310 7.628430 9.477671 4.755233 6.038320 21 C 4.696555 8.719162 10.834371 6.079147 7.036169 22 C 6.070422 9.944965 11.632043 6.965872 7.945259 23 C 6.760363 10.211985 11.214448 6.769181 7.987808 24 C 6.292556 9.303419 9.909755 5.610713 7.123363 25 C 4.977691 7.983459 8.970630 4.472278 6.099606 26 C 5.258508 2.373359 3.623314 2.355570 3.015540 27 C 6.417899 3.622585 2.346308 2.645485 3.656411 28 C 7.586998 4.076726 1.341878 4.030661 4.674995 29 C 7.831494 3.615303 2.349865 4.943027 5.150466 30 C 6.916893 2.342547 3.606890 4.793847 4.714925 31 C 5.596666 1.353438 4.065411 3.682804 3.684840 32 H 7.980643 6.930665 6.830561 4.780093 3.122100 33 H 6.782821 3.431384 5.015703 4.275465 2.135545 34 H 4.110052 4.777574 5.736065 0.976366 3.217361 35 H 2.840965 2.283564 6.222892 3.354573 4.114859 36 H 2.448668 7.237659 10.603241 6.044147 6.836046 37 H 4.420604 8.729420 11.363491 6.582083 7.289977 38 H 6.768008 10.807971 12.681176 7.988269 8.796401 39 H 7.118212 9.743895 9.749179 5.797414 7.448667 40 H 4.920740 7.362484 7.959618 3.619900 5.597385 41 H 6.556615 4.511258 2.589683 2.246045 3.766727 42 H 8.865271 4.503374 2.593572 5.987105 6.119495 43 H 7.356763 2.554237 4.507039 5.763261 5.446318 44 H 4.151764 2.309869 6.139979 3.358440 2.072981 45 H 3.489185 3.837080 6.765940 2.724386 2.041279 46 H 4.206829 4.649764 5.473891 2.615518 5.169268 47 H 3.464309 4.389194 6.571547 3.936617 5.953735 48 H 4.608593 3.471782 4.877947 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162949 11.241697 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927956 0.000000 11 C 2.201903 1.320524 5.654944 11.322667 2.084632 12 C 2.428929 3.599160 3.369689 10.039915 3.467600 13 C 3.296759 4.404941 2.968400 10.008635 4.285969 14 C 4.602919 5.889424 2.476519 10.046346 5.720083 15 C 5.731836 6.920459 3.169827 10.357009 6.772328 16 C 4.697793 6.419054 1.303868 8.888699 5.968816 17 C 6.008213 8.025152 2.305287 7.756522 7.324416 18 C 5.221107 7.349928 1.377439 6.859216 6.524976 19 C 8.228276 10.366266 6.483145 1.162239 9.078718 20 C 5.608524 7.846403 2.461030 5.390397 6.827371 21 C 6.522744 8.777604 3.730525 4.829850 7.698381 22 C 7.247499 9.497784 4.874885 3.508082 8.313632 23 C 7.172047 9.376988 5.086128 2.591339 8.142575 24 C 6.347808 8.507695 4.248050 3.509883 7.318973 25 C 5.513727 7.703432 2.867341 4.832066 6.620230 26 C 4.032522 4.368330 4.425233 11.345279 4.659879 27 C 4.408339 4.469460 5.183499 11.515525 4.782696 28 C 5.496022 5.049863 6.532817 12.830097 5.634746 29 C 6.187669 5.515370 7.205976 13.918380 6.311918 30 C 5.926707 5.429384 6.685878 13.787730 6.218845 31 C 4.917777 4.876476 5.360281 12.567067 5.442905 32 H 2.099795 2.149816 6.334945 9.624555 1.081753 33 H 3.230629 2.148021 6.151670 12.269060 3.144841 34 H 3.229008 5.002058 1.921694 8.162676 4.361391 35 H 5.082050 6.130176 3.320911 10.942717 6.139863 36 H 6.876774 8.915195 3.348994 7.712113 8.177475 37 H 6.891959 9.104685 4.071569 5.633662 8.093827 38 H 8.079696 10.312224 5.833897 3.489092 9.114816 39 H 6.608010 8.650394 4.888180 3.492866 7.456570 40 H 5.101115 7.181660 2.519352 5.646940 6.183431 41 H 4.195574 4.527644 4.927264 10.708773 4.579674 42 H 7.135906 6.242029 8.279489 14.920588 7.138393 43 H 6.722917 6.104815 7.446188 14.699347 6.989625 44 H 3.256576 3.959819 4.084384 10.971987 4.115712 45 H 2.511936 4.184315 2.758655 9.215224 3.742740 46 H 5.628509 6.944565 2.986741 9.629655 6.651283 47 H 6.629796 7.911759 3.467919 10.535642 7.733247 48 H 6.080015 6.931681 4.176793 11.319263 6.978186 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559267 1.532888 0.000000 16 C 5.442575 2.965392 2.519490 1.503118 2.479308 17 C 7.204302 4.782152 4.813014 3.912257 4.670203 18 C 6.661863 4.379524 4.266507 3.668016 4.343728 19 C 10.360935 8.962797 8.925034 8.915562 9.256349 20 C 7.374866 5.359825 5.279504 4.930517 5.474337 21 C 8.368740 6.405266 6.525924 6.142995 6.763842 22 C 9.246658 7.484614 7.592213 7.340619 7.878804 23 C 9.242918 7.673310 7.625212 7.538688 7.927438 24 C 8.352193 6.826721 6.592813 6.594152 6.866876 25 C 7.375557 5.627589 5.337020 5.232400 5.557431 26 C 3.298166 2.514032 1.523566 2.534568 2.995632 27 C 3.710394 3.580682 2.532167 3.620004 3.662517 28 C 4.375661 4.720967 3.806715 4.767384 4.656429 29 C 4.688528 5.079992 4.350247 5.121794 5.096046 30 C 4.363249 4.392020 3.848213 4.420221 4.637410 31 C 3.672805 3.108367 2.562049 3.123244 3.615745 32 H 3.129314 4.453988 5.212209 6.623387 7.622731 33 H 1.081194 2.858399 3.576231 4.862503 5.899878 34 H 4.366782 2.653892 1.922022 2.480057 3.073656 35 H 4.908385 2.738587 2.167764 1.093678 2.154428 36 H 8.123982 5.740239 5.872315 4.948580 5.669753 37 H 8.615892 6.560179 6.818620 6.309550 7.041511 38 H 10.087238 8.347764 8.555196 8.272380 8.857743 39 H 8.597741 7.282569 6.933641 7.070185 7.209456 40 H 6.820372 5.136498 4.617553 4.606836 4.785552 41 H 3.993788 3.820294 2.723205 3.860304 3.814278 42 H 5.520904 6.127852 5.434079 6.172876 6.060657 43 H 5.014872 5.072942 4.697424 5.095096 5.350757 44 H 2.726357 1.091399 2.187957 2.814949 4.224994 45 H 3.301555 1.091499 2.176594 2.730010 4.173124 46 H 6.055750 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708817 3.511356 2.171037 1.093014 48 H 5.861766 4.237485 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860785 6.241046 5.752083 10.290046 6.760423 27 C 4.869612 7.232942 6.550394 10.525412 7.367879 28 C 6.123987 8.525267 7.902973 11.860795 8.747645 29 C 6.573551 8.983443 8.548522 12.909431 9.544153 30 C 5.868155 8.211951 7.959615 12.727806 9.090936 31 C 4.526452 6.850058 6.606925 11.486453 7.762237 32 H 6.751975 7.919928 7.032499 8.868966 7.123451 33 H 5.723516 7.622184 7.212807 11.277795 8.073484 34 H 2.436184 4.184680 3.169492 7.100537 3.779847 35 H 2.118643 4.260395 4.329889 9.798371 5.699544 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826333 2.738686 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881283 4.631996 2.674342 3.407062 40 H 3.777507 4.032293 2.684770 4.592372 2.151113 41 H 4.887108 7.130764 6.272198 9.761660 6.903007 42 H 7.638112 10.050431 9.625274 13.927488 10.614804 43 H 6.513099 8.771913 8.661000 13.621294 9.867023 44 H 3.381928 5.137868 5.005719 9.878836 6.125904 45 H 2.550379 3.917348 3.530035 8.124283 4.475617 46 H 2.764064 4.794658 4.184799 8.566120 5.079876 47 H 2.689893 4.481077 4.392491 9.426403 5.577312 48 H 3.434239 5.704170 5.400072 10.234680 6.522219 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033779 9.075264 9.029452 7.920556 6.709403 27 C 8.700378 9.608577 9.363338 8.141107 7.055682 28 C 10.083190 10.991817 10.722640 9.478813 8.417622 29 C 10.843164 11.851456 11.708763 10.519756 9.377259 30 C 10.324451 11.432525 11.452553 10.358161 9.126902 31 C 8.970369 10.102099 10.183131 9.140830 7.877979 32 H 7.902004 8.349421 8.074908 7.306872 6.800026 33 H 9.095443 10.057644 10.110046 9.201427 8.145120 34 H 5.110578 6.003484 5.847818 4.729490 3.537606 35 H 6.800735 8.070154 8.398356 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253191 9.046739 8.670197 7.395971 6.411852 42 H 11.920653 12.917991 12.746566 11.537078 10.416431 43 H 11.053950 12.214242 12.317445 11.269092 10.005225 44 H 7.092586 8.250102 8.560383 7.781450 6.545148 45 H 5.418988 6.519395 6.815973 6.094627 4.903530 46 H 6.435285 7.421491 7.300179 6.144102 4.914715 47 H 6.773055 7.928160 8.083015 7.119443 5.808720 48 H 7.826867 8.928785 8.928316 7.816188 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632363 5.619148 6.445097 7.211836 7.222894 33 H 3.133944 3.638434 4.047228 4.051552 3.593588 34 H 3.193906 3.608864 4.993667 5.875492 5.632472 35 H 2.760411 4.038208 4.995285 5.051052 4.097991 36 H 7.295013 8.309027 9.596138 10.023514 9.207199 37 H 8.337196 9.144822 10.514362 11.160481 10.517373 38 H 10.054509 10.633258 12.018606 12.848776 12.383764 39 H 8.143526 8.179318 9.463117 10.596746 10.577009 40 H 5.888134 6.118061 7.457747 8.466631 8.308283 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736125 3.983708 4.921156 4.976789 4.043472 45 H 3.459559 4.486999 5.711448 6.133491 5.428805 46 H 3.321164 3.652281 4.735100 5.441107 5.223923 47 H 4.005067 4.724222 5.637666 5.959448 5.405797 48 H 2.663180 3.187433 3.925587 4.235472 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483087 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432176 4.992602 4.943475 0.000000 35 H 2.826883 7.117659 4.779482 3.483022 0.000000 36 H 7.847482 8.722822 8.547666 5.226738 5.203740 37 H 9.140232 8.363615 9.278238 5.640302 6.814244 38 H 11.037458 9.107758 10.902360 7.027938 8.939604 39 H 9.436733 7.355978 9.471085 5.015983 8.079451 40 H 7.118472 6.432079 7.550287 2.749098 5.623587 41 H 3.368667 5.273181 4.193596 3.168539 4.519165 42 H 3.389583 7.994769 4.818573 6.929468 6.058256 43 H 2.135477 8.013883 4.107965 6.553552 4.569799 44 H 2.800642 5.152354 2.688987 3.638213 2.564081 45 H 4.101924 4.590906 3.792127 2.551070 3.022423 46 H 4.247330 7.394413 6.229623 2.649471 3.061933 47 H 4.426930 8.580168 6.823550 3.884172 2.514479 48 H 3.065670 7.872804 5.720518 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306852 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300255 4.958166 4.303582 0.000000 40 H 4.761552 4.298864 4.957516 2.473736 0.000000 41 H 8.207779 8.808581 10.093146 7.332179 5.429181 42 H 11.086559 12.243694 13.920559 11.572740 9.485718 43 H 9.717747 11.163470 13.134144 11.540349 9.228535 44 H 6.028965 7.106478 9.059773 8.294966 6.099180 45 H 4.822904 5.523279 7.340192 6.664980 4.587913 46 H 5.806160 6.871087 8.446832 6.371389 4.035793 47 H 5.371783 6.958755 8.857334 7.538844 5.152524 48 H 6.700823 8.106799 9.918422 8.081790 5.696708 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469430 5.976515 4.522260 0.000000 45 H 4.562976 7.192361 6.079094 1.773114 0.000000 46 H 3.491174 6.396890 6.059439 4.762528 4.399947 47 H 4.892510 6.874092 5.986093 4.910842 4.820449 48 H 3.549989 5.132953 4.547080 4.414827 4.733941 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916199601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000028 0.000003 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3139 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2776 383. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000153 -0.000000333 -0.000000359 2 9 0.000000071 0.000000480 0.000000132 3 9 0.000000382 0.000001065 0.000000324 4 8 0.000000002 0.000000284 -0.000000015 5 7 -0.000000033 -0.000000016 0.000000564 6 7 -0.000000162 -0.000000009 0.000000553 7 7 -0.000000019 0.000000292 0.000000954 8 7 -0.000000039 -0.000000249 -0.000000272 9 7 -0.000000366 -0.000001057 -0.000000521 10 6 -0.000000080 -0.000000005 0.000000745 11 6 -0.000000043 0.000000275 0.000000802 12 6 -0.000000011 0.000000157 0.000000342 13 6 0.000000076 0.000000258 0.000000093 14 6 0.000000016 0.000000147 -0.000000145 15 6 0.000000202 0.000000307 -0.000000357 16 6 0.000000007 -0.000000150 -0.000000229 17 6 -0.000000159 -0.000000570 -0.000000430 18 6 -0.000000102 -0.000000399 -0.000000412 19 6 -0.000000230 -0.000001109 -0.000000400 20 6 -0.000000215 -0.000000604 -0.000000366 21 6 -0.000000316 -0.000000818 -0.000000463 22 6 -0.000000431 -0.000000940 -0.000000403 23 6 -0.000000317 -0.000000800 -0.000000471 24 6 -0.000000160 -0.000000588 -0.000000562 25 6 -0.000000164 -0.000000477 -0.000000437 26 6 0.000000313 0.000000446 0.000000218 27 6 0.000000189 0.000000649 0.000000261 28 6 0.000000371 0.000000877 0.000000281 29 6 0.000000336 0.000000991 0.000000391 30 6 0.000000260 0.000000834 0.000000357 31 6 0.000000228 0.000000584 0.000000209 32 1 -0.000000135 -0.000000033 0.000000866 33 1 0.000000024 0.000000375 0.000000781 34 1 0.000000104 -0.000000012 -0.000000107 35 1 0.000000091 0.000000097 -0.000000077 36 1 -0.000000214 -0.000000719 -0.000000492 37 1 -0.000000313 -0.000000938 -0.000000428 38 1 -0.000000407 -0.000001167 -0.000000459 39 1 -0.000000116 -0.000000509 -0.000000426 40 1 -0.000000061 -0.000000259 -0.000000362 41 1 0.000000240 0.000000571 0.000000166 42 1 0.000000430 0.000001179 0.000000422 43 1 0.000000306 0.000000881 0.000000388 44 1 0.000000025 0.000000024 0.000000427 45 1 -0.000000078 -0.000000095 0.000000247 46 1 0.000000192 0.000000311 -0.000000428 47 1 0.000000199 0.000000257 -0.000000570 48 1 0.000000261 0.000000514 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001179 RMS 0.000000451 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 0.000000058 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= 2.55D-11 DEPred=-7.40D-12 R=-3.44D+00 Trust test=-3.44D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-5.14804080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-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 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 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2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87116 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 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3.14116 D85 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 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 0.000016 0.000004 NO Predicted change in Energy=-9.006076D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963377 7.974680 6.690756 2 9 0 -2.005711 10.809893 2.800687 3 9 0 2.376884 9.376348 -0.045202 4 8 0 1.082201 8.429150 4.468243 5 7 0 1.113725 11.197458 5.094420 6 7 0 2.110736 10.925691 5.960567 7 7 0 2.709669 12.600567 4.564309 8 7 0 -0.487487 7.381423 6.489828 9 7 0 3.762030 4.214184 11.976212 10 6 0 3.041275 11.791804 5.602520 11 6 0 1.488455 12.192839 4.270750 12 6 0 -0.111223 10.433388 5.111900 13 6 0 -0.056028 9.193824 4.178893 14 6 0 -1.351088 8.339116 4.375553 15 6 0 -1.359640 7.114139 3.454085 16 6 0 -1.472875 7.892045 5.805469 17 6 0 -2.183149 7.278332 8.048176 18 6 0 -0.863341 7.033934 7.768625 19 6 0 2.979140 4.695384 11.264644 20 6 0 0.124098 6.441114 8.680364 21 6 0 -0.114186 6.366108 10.060063 22 6 0 0.815960 5.792554 10.910350 23 6 0 2.015210 5.286099 10.390445 24 6 0 2.268732 5.363313 9.014989 25 6 0 1.329038 5.936200 8.173046 26 6 0 0.063084 9.648904 2.729766 27 6 0 1.179771 9.297356 1.971191 28 6 0 1.290970 9.730396 0.659126 29 6 0 0.322977 10.513911 0.051137 30 6 0 -0.795756 10.871933 0.795772 31 6 0 -0.904812 10.438430 2.106546 32 1 0 3.992250 11.844974 6.115364 33 1 0 0.847735 12.585391 3.493344 34 1 0 0.913497 7.994707 5.326198 35 1 0 -2.211901 8.970711 4.138446 36 1 0 -2.733205 7.070664 8.954770 37 1 0 -1.027589 6.775010 10.479589 38 1 0 0.624876 5.741281 11.976805 39 1 0 3.197438 4.972033 8.613622 40 1 0 1.520209 5.990308 7.107171 41 1 0 1.956270 8.687224 2.415417 42 1 0 0.444788 10.833883 -0.977521 43 1 0 -1.585657 11.482765 0.372741 44 1 0 -0.939445 11.086304 4.831009 45 1 0 -0.257524 10.108580 6.143629 46 1 0 -0.475118 6.499508 3.636283 47 1 0 -2.250846 6.507578 3.634401 48 1 0 -1.360418 7.421573 2.405468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907973 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638190 4.240740 4.790049 0.000000 5 N 5.436668 3.891311 5.597118 2.838419 0.000000 6 N 5.915088 5.190702 6.208104 3.085065 1.348369 7 N 7.622602 5.343378 5.635062 4.478683 2.190152 8 N 2.553891 5.260150 7.408844 2.765585 4.367284 9 N 9.343900 12.687020 13.156024 9.017595 10.155723 10 C 7.197954 5.855467 6.178399 4.053640 2.080111 11 C 6.593034 4.035197 5.229662 3.790699 1.345227 12 C 4.083236 3.012067 5.822689 2.419819 1.443817 13 C 4.030936 2.883122 4.878049 1.401433 2.494205 14 C 2.844725 3.002244 5.875091 2.436718 3.842161 15 C 3.713293 3.808272 5.596804 2.953025 5.047944 16 C 1.735557 4.222140 7.159200 2.933439 4.256976 17 C 1.713547 6.327681 9.523568 4.980242 5.912157 18 C 2.541054 6.343760 8.777349 4.077289 5.328705 19 C 8.184603 11.570416 12.255071 7.983136 9.155786 20 C 3.980310 7.628429 9.477666 4.755230 6.038309 21 C 4.696554 8.719154 10.834361 6.079140 7.036145 22 C 6.070422 9.944956 11.632033 6.965864 7.945231 23 C 6.760362 10.211980 11.214441 6.769177 7.987786 24 C 6.292555 9.303421 9.909753 5.610714 7.123352 25 C 4.977691 7.983463 8.970630 4.472281 6.099601 26 C 5.258511 2.373360 3.623314 2.355568 3.015535 27 C 6.417900 3.622586 2.346308 2.645480 3.656406 28 C 7.587000 4.076727 1.341878 4.030657 4.674988 29 C 7.831498 3.615303 2.349865 4.943023 5.150459 30 C 6.916899 2.342546 3.606890 4.793845 4.714919 31 C 5.596672 1.353438 4.065411 3.682803 3.684835 32 H 7.980664 6.930658 6.830527 4.780089 3.122100 33 H 6.782822 3.431373 5.015731 4.275481 2.135545 34 H 4.110058 4.777579 5.736059 0.976365 3.217364 35 H 2.840966 2.283572 6.222893 3.354574 4.114861 36 H 2.448669 7.237667 10.603239 6.044148 6.836052 37 H 4.420603 8.729406 11.363477 6.582072 7.289947 38 H 6.768008 10.807958 12.681163 7.988259 8.796367 39 H 7.118212 9.743900 9.749181 5.797418 7.448661 40 H 4.920739 7.362494 7.959624 3.619910 5.597393 41 H 6.556613 4.511258 2.589683 2.246039 3.766724 42 H 8.865276 4.503374 2.593573 5.987101 6.119487 43 H 7.356772 2.554236 4.507039 5.763260 5.446312 44 H 4.151767 2.309878 6.139985 3.358440 2.072981 45 H 3.489200 3.837091 6.765937 2.724383 2.041279 46 H 4.206825 4.649770 5.473889 2.615515 5.169268 47 H 3.464304 4.389201 6.571545 3.936615 5.953736 48 H 4.608590 3.471788 4.877946 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416299 0.000000 9 N 9.162919 11.241672 7.628250 0.000000 10 C 1.320702 1.357182 5.717599 9.927928 0.000000 11 C 2.201903 1.320524 5.654942 11.322642 2.084632 12 C 2.428929 3.599160 3.369681 10.039888 3.467600 13 C 3.296754 4.404943 2.968396 10.008625 4.285965 14 C 4.602919 5.889426 2.476519 10.046346 5.720084 15 C 5.731831 6.920460 3.169831 10.357021 6.772325 16 C 4.697800 6.419059 1.303868 8.888699 5.968823 17 C 6.008226 8.025159 2.305287 7.756521 7.324429 18 C 5.221109 7.349928 1.377438 6.859215 6.524980 19 C 8.228249 10.366245 6.483145 1.162239 9.078694 20 C 5.608516 7.846397 2.461030 5.390397 6.827366 21 C 6.522725 8.777583 3.730523 4.829850 7.698364 22 C 7.247475 9.497758 4.874883 3.508083 8.313608 23 C 7.172025 9.376971 5.086127 2.591339 8.142557 24 C 6.347795 8.507692 4.248052 3.509883 7.318966 25 C 5.513722 7.703435 2.867343 4.832066 6.620231 26 C 4.032510 4.368326 4.425231 11.345270 4.659867 27 C 4.408320 4.469458 5.183495 11.515517 4.782679 28 C 5.496000 5.049856 6.532815 12.830088 5.634724 29 C 6.187650 5.515356 7.205975 13.918372 6.311895 30 C 5.926693 5.429369 6.685878 13.787722 6.218826 31 C 4.917767 4.876465 5.360281 12.567059 5.442891 32 H 2.099795 2.149816 6.334947 9.624526 1.081753 33 H 3.230629 2.148021 6.151668 12.269037 3.144841 34 H 3.229004 5.002065 1.921694 8.162670 4.361392 35 H 5.082053 6.130177 3.320910 10.942714 6.139865 36 H 6.876790 8.915203 3.348993 7.712111 8.177491 37 H 6.891937 9.104655 4.071564 5.633663 8.093805 38 H 8.079666 10.312190 5.833895 3.489092 9.114785 39 H 6.607999 8.650398 4.888183 3.492866 7.456567 40 H 5.101120 7.181678 2.519356 5.646940 6.183444 41 H 4.195554 4.527648 4.927260 10.708765 4.579659 42 H 7.135886 6.242013 8.279488 14.920580 7.138368 43 H 6.722904 6.104797 7.446189 14.699339 6.989606 44 H 3.256578 3.959817 4.084371 10.971956 4.115713 45 H 2.511939 4.184314 2.758644 9.215190 3.742742 46 H 5.628502 6.944568 2.986746 9.629670 6.651279 47 H 6.629794 7.911761 3.467926 10.535661 7.733246 48 H 6.080006 6.931680 4.176796 11.319274 6.978178 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542725 1.564092 0.000000 15 C 5.879777 3.914628 2.559266 1.532888 0.000000 16 C 5.442578 2.965393 2.519490 1.503118 2.479308 17 C 7.204304 4.782151 4.813014 3.912257 4.670204 18 C 6.661860 4.379515 4.266504 3.668016 4.343731 19 C 10.360913 8.962772 8.925025 8.915562 9.256361 20 C 7.374856 5.359810 5.279498 4.930516 5.474344 21 C 8.368716 6.405240 6.525912 6.142992 6.763849 22 C 9.246631 7.484586 7.592201 7.340616 7.878814 23 C 9.242899 7.673287 7.625203 7.538688 7.927448 24 C 8.352188 6.826708 6.592810 6.594154 6.866886 25 C 7.375558 5.627580 5.337020 5.232403 5.557438 26 C 3.298168 2.514032 1.523567 2.534569 2.995633 27 C 3.710401 3.580682 2.532166 3.620003 3.662515 28 C 4.375666 4.720968 3.806714 4.767385 4.656429 29 C 4.688526 5.079994 4.350247 5.121797 5.096048 30 C 4.363242 4.392023 3.848214 4.420224 4.637414 31 C 3.672799 3.108370 2.562050 3.123247 3.615750 32 H 3.129313 4.453988 5.212204 6.623387 7.622725 33 H 1.081194 2.858399 3.576239 4.862506 5.899885 34 H 4.366790 2.653891 1.922023 2.480059 3.073656 35 H 4.908385 2.738592 2.167765 1.093678 2.154428 36 H 8.123984 5.740239 5.872315 4.948580 5.669754 37 H 8.615859 6.560147 6.818604 6.309543 7.041518 38 H 10.087202 8.347731 8.555180 8.272377 8.857753 39 H 8.597743 7.282560 6.933641 7.070189 7.209466 40 H 6.820387 5.136500 4.617559 4.606841 4.785558 41 H 3.993801 3.820293 2.723203 3.860302 3.814274 42 H 5.520901 6.127854 5.434079 6.172879 6.060659 43 H 5.014862 5.072945 4.697425 5.095100 5.350762 44 H 2.726354 1.091399 2.187958 2.814948 4.224995 45 H 3.301553 1.091499 2.176595 2.730015 4.173127 46 H 6.055756 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708819 3.511356 2.171037 1.093014 48 H 5.861768 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941788 3.762217 2.451889 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290038 6.760419 27 C 4.869611 7.232941 6.550391 10.525404 7.367874 28 C 6.123986 8.525267 7.902970 11.860787 8.747641 29 C 6.573553 8.983445 8.548521 12.909423 9.544150 30 C 5.868158 8.211954 7.959615 12.727799 9.090934 31 C 4.526456 6.850061 6.606925 11.486445 7.762234 32 H 6.751983 7.919945 7.032506 8.868941 7.123449 33 H 5.723516 7.622180 7.212800 11.277775 8.073473 34 H 2.436188 4.184683 3.169493 7.100531 3.779846 35 H 2.118643 4.260395 4.329887 9.798369 5.699542 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826328 2.738689 2.728249 4.582034 2.162193 38 H 6.863798 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592373 2.151113 41 H 4.887105 7.130760 6.272193 9.761652 6.903001 42 H 7.638114 10.050433 9.625273 13.927480 10.614801 43 H 6.513103 8.771918 8.661001 13.621287 9.867021 44 H 3.381924 5.137861 5.005705 9.878807 6.125884 45 H 2.550383 3.917350 3.530024 8.124252 4.475597 46 H 2.764064 4.794658 4.184804 8.566134 5.079885 47 H 2.689894 4.481078 4.392497 9.426421 5.577323 48 H 3.434239 5.704171 5.400075 10.234690 6.522225 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788677 2.410461 1.385673 0.000000 26 C 8.033769 9.075253 9.029445 7.920555 6.709404 27 C 8.700367 9.608566 9.363331 8.141106 7.055682 28 C 10.083180 10.991807 10.722634 9.478812 8.417622 29 C 10.843154 11.851445 11.708756 10.519756 9.377260 30 C 10.324441 11.432515 11.452546 10.358161 9.126904 31 C 8.970359 10.102088 10.183125 9.140830 7.877981 32 H 7.901990 8.349401 8.074890 7.306864 6.800027 33 H 9.095415 10.057615 10.110028 9.201424 8.145121 34 H 5.110572 6.003477 5.847814 4.729489 3.537607 35 H 6.800730 8.070149 8.398353 7.541224 6.166402 36 H 2.928708 4.249050 5.271933 5.285645 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147212 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253180 9.046729 8.670190 7.395969 6.411851 42 H 11.920643 12.917981 12.746560 11.537077 10.416432 43 H 11.053941 12.214232 12.317439 11.269092 10.005228 44 H 7.092553 8.250068 8.560356 7.781433 6.545135 45 H 5.418957 6.519361 6.815943 6.094606 4.903515 46 H 6.435295 7.421504 7.300192 6.144113 4.914724 47 H 6.773070 7.928177 8.083031 7.119456 5.808730 48 H 7.826873 8.928793 8.928325 7.816197 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632348 5.619125 6.445067 7.211806 7.222871 33 H 3.133956 3.638457 4.047251 4.051566 3.593591 34 H 3.193906 3.608860 4.993662 5.875490 5.632472 35 H 2.760413 4.038209 4.995287 5.051056 4.097997 36 H 7.295014 8.309025 9.596138 10.023516 9.207203 37 H 8.337181 9.144807 10.514348 11.160467 10.517358 38 H 10.054494 10.633244 12.018592 12.848762 12.383750 39 H 8.143529 8.179320 9.463120 10.596749 10.577012 40 H 5.888142 6.118068 7.457754 8.466639 8.308292 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736129 3.983713 4.921163 4.976798 4.043481 45 H 3.459560 4.486997 5.711447 6.133493 5.428810 46 H 3.321165 3.652279 4.735099 5.441109 5.223927 47 H 4.005068 4.724221 5.637666 5.959451 5.405802 48 H 2.663181 3.187431 3.925586 4.235475 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483071 0.000000 33 H 3.099043 4.160671 0.000000 34 H 4.432177 4.992601 4.943487 0.000000 35 H 2.826888 7.117660 4.779481 3.483024 0.000000 36 H 7.847486 8.722844 8.547661 5.226741 5.203741 37 H 9.140217 8.363598 9.278199 5.640293 6.814235 38 H 11.037444 9.107731 10.902321 7.027930 8.939597 39 H 9.436736 7.355973 9.471091 5.015984 8.079454 40 H 7.118481 6.432090 7.550304 2.749105 5.623592 41 H 3.368667 5.273159 4.193624 3.168533 4.519164 42 H 3.389583 7.994736 4.818586 6.929465 6.058261 43 H 2.135477 8.013860 4.107960 6.553553 4.569806 44 H 2.800650 5.152355 2.688981 3.638211 2.564083 45 H 4.101930 4.590909 3.792124 2.551067 3.022433 46 H 4.247334 7.394406 6.229634 2.649469 3.061933 47 H 4.426934 8.580165 6.823556 3.884173 2.514479 48 H 3.065674 7.872793 5.720527 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306861 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300251 4.958166 4.303582 0.000000 40 H 4.761546 4.298864 4.957516 2.473737 0.000000 41 H 8.207775 8.808566 10.093132 7.332181 5.429186 42 H 11.086562 12.243680 13.920545 11.572743 9.485726 43 H 9.717752 11.163456 13.134130 11.540353 9.228544 44 H 6.028958 7.106439 9.059733 8.294954 6.099179 45 H 4.822908 5.523245 7.340154 6.664963 4.587909 46 H 5.806159 6.871096 8.446846 6.371401 4.035800 47 H 5.371784 6.958770 8.857353 7.538856 5.152530 48 H 6.700824 8.106803 9.918431 8.081800 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469433 5.976524 4.522270 0.000000 45 H 4.562970 7.192363 6.079101 1.773114 0.000000 46 H 3.491169 6.396891 6.059443 4.762528 4.399947 47 H 4.892505 6.874095 5.986099 4.910843 4.820454 48 H 3.549985 5.132956 4.547085 4.414830 4.733945 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9920061676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000031 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2415 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3152 1479. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000012 -0.000000301 -0.000000349 2 9 0.000000255 0.000000335 0.000000339 3 9 0.000000430 0.000001048 0.000000279 4 8 0.000000145 0.000000083 0.000000125 5 7 -0.000000059 0.000000192 0.000000548 6 7 -0.000000049 -0.000000064 0.000000560 7 7 -0.000000037 0.000000186 0.000000901 8 7 -0.000000084 -0.000000144 -0.000000294 9 7 -0.000000410 -0.000001112 -0.000000551 10 6 -0.000000121 0.000000092 0.000000864 11 6 -0.000000022 0.000000207 0.000000718 12 6 -0.000000069 -0.000000065 0.000000269 13 6 0.000000090 0.000000205 0.000000084 14 6 0.000000173 0.000000162 -0.000000173 15 6 0.000000190 0.000000321 -0.000000417 16 6 0.000000026 -0.000000086 -0.000000273 17 6 -0.000000183 -0.000000510 -0.000000390 18 6 -0.000000156 -0.000000523 -0.000000313 19 6 -0.000000359 -0.000000899 -0.000000522 20 6 -0.000000153 -0.000000588 -0.000000410 21 6 -0.000000266 -0.000000879 -0.000000403 22 6 -0.000000266 -0.000001006 -0.000000513 23 6 -0.000000289 -0.000000879 -0.000000474 24 6 -0.000000203 -0.000000592 -0.000000329 25 6 -0.000000110 -0.000000451 -0.000000359 26 6 0.000000042 0.000000540 0.000000117 27 6 0.000000281 0.000000676 0.000000162 28 6 0.000000285 0.000000913 0.000000346 29 6 0.000000383 0.000000985 0.000000304 30 6 0.000000305 0.000000804 0.000000341 31 6 0.000000143 0.000000560 0.000000367 32 1 -0.000000154 0.000000001 0.000000895 33 1 0.000000045 0.000000381 0.000000775 34 1 -0.000000051 0.000000115 -0.000000018 35 1 0.000000082 0.000000251 -0.000000156 36 1 -0.000000235 -0.000000732 -0.000000502 37 1 -0.000000349 -0.000000966 -0.000000415 38 1 -0.000000422 -0.000001189 -0.000000502 39 1 -0.000000155 -0.000000488 -0.000000430 40 1 -0.000000049 -0.000000281 -0.000000379 41 1 0.000000207 0.000000637 0.000000128 42 1 0.000000423 0.000001177 0.000000426 43 1 0.000000298 0.000000870 0.000000394 44 1 -0.000000061 0.000000129 0.000000306 45 1 -0.000000123 -0.000000188 0.000000241 46 1 0.000000192 0.000000312 -0.000000435 47 1 0.000000190 0.000000261 -0.000000558 48 1 0.000000266 0.000000502 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001189 RMS 0.000000452 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 0.000000063 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 3.64D-12 DEPred=-9.01D-12 R=-4.04D-01 Trust test=-4.04D-01 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-5.34872314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87116 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 -0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 -0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11769 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 -0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00001 -0.00001 -1.57247 D15 2.56493 -0.00000 0.00000 -0.00001 -0.00001 2.56492 D16 0.52385 -0.00000 0.00000 -0.00001 -0.00001 0.52384 D17 1.52624 -0.00000 0.00000 -0.00001 -0.00001 1.52623 D18 -0.61956 -0.00000 0.00000 -0.00001 -0.00001 -0.61957 D19 -2.66063 -0.00000 0.00000 -0.00001 -0.00001 -2.66064 D20 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 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0.00751 D84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 -0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 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0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 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 0.000013 0.000004 NO Predicted change in Energy=-6.904481D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963369 7.974698 6.690763 2 9 0 -2.005713 10.809884 2.800686 3 9 0 2.376880 9.376346 -0.045209 4 8 0 1.082206 8.429159 4.468247 5 7 0 1.113724 11.197467 5.094416 6 7 0 2.110726 10.925709 5.960576 7 7 0 2.709672 12.600571 4.564306 8 7 0 -0.487482 7.381429 6.489832 9 7 0 3.762020 4.214153 11.976207 10 6 0 3.041268 11.791820 5.602530 11 6 0 1.488461 12.192839 4.270739 12 6 0 -0.111225 10.433396 5.111893 13 6 0 -0.056024 9.193829 4.178892 14 6 0 -1.351083 8.339119 4.375555 15 6 0 -1.359633 7.114138 3.454092 16 6 0 -1.472868 7.892054 5.805473 17 6 0 -2.183143 7.278348 8.048183 18 6 0 -0.863337 7.033942 7.768630 19 6 0 2.979133 4.695361 11.264641 20 6 0 0.124100 6.441115 8.680367 21 6 0 -0.114189 6.366095 10.060065 22 6 0 0.815954 5.792534 10.910349 23 6 0 2.015207 5.286085 10.390444 24 6 0 2.268733 5.363312 9.014990 25 6 0 1.329042 5.936206 8.173049 26 6 0 0.063085 9.648903 2.729763 27 6 0 1.179772 9.297356 1.971187 28 6 0 1.290966 9.730392 0.659121 29 6 0 0.322969 10.513901 0.051130 30 6 0 -0.795763 10.871921 0.795767 31 6 0 -0.904815 10.438423 2.106543 32 1 0 3.992237 11.844997 6.115384 33 1 0 0.847749 12.585382 3.493322 34 1 0 0.913501 7.994719 5.326204 35 1 0 -2.211896 8.970713 4.138446 36 1 0 -2.733199 7.070684 8.954777 37 1 0 -1.027594 6.774992 10.479591 38 1 0 0.624866 5.741251 11.976803 39 1 0 3.197441 4.972036 8.613622 40 1 0 1.520217 5.990323 7.107175 41 1 0 1.956275 8.687229 2.415414 42 1 0 0.444777 10.833870 -0.977529 43 1 0 -1.585668 11.482749 0.372736 44 1 0 -0.939445 11.086311 4.830993 45 1 0 -0.257531 10.108593 6.143622 46 1 0 -0.475111 6.499509 3.636292 47 1 0 -2.250839 6.507577 3.634411 48 1 0 -1.360413 7.421569 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907961 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240738 4.790056 0.000000 5 N 5.436658 3.891311 5.597124 2.838417 0.000000 6 N 5.915071 5.190702 6.208125 3.085071 1.348369 7 N 7.622592 5.343385 5.635069 4.478677 2.190152 8 N 2.553890 5.260145 7.408848 2.765586 4.367287 9 N 9.343900 12.687025 13.156036 9.017601 10.155747 10 C 7.197939 5.855471 6.178421 4.053641 2.080111 11 C 6.593027 4.035204 5.229658 3.790691 1.345227 12 C 4.083228 3.012060 5.822690 2.419819 1.443817 13 C 4.030933 2.883118 4.878050 1.401433 2.494206 14 C 2.844724 3.002238 5.875092 2.436718 3.842159 15 C 3.713296 3.808267 5.596805 2.953027 5.047944 16 C 1.735557 4.222132 7.159202 2.933438 4.256973 17 C 1.713547 6.327673 9.523570 4.980241 5.912154 18 C 2.541054 6.343755 8.777354 4.077290 5.328708 19 C 8.184604 11.570420 12.255082 7.983141 9.155808 20 C 3.980310 7.628427 9.477673 4.755233 6.038319 21 C 4.696554 8.719157 10.834371 6.079146 7.036163 22 C 6.070422 9.944961 11.632044 6.965871 7.945253 23 C 6.760362 10.211982 11.214451 6.769182 7.987805 24 C 6.292555 9.303419 9.909760 5.610715 7.123364 25 C 4.977691 7.983458 8.970635 4.472281 6.099608 26 C 5.258508 2.373359 3.623314 2.355570 3.015539 27 C 6.417899 3.622585 2.346308 2.645486 3.656411 28 C 7.586998 4.076726 1.341879 4.030662 4.674994 29 C 7.831493 3.615303 2.349865 4.943027 5.150465 30 C 6.916892 2.342547 3.606890 4.793847 4.714923 31 C 5.596665 1.353438 4.065411 3.682804 3.684838 32 H 7.980647 6.930663 6.830558 4.780093 3.122100 33 H 6.782820 3.431382 5.015711 4.275470 2.135545 34 H 4.110053 4.777573 5.736066 0.976366 3.217361 35 H 2.840965 2.283563 6.222891 3.354573 4.114859 36 H 2.448669 7.237658 10.603242 6.044147 6.836047 37 H 4.420604 8.729413 11.363490 6.582080 7.289969 38 H 6.768008 10.807965 12.681177 7.988267 8.796393 39 H 7.118212 9.743896 9.749186 5.797418 7.448670 40 H 4.920740 7.362486 7.959625 3.619905 5.597391 41 H 6.556615 4.511258 2.589683 2.246046 3.766728 42 H 8.865270 4.503374 2.593573 5.987105 6.119494 43 H 7.356762 2.554237 4.507039 5.763261 5.446316 44 H 4.151764 2.309867 6.139979 3.358440 2.072981 45 H 3.489187 3.837079 6.765940 2.724386 2.041279 46 H 4.206829 4.649765 5.473892 2.615518 5.169268 47 H 3.464308 4.389194 6.571547 3.936617 5.953736 48 H 4.608593 3.471784 4.877946 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162946 11.241696 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927954 0.000000 11 C 2.201903 1.320524 5.654944 11.322664 2.084632 12 C 2.428929 3.599160 3.369687 10.039911 3.467600 13 C 3.296758 4.404942 2.968399 10.008634 4.285968 14 C 4.602918 5.889425 2.476519 10.046346 5.720083 15 C 5.731835 6.920460 3.169828 10.357012 6.772328 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008215 8.025153 2.305287 7.756522 7.324419 18 C 5.221107 7.349928 1.377439 6.859216 6.524977 19 C 8.228273 10.366264 6.483146 1.162239 9.078716 20 C 5.608523 7.846403 2.461030 5.390397 6.827371 21 C 6.522740 8.777599 3.730524 4.829850 7.698377 22 C 7.247494 9.497778 4.874885 3.508083 8.313627 23 C 7.172044 9.376986 5.086128 2.591339 8.142574 24 C 6.347809 8.507698 4.248051 3.509883 7.318976 25 C 5.513729 7.703436 2.867341 4.832066 6.620234 26 C 4.032520 4.368331 4.425233 11.345279 4.659877 27 C 4.408336 4.469461 5.183499 11.515527 4.782694 28 C 5.496019 5.049864 6.532818 12.830099 5.634744 29 C 6.187666 5.515369 7.205976 13.918382 6.311914 30 C 5.926704 5.429382 6.685877 13.787730 6.218842 31 C 4.917774 4.876474 5.360281 12.567066 5.442902 32 H 2.099795 2.149816 6.334946 9.624553 1.081753 33 H 3.230629 2.148021 6.151670 12.269058 3.144841 34 H 3.229006 5.002059 1.921694 8.162676 4.361390 35 H 5.082050 6.130176 3.320911 10.942716 6.139863 36 H 6.876777 8.915196 3.348994 7.712112 8.177478 37 H 6.891952 9.104676 4.071567 5.633663 8.093820 38 H 8.079689 10.312216 5.833896 3.489092 9.114809 39 H 6.608013 8.650401 4.888181 3.492866 7.456576 40 H 5.101121 7.181669 2.519354 5.646940 6.183439 41 H 4.195572 4.527647 4.927266 10.708776 4.579673 42 H 7.135903 6.242028 8.279489 14.920590 7.138390 43 H 6.722914 6.104812 7.446187 14.699347 6.989621 44 H 3.256577 3.959818 4.084381 10.971983 4.115712 45 H 2.511937 4.184315 2.758653 9.215219 3.742741 46 H 5.628508 6.944567 2.986742 9.629658 6.651283 47 H 6.629795 7.911760 3.467921 10.535646 7.733247 48 H 6.080013 6.931682 4.176793 11.319266 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788021 2.542722 1.564091 0.000000 15 C 5.879775 3.914627 2.559266 1.532888 0.000000 16 C 5.442575 2.965391 2.519490 1.503118 2.479308 17 C 7.204302 4.782151 4.813014 3.912257 4.670203 18 C 6.661862 4.379522 4.266507 3.668016 4.343728 19 C 10.360933 8.962794 8.925034 8.915562 9.256352 20 C 7.374865 5.359823 5.279503 4.930517 5.474338 21 C 8.368735 6.405260 6.525922 6.142995 6.763843 22 C 9.246653 7.484608 7.592211 7.340618 7.878806 23 C 9.242916 7.673307 7.625211 7.538688 7.927440 24 C 8.352196 6.826721 6.592814 6.594153 6.866878 25 C 7.375560 5.627590 5.337022 5.232401 5.557432 26 C 3.298168 2.514031 1.523566 2.534568 2.995632 27 C 3.710397 3.580683 2.532167 3.620004 3.662517 28 C 4.375664 4.720967 3.806715 4.767384 4.656429 29 C 4.688528 5.079992 4.350247 5.121794 5.096046 30 C 4.363248 4.392020 3.848213 4.420220 4.637410 31 C 3.672804 3.108366 2.562049 3.123243 3.615746 32 H 3.129313 4.453988 5.212208 6.623386 7.622730 33 H 1.081194 2.858399 3.576234 4.862504 5.899880 34 H 4.366783 2.653891 1.922022 2.480057 3.073657 35 H 4.908384 2.738588 2.167764 1.093678 2.154428 36 H 8.123982 5.740239 5.872315 4.948580 5.669753 37 H 8.615883 6.560171 6.818616 6.309548 7.041513 38 H 10.087230 8.347757 8.555192 8.272379 8.857745 39 H 8.597746 7.282571 6.933643 7.070186 7.209458 40 H 6.820380 5.136502 4.617556 4.606838 4.785553 41 H 3.993793 3.820295 2.723205 3.860304 3.814278 42 H 5.520904 6.127852 5.434079 6.172876 6.060657 43 H 5.014870 5.072941 4.697424 5.095095 5.350758 44 H 2.726356 1.091399 2.187957 2.814948 4.224994 45 H 3.301554 1.091499 2.176594 2.730010 4.173124 46 H 6.055753 4.217260 2.780181 2.167488 1.092404 47 H 6.834433 4.708817 3.511356 2.171037 1.093014 48 H 5.861767 4.237485 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860785 6.241046 5.752083 10.290046 6.760423 27 C 4.869612 7.232943 6.550395 10.525414 7.367880 28 C 6.123987 8.525268 7.902973 11.860797 8.747647 29 C 6.573551 8.983443 8.548522 12.909432 9.544154 30 C 5.868154 8.211950 7.959615 12.727806 9.090936 31 C 4.526452 6.850057 6.606924 11.486452 7.762236 32 H 6.751976 7.919931 7.032501 8.868964 7.123452 33 H 5.723516 7.622183 7.212805 11.277793 8.073483 34 H 2.436185 4.184681 3.169493 7.100537 3.779848 35 H 2.118643 4.260395 4.329888 9.798371 5.699544 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887108 7.130765 6.272200 9.761663 6.903009 42 H 7.638112 10.050431 9.625274 13.927489 10.614805 43 H 6.513098 8.771912 8.660998 13.621293 9.867022 44 H 3.381927 5.137866 5.005717 9.878832 6.125900 45 H 2.550379 3.917348 3.530033 8.124279 4.475613 46 H 2.764064 4.794658 4.184800 8.566122 5.079878 47 H 2.689893 4.481077 4.392492 9.426407 5.577314 48 H 3.434239 5.704170 5.400072 10.234682 6.522220 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033777 9.075262 9.029452 7.920558 6.709406 27 C 8.700377 9.608577 9.363340 8.141111 7.055685 28 C 10.083189 10.991817 10.722642 9.478817 8.417625 29 C 10.843162 11.851454 11.708764 10.519760 9.377262 30 C 10.324448 11.432523 11.452552 10.358163 9.126903 31 C 8.970366 10.102096 10.183130 9.140831 7.877980 32 H 7.902000 8.349417 8.074907 7.306875 6.800030 33 H 9.095437 10.057638 10.110044 9.201430 8.145123 34 H 5.110577 6.003483 5.847819 4.729492 3.537608 35 H 6.800734 8.070153 8.398356 7.541224 6.166401 36 H 2.928706 4.249049 5.271935 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253191 9.046740 8.670200 7.395975 6.411857 42 H 11.920651 12.917990 12.746567 11.537081 10.416434 43 H 11.053947 12.214238 12.317444 11.269093 10.005226 44 H 7.092579 8.250095 8.560379 7.781449 6.545147 45 H 5.418981 6.519388 6.815968 6.094625 4.903529 46 H 6.435287 7.421494 7.300182 6.144104 4.914716 47 H 6.773058 7.928164 8.083018 7.119445 5.808721 48 H 7.826868 8.928787 8.928318 7.816190 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632361 5.619145 6.445093 7.211831 7.222890 33 H 3.133948 3.638440 4.047234 4.051556 3.593589 34 H 3.193906 3.608864 4.993667 5.875493 5.632472 35 H 2.760411 4.038207 4.995284 5.051051 4.097990 36 H 7.295013 8.309027 9.596138 10.023514 9.207198 37 H 8.337193 9.144819 10.514359 11.160477 10.517368 38 H 10.054506 10.633256 12.018605 12.848774 12.383761 39 H 8.143529 8.179323 9.463123 10.596751 10.577012 40 H 5.888139 6.118067 7.457753 8.466636 8.308287 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736125 3.983708 4.921156 4.976789 4.043471 45 H 3.459558 4.486999 5.711448 6.133491 5.428805 46 H 3.321164 3.652281 4.735101 5.441109 5.223925 47 H 4.005067 4.724222 5.637666 5.959448 5.405797 48 H 2.663180 3.187432 3.925586 4.235472 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483084 0.000000 33 H 3.099043 4.160671 0.000000 34 H 4.432176 4.992601 4.943478 0.000000 35 H 2.826882 7.117658 4.779482 3.483022 0.000000 36 H 7.847481 8.722827 8.547665 5.226739 5.203741 37 H 9.140227 8.363609 9.278228 5.640300 6.814242 38 H 11.037454 9.107752 10.902351 7.027936 8.939602 39 H 9.436736 7.355983 9.471091 5.015986 8.079453 40 H 7.118476 6.432087 7.550295 2.749102 5.623589 41 H 3.368667 5.273179 4.193604 3.168540 4.519165 42 H 3.389583 7.994764 4.818577 6.929468 6.058255 43 H 2.135477 8.013878 4.107965 6.553552 4.569798 44 H 2.800641 5.152354 2.688985 3.638212 2.564080 45 H 4.101924 4.590907 3.792126 2.551069 3.022424 46 H 4.247331 7.394412 6.229627 2.649471 3.061933 47 H 4.426930 8.580167 6.823552 3.884173 2.514479 48 H 3.065671 7.872802 5.720521 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306855 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761550 4.298864 4.957516 2.473737 0.000000 41 H 8.207780 8.808580 10.093146 7.332185 5.429187 42 H 11.086559 12.243691 13.920557 11.572745 9.485724 43 H 9.717745 11.163465 13.134140 11.540352 9.228539 44 H 6.028964 7.106469 9.059764 8.294967 6.099183 45 H 4.822905 5.523271 7.340184 6.664979 4.587916 46 H 5.806159 6.871089 8.446835 6.371391 4.035794 47 H 5.371783 6.958759 8.857338 7.538845 5.152524 48 H 6.700823 8.106800 9.918424 8.081792 5.696709 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976514 4.522259 0.000000 45 H 4.562976 7.192361 6.079094 1.773114 0.000000 46 H 3.491174 6.396891 6.059440 4.762528 4.399947 47 H 4.892509 6.874092 5.986093 4.910842 4.820449 48 H 3.549988 5.132954 4.547081 4.414827 4.733941 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307194 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916584166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000025 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2413 2236. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000176 -0.000000340 -0.000000339 2 9 -0.000000040 0.000000528 0.000000153 3 9 0.000000327 0.000001080 0.000000371 4 8 0.000000034 0.000000320 -0.000000086 5 7 -0.000000044 0.000000007 0.000000548 6 7 -0.000000145 -0.000000052 0.000000594 7 7 -0.000000085 0.000000247 0.000000936 8 7 0.000000018 -0.000000312 -0.000000176 9 7 -0.000000300 -0.000001091 -0.000000462 10 6 -0.000000093 0.000000036 0.000000738 11 6 0.000000027 0.000000304 0.000000779 12 6 0.000000034 0.000000171 0.000000372 13 6 0.000000059 0.000000240 0.000000142 14 6 0.000000007 0.000000115 -0.000000176 15 6 0.000000187 0.000000315 -0.000000349 16 6 -0.000000051 -0.000000129 -0.000000229 17 6 -0.000000094 -0.000000568 -0.000000450 18 6 -0.000000122 -0.000000380 -0.000000433 19 6 -0.000000463 -0.000000975 -0.000000609 20 6 -0.000000228 -0.000000590 -0.000000403 21 6 -0.000000301 -0.000000826 -0.000000452 22 6 -0.000000343 -0.000000985 -0.000000429 23 6 -0.000000221 -0.000000856 -0.000000413 24 6 -0.000000168 -0.000000600 -0.000000446 25 6 -0.000000156 -0.000000482 -0.000000411 26 6 0.000000300 0.000000430 0.000000300 27 6 0.000000260 0.000000626 0.000000204 28 6 0.000000356 0.000000925 0.000000176 29 6 0.000000315 0.000000969 0.000000475 30 6 0.000000319 0.000000816 0.000000315 31 6 0.000000273 0.000000630 0.000000033 32 1 -0.000000135 -0.000000035 0.000000876 33 1 0.000000025 0.000000365 0.000000783 34 1 0.000000085 -0.000000039 -0.000000065 35 1 0.000000086 0.000000096 -0.000000066 36 1 -0.000000215 -0.000000711 -0.000000509 37 1 -0.000000320 -0.000000944 -0.000000427 38 1 -0.000000420 -0.000001166 -0.000000484 39 1 -0.000000143 -0.000000488 -0.000000430 40 1 -0.000000056 -0.000000252 -0.000000364 41 1 0.000000259 0.000000552 0.000000199 42 1 0.000000424 0.000001167 0.000000457 43 1 0.000000320 0.000000866 0.000000402 44 1 0.000000011 0.000000034 0.000000429 45 1 -0.000000078 -0.000000104 0.000000259 46 1 0.000000210 0.000000305 -0.000000421 47 1 0.000000199 0.000000261 -0.000000568 48 1 0.000000261 0.000000521 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001167 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000559 RMS 0.000000071 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= -3.14D-11 DEPred=-6.90D-12 R= 4.54D+00 Trust test= 4.54D+00 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-6.22514003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.831389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963377 7.974681 6.690758 2 9 0 -2.005712 10.809893 2.800685 3 9 0 2.376885 9.376346 -0.045201 4 8 0 1.082200 8.429151 4.468244 5 7 0 1.113725 11.197459 5.094419 6 7 0 2.110735 10.925692 5.960567 7 7 0 2.709669 12.600567 4.564307 8 7 0 -0.487487 7.381424 6.489829 9 7 0 3.762030 4.214182 11.976210 10 6 0 3.041275 11.791805 5.602520 11 6 0 1.488455 12.192838 4.270748 12 6 0 -0.111223 10.433389 5.111900 13 6 0 -0.056029 9.193825 4.178894 14 6 0 -1.351089 8.339117 4.375553 15 6 0 -1.359641 7.114139 3.454086 16 6 0 -1.472875 7.892047 5.805470 17 6 0 -2.183149 7.278333 8.048177 18 6 0 -0.863341 7.033934 7.768626 19 6 0 2.979140 4.695382 11.264642 20 6 0 0.124098 6.441114 8.680365 21 6 0 -0.114187 6.366104 10.060063 22 6 0 0.815959 5.792550 10.910349 23 6 0 2.015211 5.286098 10.390444 24 6 0 2.268733 5.363316 9.014988 25 6 0 1.329039 5.936203 8.173046 26 6 0 0.063084 9.648905 2.729766 27 6 0 1.179771 9.297355 1.971192 28 6 0 1.290970 9.730395 0.659127 29 6 0 0.322978 10.513910 0.051137 30 6 0 -0.795755 10.871931 0.795771 31 6 0 -0.904812 10.438430 2.106545 32 1 0 3.992250 11.844976 6.115364 33 1 0 0.847736 12.585389 3.493341 34 1 0 0.913496 7.994707 5.326199 35 1 0 -2.211902 8.970712 4.138447 36 1 0 -2.733204 7.070665 8.954771 37 1 0 -1.027591 6.775003 10.479589 38 1 0 0.624873 5.741274 11.976804 39 1 0 3.197441 4.972039 8.613622 40 1 0 1.520211 5.990314 7.107172 41 1 0 1.956270 8.687224 2.415419 42 1 0 0.444790 10.833881 -0.977521 43 1 0 -1.585656 11.482763 0.372740 44 1 0 -0.939445 11.086305 4.831009 45 1 0 -0.257524 10.108581 6.143629 46 1 0 -0.475118 6.499508 3.636284 47 1 0 -2.250847 6.507579 3.634402 48 1 0 -1.360420 7.421574 2.405469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907975 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638190 4.240741 4.790049 0.000000 5 N 5.436668 3.891312 5.597117 2.838419 0.000000 6 N 5.915088 5.190703 6.208104 3.085066 1.348369 7 N 7.622602 5.343378 5.635060 4.478682 2.190152 8 N 2.553891 5.260151 7.408843 2.765584 4.367284 9 N 9.343900 12.687021 13.156021 9.017595 10.155724 10 C 7.197954 5.855468 6.178398 4.053640 2.080111 11 C 6.593035 4.035198 5.229661 3.790698 1.345227 12 C 4.083236 3.012069 5.822689 2.419819 1.443817 13 C 4.030936 2.883123 4.878048 1.401433 2.494205 14 C 2.844725 3.002245 5.875092 2.436718 3.842161 15 C 3.713293 3.808272 5.596804 2.953025 5.047944 16 C 1.735557 4.222141 7.159200 2.933439 4.256976 17 C 1.713547 6.327683 9.523567 4.980242 5.912158 18 C 2.541054 6.343761 8.777348 4.077289 5.328706 19 C 8.184603 11.570417 12.255068 7.983135 9.155786 20 C 3.980310 7.628431 9.477665 4.755230 6.038310 21 C 4.696554 8.719157 10.834360 6.079141 7.036148 22 C 6.070422 9.944959 11.632032 6.965865 7.945234 23 C 6.760362 10.211982 11.214438 6.769177 7.987787 24 C 6.292555 9.303421 9.909750 5.610712 7.123351 25 C 4.977691 7.983463 8.970627 4.472279 6.099600 26 C 5.258512 2.373360 3.623314 2.355568 3.015535 27 C 6.417900 3.622586 2.346308 2.645480 3.656406 28 C 7.587000 4.076727 1.341878 4.030656 4.674988 29 C 7.831499 3.615303 2.349865 4.943023 5.150459 30 C 6.916901 2.342546 3.606890 4.793845 4.714919 31 C 5.596674 1.353438 4.065411 3.682803 3.684835 32 H 7.980664 6.930659 6.830526 4.780089 3.122100 33 H 6.782823 3.431373 5.015729 4.275480 2.135545 34 H 4.110057 4.777580 5.736059 0.976366 3.217364 35 H 2.840966 2.283573 6.222894 3.354574 4.114861 36 H 2.448669 7.237669 10.603239 6.044148 6.836052 37 H 4.420603 8.729411 11.363478 6.582074 7.289952 38 H 6.768008 10.807961 12.681163 7.988260 8.796371 39 H 7.118212 9.743899 9.749177 5.797415 7.448658 40 H 4.920739 7.362493 7.959619 3.619906 5.597389 41 H 6.556612 4.511259 2.589683 2.246038 3.766724 42 H 8.865276 4.503374 2.593572 5.987100 6.119487 43 H 7.356773 2.554236 4.507039 5.763260 5.446312 44 H 4.151767 2.309880 6.139986 3.358440 2.072981 45 H 3.489201 3.837092 6.765936 2.724383 2.041279 46 H 4.206825 4.649770 5.473888 2.615515 5.169267 47 H 3.464303 4.389201 6.571545 3.936615 5.953736 48 H 4.608590 3.471787 4.877946 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416299 0.000000 9 N 9.162920 11.241673 7.628250 0.000000 10 C 1.320702 1.357182 5.717599 9.927930 0.000000 11 C 2.201903 1.320524 5.654942 11.322643 2.084632 12 C 2.428929 3.599160 3.369681 10.039889 3.467600 13 C 3.296754 4.404942 2.968396 10.008624 4.285966 14 C 4.602920 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920460 3.169831 10.357020 6.772325 16 C 4.697800 6.419059 1.303868 8.888698 5.968824 17 C 6.008227 8.025160 2.305287 7.756521 7.324430 18 C 5.221110 7.349929 1.377438 6.859215 6.524981 19 C 8.228250 10.366246 6.483145 1.162239 9.078695 20 C 5.608518 7.846398 2.461029 5.390397 6.827367 21 C 6.522729 8.777587 3.730523 4.829850 7.698368 22 C 7.247478 9.497762 4.874884 3.508082 8.313612 23 C 7.172026 9.376972 5.086127 2.591339 8.142558 24 C 6.347793 8.507690 4.248051 3.509883 7.318964 25 C 5.513721 7.703433 2.867342 4.832066 6.620229 26 C 4.032510 4.368325 4.425231 11.345269 4.659867 27 C 4.408320 4.469456 5.183495 11.515515 4.782679 28 C 5.496000 5.049854 6.532814 12.830086 5.634724 29 C 6.187650 5.515355 7.205975 13.918370 6.311895 30 C 5.926693 5.429368 6.685878 13.787721 6.218826 31 C 4.917767 4.876464 5.360282 12.567059 5.442891 32 H 2.099795 2.149816 6.334948 9.624527 1.081753 33 H 3.230629 2.148021 6.151668 12.269038 3.144841 34 H 3.229005 5.002065 1.921694 8.162669 4.361393 35 H 5.082053 6.130177 3.320910 10.942714 6.139865 36 H 6.876790 8.915204 3.348993 7.712112 8.177491 37 H 6.891942 9.104662 4.071565 5.633663 8.093811 38 H 8.079671 10.312196 5.833895 3.489092 9.114791 39 H 6.607996 8.650394 4.888182 3.492866 7.456563 40 H 5.101116 7.181672 2.519356 5.646940 6.183439 41 H 4.195554 4.527646 4.927259 10.708763 4.579658 42 H 7.135886 6.242012 8.279488 14.920578 7.138368 43 H 6.722905 6.104797 7.446190 14.699339 6.989607 44 H 3.256578 3.959817 4.084372 10.971957 4.115713 45 H 2.511938 4.184314 2.758645 9.215191 3.742742 46 H 5.628502 6.944567 2.986746 9.629669 6.651279 47 H 6.629794 7.911760 3.467925 10.535660 7.733246 48 H 6.080007 6.931679 4.176796 11.319273 6.978178 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374603 1.552438 0.000000 14 C 4.788023 2.542725 1.564092 0.000000 15 C 5.879776 3.914628 2.559266 1.532888 0.000000 16 C 5.442578 2.965393 2.519490 1.503118 2.479308 17 C 7.204305 4.782152 4.813014 3.912257 4.670203 18 C 6.661860 4.379516 4.266504 3.668016 4.343731 19 C 10.360914 8.962773 8.925025 8.915561 9.256360 20 C 7.374857 5.359811 5.279498 4.930516 5.474343 21 C 8.368719 6.405242 6.525913 6.142993 6.763849 22 C 9.246634 7.484588 7.592202 7.340617 7.878813 23 C 9.242900 7.673288 7.625203 7.538688 7.927448 24 C 8.352187 6.826707 6.592809 6.594153 6.866885 25 C 7.375556 5.627579 5.337019 5.232402 5.557438 26 C 3.298167 2.514033 1.523567 2.534570 2.995633 27 C 3.710400 3.580682 2.532166 3.620004 3.662515 28 C 4.375664 4.720968 3.806714 4.767385 4.656429 29 C 4.688525 5.079994 4.350247 5.121797 5.096048 30 C 4.363242 4.392024 3.848214 4.420225 4.637414 31 C 3.672799 3.108371 2.562051 3.123248 3.615749 32 H 3.129313 4.453988 5.212204 6.623387 7.622726 33 H 1.081194 2.858398 3.576238 4.862505 5.899884 34 H 4.366790 2.653891 1.922023 2.480059 3.073656 35 H 4.908385 2.738592 2.167765 1.093678 2.154428 36 H 8.123985 5.740240 5.872315 4.948580 5.669753 37 H 8.615865 6.560152 6.818606 6.309544 7.041517 38 H 10.087207 8.347735 8.555182 8.272377 8.857752 39 H 8.597740 7.282558 6.933639 7.070188 7.209466 40 H 6.820382 5.136497 4.617557 4.606840 4.785558 41 H 3.993799 3.820292 2.723203 3.860302 3.814274 42 H 5.520900 6.127854 5.434079 6.172879 6.060659 43 H 5.014862 5.072946 4.697426 5.095101 5.350762 44 H 2.726354 1.091399 2.187958 2.814948 4.224995 45 H 3.301553 1.091499 2.176595 2.730015 4.173127 46 H 6.055755 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708819 3.511356 2.171037 1.093014 48 H 5.861768 4.237487 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752081 10.290038 6.760419 27 C 4.869611 7.232940 6.550390 10.525402 7.367873 28 C 6.123987 8.525267 7.902970 11.860785 8.747640 29 C 6.573553 8.983445 8.548521 12.909422 9.544150 30 C 5.868159 8.211955 7.959616 12.727799 9.090934 31 C 4.526457 6.850062 6.606926 11.486445 7.762235 32 H 6.751983 7.919946 7.032507 8.868943 7.123451 33 H 5.723516 7.622180 7.212801 11.277775 8.073474 34 H 2.436187 4.184683 3.169493 7.100531 3.779845 35 H 2.118643 4.260395 4.329887 9.798369 5.699542 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738689 2.728249 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777510 4.032290 2.684769 4.592372 2.151113 41 H 4.887104 7.130759 6.272192 9.761650 6.903000 42 H 7.638114 10.050433 9.625273 13.927478 10.614801 43 H 6.513104 8.771920 8.661002 13.621287 9.867022 44 H 3.381924 5.137861 5.005706 9.878808 6.125885 45 H 2.550383 3.917351 3.530025 8.124253 4.475598 46 H 2.764064 4.794658 4.184803 8.566133 5.079884 47 H 2.689894 4.481078 4.392497 9.426420 5.577322 48 H 3.434239 5.704171 5.400075 10.234689 6.522225 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033770 9.075254 9.029444 7.920554 6.709403 27 C 8.700368 9.608566 9.363330 8.141104 7.055680 28 C 10.083180 10.991807 10.722632 9.478809 8.417620 29 C 10.843155 11.851446 11.708755 10.519754 9.377258 30 C 10.324443 11.432516 11.452546 10.358159 9.126903 31 C 8.970361 10.102090 10.183125 9.140829 7.877980 32 H 7.901994 8.349405 8.074891 7.306863 6.800025 33 H 9.095419 10.057618 10.110029 9.201422 8.145119 34 H 5.110573 6.003478 5.847813 4.729488 3.537606 35 H 6.800730 8.070150 8.398353 7.541224 6.166401 36 H 2.928708 4.249050 5.271934 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253180 9.046728 8.670188 7.395966 6.411848 42 H 11.920644 12.917981 12.746558 11.537075 10.416430 43 H 11.053943 12.214233 12.317439 11.269091 10.005227 44 H 7.092556 8.250070 8.560357 7.781432 6.545134 45 H 5.418961 6.519364 6.815944 6.094605 4.903514 46 H 6.435294 7.421502 7.300191 6.144113 4.914724 47 H 6.773068 7.928175 8.083030 7.119456 5.808730 48 H 7.826872 8.928792 8.928324 7.816196 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390763 0.000000 31 C 1.395915 2.380306 2.723563 2.395385 1.384899 32 H 5.632348 5.619125 6.445067 7.211806 7.222871 33 H 3.133954 3.638455 4.047249 4.051564 3.593590 34 H 3.193905 3.608859 4.993662 5.875489 5.632472 35 H 2.760414 4.038209 4.995288 5.051057 4.097998 36 H 7.295014 8.309025 9.596138 10.023517 9.207205 37 H 8.337183 9.144808 10.514349 11.160469 10.517361 38 H 10.054496 10.633244 12.018593 12.848764 12.383752 39 H 8.143526 8.179317 9.463116 10.596746 10.577010 40 H 5.888139 6.118064 7.457750 8.466636 8.308289 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736130 3.983713 4.921163 4.976799 4.043482 45 H 3.459560 4.486996 5.711447 6.133494 5.428811 46 H 3.321164 3.652278 4.735098 5.441108 5.223926 47 H 4.005068 4.724221 5.637666 5.959451 5.405802 48 H 2.663181 3.187432 3.925587 4.235475 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483071 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432177 4.992601 4.943486 0.000000 35 H 2.826889 7.117661 4.779481 3.483024 0.000000 36 H 7.847487 8.722844 8.547662 5.226740 5.203741 37 H 9.140220 8.363605 9.278205 5.640295 6.814236 38 H 11.037446 9.107737 10.902326 7.027931 8.939598 39 H 9.436734 7.355969 9.471087 5.015982 8.079453 40 H 7.118479 6.432085 7.550299 2.749102 5.623591 41 H 3.368667 5.273159 4.193622 3.168532 4.519165 42 H 3.389583 7.994736 4.818585 6.929464 6.058262 43 H 2.135477 8.013861 4.107960 6.553553 4.569807 44 H 2.800651 5.152355 2.688982 3.638211 2.564083 45 H 4.101930 4.590908 3.792124 2.551067 3.022433 46 H 4.247333 7.394406 6.229633 2.649469 3.061933 47 H 4.426935 8.580165 6.823555 3.884173 2.514479 48 H 3.065673 7.872793 5.720525 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306860 0.000000 38 H 4.709209 2.457822 0.000000 39 H 6.300251 4.958166 4.303582 0.000000 40 H 4.761547 4.298864 4.957516 2.473737 0.000000 41 H 8.207774 8.808567 10.093132 7.332177 5.429182 42 H 11.086562 12.243682 13.920546 11.572739 9.485722 43 H 9.717754 11.163460 13.134133 11.540350 9.228542 44 H 6.028959 7.106444 9.059737 8.294952 6.099176 45 H 4.822908 5.523250 7.340158 6.664961 4.587906 46 H 5.806159 6.871095 8.446844 6.371401 4.035800 47 H 5.371784 6.958768 8.857350 7.538856 5.152531 48 H 6.700824 8.106802 9.918430 8.081799 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469433 5.976525 4.522271 0.000000 45 H 4.562970 7.192363 6.079102 1.773114 0.000000 46 H 3.491169 6.396890 6.059443 4.762528 4.399947 47 H 4.892505 6.874095 5.986099 4.910843 4.820454 48 H 3.549986 5.132956 4.547085 4.414830 4.733945 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9919908610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000022 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2270 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2451 1407. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 0.000000048 -0.000000288 -0.000000366 2 9 0.000000277 0.000000317 0.000000373 3 9 0.000000456 0.000001044 0.000000256 4 8 0.000000128 0.000000072 0.000000196 5 7 -0.000000034 0.000000180 0.000000527 6 7 -0.000000093 -0.000000014 0.000000551 7 7 -0.000000032 0.000000228 0.000000881 8 7 -0.000000139 -0.000000093 -0.000000399 9 7 -0.000000454 -0.000001090 -0.000000588 10 6 -0.000000104 0.000000044 0.000000889 11 6 -0.000000060 0.000000169 0.000000752 12 6 -0.000000054 -0.000000079 0.000000264 13 6 0.000000065 0.000000191 0.000000020 14 6 0.000000170 0.000000208 -0.000000133 15 6 0.000000191 0.000000332 -0.000000422 16 6 0.000000049 -0.000000111 -0.000000304 17 6 -0.000000243 -0.000000521 -0.000000391 18 6 -0.000000149 -0.000000531 -0.000000269 19 6 -0.000000172 -0.000001006 -0.000000354 20 6 -0.000000147 -0.000000588 -0.000000388 21 6 -0.000000279 -0.000000879 -0.000000391 22 6 -0.000000352 -0.000000966 -0.000000488 23 6 -0.000000352 -0.000000849 -0.000000516 24 6 -0.000000194 -0.000000586 -0.000000432 25 6 -0.000000096 -0.000000454 -0.000000384 26 6 0.000000012 0.000000568 0.000000080 27 6 0.000000218 0.000000699 0.000000212 28 6 0.000000322 0.000000876 0.000000393 29 6 0.000000397 0.000001002 0.000000246 30 6 0.000000252 0.000000822 0.000000370 31 6 0.000000226 0.000000478 0.000000443 32 1 -0.000000142 0.000000009 0.000000899 33 1 0.000000057 0.000000376 0.000000775 34 1 -0.000000028 0.000000125 -0.000000046 35 1 0.000000098 0.000000240 -0.000000160 36 1 -0.000000236 -0.000000733 -0.000000475 37 1 -0.000000351 -0.000000961 -0.000000417 38 1 -0.000000419 -0.000001196 -0.000000483 39 1 -0.000000137 -0.000000498 -0.000000429 40 1 -0.000000052 -0.000000275 -0.000000382 41 1 0.000000193 0.000000654 0.000000105 42 1 0.000000425 0.000001183 0.000000398 43 1 0.000000283 0.000000878 0.000000386 44 1 -0.000000075 0.000000134 0.000000296 45 1 -0.000000117 -0.000000173 0.000000217 46 1 0.000000182 0.000000311 -0.000000441 47 1 0.000000195 0.000000259 -0.000000561 48 1 0.000000267 0.000000492 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001196 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000609 RMS 0.000000081 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= -1.23D-11 DEPred=-6.83D-12 R= 1.80D+00 Trust test= 1.80D+00 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-8.29212656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06245 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87116 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 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2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 -0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 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0.00000 0.00000 -1.07469 D48 -0.01481 -0.00000 0.00000 -0.00000 -0.00000 -0.01481 D49 -3.13958 -0.00000 0.00000 0.00000 0.00000 -3.13958 D50 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 D51 -1.05800 0.00000 0.00000 0.00000 0.00000 -1.05800 D52 -2.11352 -0.00000 0.00000 -0.00000 -0.00000 -2.11352 D53 1.04489 -0.00000 0.00000 -0.00000 -0.00000 1.04489 D54 1.00530 0.00000 0.00000 0.00000 0.00000 1.00530 D55 3.10089 0.00000 0.00000 0.00000 0.00000 3.10089 D56 -1.09044 0.00000 0.00000 0.00000 0.00000 -1.09044 D57 -1.13255 -0.00000 0.00000 -0.00000 -0.00000 -1.13255 D58 0.96304 -0.00000 0.00000 -0.00000 -0.00000 0.96304 D59 3.05489 -0.00000 0.00000 -0.00000 -0.00000 3.05489 D60 3.08475 -0.00000 0.00000 -0.00000 -0.00000 3.08475 D61 -1.10285 -0.00000 0.00000 -0.00000 -0.00000 -1.10285 D62 0.98900 -0.00000 0.00000 -0.00000 -0.00000 0.98900 D63 2.36158 -0.00000 0.00000 -0.00001 -0.00001 2.36157 D64 -0.80684 -0.00000 0.00000 -0.00001 -0.00001 -0.80685 D65 -1.77325 0.00000 0.00000 -0.00001 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-0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.045989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963366 7.974705 6.690766 2 9 0 -2.005714 10.809881 2.800684 3 9 0 2.376881 9.376344 -0.045209 4 8 0 1.082207 8.429162 4.468249 5 7 0 1.113722 11.197470 5.094415 6 7 0 2.110721 10.925716 5.960580 7 7 0 2.709673 12.600572 4.564306 8 7 0 -0.487482 7.381430 6.489833 9 7 0 3.762018 4.214144 11.976204 10 6 0 3.041265 11.791825 5.602534 11 6 0 1.488463 12.192838 4.270736 12 6 0 -0.111226 10.433400 5.111890 13 6 0 -0.056024 9.193831 4.178892 14 6 0 -1.351082 8.339121 4.375556 15 6 0 -1.359633 7.114139 3.454095 16 6 0 -1.472867 7.892057 5.805475 17 6 0 -2.183141 7.278354 8.048185 18 6 0 -0.863336 7.033944 7.768631 19 6 0 2.979132 4.695354 11.264638 20 6 0 0.124101 6.441115 8.680368 21 6 0 -0.114189 6.366091 10.060065 22 6 0 0.815953 5.792528 10.910348 23 6 0 2.015207 5.286080 10.390443 24 6 0 2.268734 5.363312 9.014989 25 6 0 1.329043 5.936208 8.173049 26 6 0 0.063085 9.648902 2.729763 27 6 0 1.179773 9.297356 1.971188 28 6 0 1.290966 9.730390 0.659120 29 6 0 0.322968 10.513897 0.051128 30 6 0 -0.795765 10.871917 0.795765 31 6 0 -0.904816 10.438420 2.106541 32 1 0 3.992232 11.845004 6.115391 33 1 0 0.847754 12.585379 3.493315 34 1 0 0.913501 7.994722 5.326206 35 1 0 -2.211896 8.970714 4.138446 36 1 0 -2.733197 7.070692 8.954780 37 1 0 -1.027595 6.774986 10.479592 38 1 0 0.624864 5.741241 11.976802 39 1 0 3.197442 4.972037 8.613621 40 1 0 1.520219 5.990328 7.107176 41 1 0 1.956276 8.687230 2.415415 42 1 0 0.444776 10.833864 -0.977531 43 1 0 -1.585670 11.482743 0.372733 44 1 0 -0.939446 11.086314 4.830988 45 1 0 -0.257535 10.108598 6.143620 46 1 0 -0.475109 6.499510 3.636295 47 1 0 -2.250838 6.507578 3.634414 48 1 0 -1.360412 7.421568 2.405476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907959 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638187 4.240737 4.790056 0.000000 5 N 5.436654 3.891312 5.597125 2.838417 0.000000 6 N 5.915066 5.190703 6.208131 3.085073 1.348369 7 N 7.622588 5.343389 5.635071 4.478675 2.190152 8 N 2.553890 5.260146 7.408848 2.765586 4.367289 9 N 9.343900 12.687027 13.156036 9.017602 10.155754 10 C 7.197934 5.855474 6.178427 4.053642 2.080111 11 C 6.593025 4.035207 5.229656 3.790688 1.345227 12 C 4.083226 3.012059 5.822690 2.419819 1.443817 13 C 4.030932 2.883118 4.878050 1.401434 2.494206 14 C 2.844724 3.002236 5.875092 2.436718 3.842159 15 C 3.713298 3.808265 5.596806 2.953028 5.047944 16 C 1.735557 4.222131 7.159202 2.933438 4.256972 17 C 1.713547 6.327672 9.523570 4.980241 5.912152 18 C 2.541054 6.343755 8.777354 4.077289 5.328709 19 C 8.184604 11.570422 12.255081 7.983142 9.155814 20 C 3.980310 7.628428 9.477673 4.755233 6.038321 21 C 4.696555 8.719160 10.834372 6.079147 7.036169 22 C 6.070422 9.944964 11.632045 6.965872 7.945260 23 C 6.760363 10.211984 11.214450 6.769182 7.987811 24 C 6.292555 9.303419 9.909758 5.610715 7.123367 25 C 4.977691 7.983458 8.970633 4.472280 6.099609 26 C 5.258507 2.373359 3.623314 2.355570 3.015540 27 C 6.417899 3.622585 2.346308 2.645486 3.656412 28 C 7.586998 4.076726 1.341879 4.030663 4.674996 29 C 7.831493 3.615304 2.349865 4.943027 5.150467 30 C 6.916891 2.342547 3.606890 4.793847 4.714926 31 C 5.596664 1.353438 4.065411 3.682804 3.684840 32 H 7.980640 6.930665 6.830566 4.780094 3.122100 33 H 6.782820 3.431386 5.015704 4.275465 2.135545 34 H 4.110052 4.777573 5.736067 0.976365 3.217361 35 H 2.840965 2.283562 6.222891 3.354573 4.114858 36 H 2.448669 7.237657 10.603242 6.044146 6.836045 37 H 4.420604 8.729418 11.363492 6.582082 7.289975 38 H 6.768008 10.807969 12.681178 7.988269 8.796401 39 H 7.118212 9.743895 9.749183 5.797416 7.448672 40 H 4.920740 7.362484 7.959622 3.619903 5.597390 41 H 6.556615 4.511258 2.589683 2.246047 3.766729 42 H 8.865270 4.503374 2.593573 5.987106 6.119496 43 H 7.356761 2.554237 4.507039 5.763261 5.446319 44 H 4.151763 2.309866 6.139977 3.358440 2.072981 45 H 3.489182 3.837076 6.765941 2.724387 2.041279 46 H 4.206830 4.649763 5.473892 2.615519 5.169268 47 H 3.464310 4.389192 6.571547 3.936617 5.953735 48 H 4.608594 3.471782 4.877947 3.352114 5.254444 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162953 11.241701 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927961 0.000000 11 C 2.201903 1.320524 5.654945 11.322670 2.084633 12 C 2.428929 3.599160 3.369690 10.039919 3.467600 13 C 3.296759 4.404941 2.968400 10.008636 4.285969 14 C 4.602918 5.889425 2.476519 10.046346 5.720083 15 C 5.731836 6.920460 3.169827 10.357008 6.772329 16 C 4.697792 6.419054 1.303868 8.888699 5.968816 17 C 6.008211 8.025151 2.305287 7.756522 7.324414 18 C 5.221106 7.349927 1.377439 6.859216 6.524976 19 C 8.228279 10.366269 6.483146 1.162239 9.078721 20 C 5.608525 7.846404 2.461030 5.390397 6.827371 21 C 6.522743 8.777603 3.730525 4.829850 7.698380 22 C 7.247500 9.497784 4.874885 3.508083 8.313631 23 C 7.172050 9.376990 5.086128 2.591339 8.142578 24 C 6.347812 8.507699 4.248051 3.509884 7.318977 25 C 5.513731 7.703435 2.867341 4.832066 6.620234 26 C 4.032523 4.368332 4.425233 11.345280 4.659880 27 C 4.408341 4.469462 5.183499 11.515528 4.782699 28 C 5.496024 5.049866 6.532818 12.830100 5.634750 29 C 6.187671 5.515373 7.205976 13.918383 6.311921 30 C 5.926708 5.429387 6.685877 13.787732 6.218847 31 C 4.917778 4.876478 5.360281 12.567068 5.442906 32 H 2.099795 2.149816 6.334945 9.624560 1.081753 33 H 3.230629 2.148021 6.151671 12.269064 3.144841 34 H 3.229008 5.002057 1.921694 8.162677 4.361390 35 H 5.082049 6.130176 3.320911 10.942717 6.139863 36 H 6.876771 8.915193 3.348994 7.712113 8.177472 37 H 6.891956 9.104682 4.071569 5.633663 8.093824 38 H 8.079695 10.312223 5.833897 3.489092 9.114815 39 H 6.608016 8.650400 4.888181 3.492866 7.456577 40 H 5.101120 7.181665 2.519352 5.646940 6.183437 41 H 4.195577 4.527646 4.927266 10.708776 4.579676 42 H 7.135909 6.242032 8.279489 14.920591 7.138396 43 H 6.722918 6.104817 7.446187 14.699349 6.989627 44 H 3.256576 3.959818 4.084385 10.971992 4.115712 45 H 2.511936 4.184315 2.758656 9.215228 3.742740 46 H 5.628510 6.944566 2.986740 9.629654 6.651284 47 H 6.629796 7.911760 3.467919 10.535641 7.733247 48 H 6.080015 6.931682 4.176792 11.319262 6.978187 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374600 1.552438 0.000000 14 C 4.788021 2.542722 1.564091 0.000000 15 C 5.879774 3.914626 2.559267 1.532888 0.000000 16 C 5.442575 2.965392 2.519490 1.503118 2.479308 17 C 7.204301 4.782151 4.813014 3.912257 4.670203 18 C 6.661863 4.379525 4.266508 3.668016 4.343727 19 C 10.360938 8.962800 8.925036 8.915562 9.256349 20 C 7.374867 5.359827 5.279505 4.930517 5.474336 21 C 8.368740 6.405267 6.525924 6.142995 6.763841 22 C 9.246659 7.484615 7.592214 7.340619 7.878804 23 C 9.242921 7.673313 7.625213 7.538688 7.927438 24 C 8.352197 6.826725 6.592814 6.594152 6.866875 25 C 7.375560 5.627592 5.337022 5.232400 5.557430 26 C 3.298168 2.514031 1.523566 2.534568 2.995632 27 C 3.710395 3.580683 2.532167 3.620004 3.662517 28 C 4.375663 4.720967 3.806715 4.767384 4.656429 29 C 4.688529 5.079992 4.350247 5.121794 5.096046 30 C 4.363250 4.392019 3.848213 4.420220 4.637409 31 C 3.672806 3.108366 2.562048 3.123243 3.615745 32 H 3.129314 4.453988 5.212209 6.623387 7.622732 33 H 1.081194 2.858399 3.576231 4.862503 5.899878 34 H 4.366781 2.653892 1.922022 2.480057 3.073657 35 H 4.908385 2.738586 2.167763 1.093678 2.154428 36 H 8.123981 5.740238 5.872314 4.948580 5.669754 37 H 8.615891 6.560179 6.818620 6.309550 7.041512 38 H 10.087238 8.347766 8.555196 8.272380 8.857743 39 H 8.597746 7.282574 6.933643 7.070185 7.209455 40 H 6.820376 5.136502 4.617555 4.606836 4.785550 41 H 3.993789 3.820295 2.723206 3.860305 3.814279 42 H 5.520905 6.127851 5.434079 6.172876 6.060656 43 H 5.014873 5.072940 4.697423 5.095095 5.350756 44 H 2.726357 1.091399 2.187957 2.814948 4.224994 45 H 3.301555 1.091499 2.176594 2.730009 4.173123 46 H 6.055751 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708817 3.511356 2.171037 1.093014 48 H 5.861767 4.237485 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451889 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860785 6.241046 5.752083 10.290047 6.760424 27 C 4.869612 7.232943 6.550395 10.525414 7.367880 28 C 6.123987 8.525268 7.902973 11.860797 8.747647 29 C 6.573551 8.983442 8.548523 12.909433 9.544154 30 C 5.868154 8.211949 7.959615 12.727808 9.090936 31 C 4.526451 6.850057 6.606924 11.486454 7.762237 32 H 6.751973 7.919925 7.032498 8.868969 7.123451 33 H 5.723516 7.622184 7.212807 11.277799 8.073486 34 H 2.436184 4.184680 3.169492 7.100538 3.779848 35 H 2.118643 4.260395 4.329889 9.798372 5.699544 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826333 2.738687 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881283 4.631996 2.674342 3.407062 40 H 3.777507 4.032292 2.684770 4.592372 2.151113 41 H 4.887109 7.130765 6.272200 9.761663 6.903009 42 H 7.638112 10.050430 9.625274 13.927490 10.614805 43 H 6.513097 8.771911 8.660998 13.621295 9.867022 44 H 3.381928 5.137869 5.005721 9.878840 6.125906 45 H 2.550378 3.917347 3.530036 8.124288 4.475619 46 H 2.764064 4.794658 4.184799 8.566119 5.079876 47 H 2.689893 4.481077 4.392491 9.426402 5.577311 48 H 3.434239 5.704171 5.400072 10.234679 6.522219 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033779 9.075264 9.029453 7.920558 6.709405 27 C 8.700379 9.608578 9.363340 8.141110 7.055684 28 C 10.083191 10.991819 10.722642 9.478815 8.417624 29 C 10.843164 11.851456 11.708764 10.519759 9.377260 30 C 10.324450 11.432525 11.452554 10.358162 9.126902 31 C 8.970368 10.102098 10.183132 9.140831 7.877979 32 H 7.902002 8.349421 8.074910 7.306877 6.800029 33 H 9.095443 10.057645 10.110049 9.201430 8.145123 34 H 5.110578 6.003484 5.847819 4.729492 3.537608 35 H 6.800736 8.070155 8.398356 7.541224 6.166400 36 H 2.928706 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253193 9.046741 8.670200 7.395974 6.411855 42 H 11.920653 12.917992 12.746568 11.537080 10.416433 43 H 11.053949 12.214241 12.317445 11.269093 10.005225 44 H 7.092588 8.250104 8.560387 7.781454 6.545151 45 H 5.418989 6.519397 6.815976 6.094631 4.903534 46 H 6.435285 7.421490 7.300178 6.144100 4.914714 47 H 6.773055 7.928160 8.083014 7.119442 5.808719 48 H 7.826867 8.928785 8.928315 7.816187 6.534857 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632365 5.619151 6.445101 7.211839 7.222897 33 H 3.133945 3.638434 4.047229 4.051553 3.593589 34 H 3.193906 3.608865 4.993668 5.875493 5.632472 35 H 2.760411 4.038207 4.995284 5.051051 4.097990 36 H 7.295013 8.309027 9.596138 10.023513 9.207198 37 H 8.337196 9.144822 10.514362 11.160481 10.517371 38 H 10.054509 10.633259 12.018607 12.848777 12.383764 39 H 8.143528 8.179321 9.463121 10.596749 10.577011 40 H 5.888136 6.118064 7.457750 8.466634 8.308285 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736123 3.983707 4.921154 4.976787 4.043469 45 H 3.459558 4.486999 5.711449 6.133491 5.428804 46 H 3.321164 3.652281 4.735101 5.441108 5.223923 47 H 4.005067 4.724222 5.637666 5.959447 5.405796 48 H 2.663180 3.187433 3.925586 4.235472 3.849013 31 32 33 34 35 31 C 0.000000 32 H 6.483088 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432176 4.992601 4.943475 0.000000 35 H 2.826882 7.117658 4.779482 3.483021 0.000000 36 H 7.847481 8.722819 8.547666 5.226738 5.203740 37 H 9.140231 8.363611 9.278237 5.640301 6.814244 38 H 11.037457 9.107756 10.902360 7.027938 8.939604 39 H 9.436734 7.355985 9.471090 5.015985 8.079452 40 H 7.118473 6.432085 7.550291 2.749100 5.623587 41 H 3.368667 5.273184 4.193596 3.168541 4.519166 42 H 3.389583 7.994773 4.818574 6.929468 6.058255 43 H 2.135477 8.013885 4.107967 6.553552 4.569797 44 H 2.800639 5.152354 2.688987 3.638213 2.564080 45 H 4.101922 4.590906 3.792127 2.551071 3.022421 46 H 4.247330 7.394415 6.229624 2.649471 3.061933 47 H 4.426929 8.580168 6.823551 3.884173 2.514479 48 H 3.065669 7.872805 5.720519 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306853 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300255 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473737 0.000000 41 H 8.207780 8.808582 10.093147 7.332183 5.429184 42 H 11.086559 12.243694 13.920560 11.572743 9.485721 43 H 9.717744 11.163469 13.134144 11.540351 9.228536 44 H 6.028966 7.106479 9.059775 8.294970 6.099184 45 H 4.822903 5.523279 7.340194 6.664985 4.587918 46 H 5.806160 6.871087 8.446832 6.371388 4.035791 47 H 5.371784 6.958756 8.857334 7.538842 5.152522 48 H 6.700824 8.106799 9.918422 8.081788 5.696706 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469430 5.976512 4.522257 0.000000 45 H 4.562977 7.192360 6.079092 1.773114 0.000000 46 H 3.491175 6.396890 6.059439 4.762528 4.399948 47 H 4.892510 6.874091 5.986091 4.910842 4.820448 48 H 3.549989 5.132953 4.547079 4.414826 4.733941 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9915568559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000030 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2793 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3062. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3112 1482. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000216 -0.000000348 -0.000000343 2 9 0.000000019 0.000000520 0.000000060 3 9 0.000000348 0.000001073 0.000000351 4 8 0.000000000 0.000000362 -0.000000122 5 7 -0.000000059 -0.000000045 0.000000578 6 7 -0.000000123 -0.000000048 0.000000591 7 7 -0.000000035 0.000000248 0.000000979 8 7 0.000000043 -0.000000319 -0.000000182 9 7 -0.000000290 -0.000001087 -0.000000455 10 6 -0.000000105 0.000000039 0.000000702 11 6 0.000000025 0.000000341 0.000000766 12 6 -0.000000014 0.000000203 0.000000365 13 6 0.000000107 0.000000258 0.000000144 14 6 -0.000000014 0.000000094 -0.000000176 15 6 0.000000199 0.000000300 -0.000000348 16 6 -0.000000054 -0.000000123 -0.000000176 17 6 -0.000000115 -0.000000563 -0.000000452 18 6 -0.000000107 -0.000000366 -0.000000472 19 6 -0.000000567 -0.000000928 -0.000000704 20 6 -0.000000225 -0.000000605 -0.000000390 21 6 -0.000000297 -0.000000827 -0.000000425 22 6 -0.000000264 -0.000001021 -0.000000451 23 6 -0.000000204 -0.000000853 -0.000000383 24 6 -0.000000173 -0.000000603 -0.000000365 25 6 -0.000000136 -0.000000502 -0.000000420 26 6 0.000000392 0.000000403 0.000000267 27 6 0.000000228 0.000000627 0.000000236 28 6 0.000000371 0.000000895 0.000000234 29 6 0.000000323 0.000000977 0.000000444 30 6 0.000000280 0.000000835 0.000000334 31 6 0.000000161 0.000000662 0.000000128 32 1 -0.000000150 -0.000000046 0.000000858 33 1 0.000000010 0.000000368 0.000000779 34 1 0.000000095 -0.000000055 -0.000000073 35 1 0.000000083 0.000000077 -0.000000056 36 1 -0.000000214 -0.000000715 -0.000000509 37 1 -0.000000322 -0.000000937 -0.000000433 38 1 -0.000000423 -0.000001156 -0.000000500 39 1 -0.000000152 -0.000000482 -0.000000433 40 1 -0.000000062 -0.000000250 -0.000000365 41 1 0.000000256 0.000000547 0.000000191 42 1 0.000000428 0.000001174 0.000000443 43 1 0.000000320 0.000000875 0.000000391 44 1 0.000000037 0.000000005 0.000000462 45 1 -0.000000067 -0.000000094 0.000000269 46 1 0.000000205 0.000000310 -0.000000421 47 1 0.000000197 0.000000258 -0.000000569 48 1 0.000000259 0.000000523 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001174 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000651 RMS 0.000000089 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 3.09D-11 DEPred=-1.05D-11 R=-2.96D+00 Trust test=-2.96D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.06841093D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87116 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 -0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 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2.09977 A77 2.12048 -0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 -0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 -0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 -0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11194 -0.00000 0.00000 -0.00000 -0.00000 -3.11194 D5 1.26012 0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57247 0.00000 0.00000 0.00001 0.00001 -1.57246 D15 2.56492 0.00000 0.00000 0.00001 0.00001 2.56493 D16 0.52384 0.00000 0.00000 0.00001 0.00001 0.52385 D17 1.52623 0.00000 0.00000 0.00001 0.00001 1.52624 D18 -0.61957 0.00000 0.00000 0.00001 0.00001 -0.61956 D19 -2.66064 0.00000 0.00000 0.00001 0.00001 -2.66063 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 -0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01334 D29 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D30 0.91529 -0.00000 0.00000 0.00001 0.00001 0.91530 D31 3.03274 -0.00000 0.00000 0.00001 0.00001 3.03275 D32 -1.13712 0.00000 0.00000 0.00001 0.00001 -1.13710 D33 3.04566 -0.00000 0.00000 0.00001 0.00001 3.04567 D34 -1.12008 -0.00000 0.00000 0.00001 0.00001 -1.12007 D35 0.99325 0.00000 0.00000 0.00001 0.00001 0.99326 D36 -1.14883 -0.00000 0.00000 0.00001 0.00001 -1.14882 D37 0.96861 -0.00000 0.00000 0.00001 0.00001 0.96862 D38 3.08194 0.00000 0.00000 0.00001 0.00001 3.08195 D39 -1.04907 0.00000 0.00000 0.00000 0.00000 -1.04907 D40 1.07927 0.00000 0.00000 0.00000 0.00000 1.07927 D41 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 D42 3.12177 0.00000 0.00000 0.00000 0.00000 3.12178 D43 -1.03307 0.00000 0.00000 0.00000 0.00000 -1.03307 D44 1.03111 0.00000 0.00000 0.00000 0.00000 1.03112 D45 1.01597 -0.00000 0.00000 0.00000 0.00000 1.01597 D46 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D47 -1.07469 -0.00000 0.00000 0.00000 0.00000 -1.07469 D48 -0.01481 0.00000 0.00000 0.00000 0.00000 -0.01481 D49 -3.13958 0.00000 0.00000 0.00000 0.00000 -3.13958 D50 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 D51 -1.05800 -0.00000 0.00000 -0.00000 -0.00000 -1.05800 D52 -2.11352 0.00000 0.00000 0.00000 0.00000 -2.11352 D53 1.04489 0.00000 0.00000 0.00000 0.00000 1.04489 D54 1.00530 -0.00000 0.00000 -0.00000 -0.00000 1.00530 D55 3.10089 -0.00000 0.00000 -0.00000 -0.00000 3.10089 D56 -1.09044 -0.00000 0.00000 -0.00000 -0.00000 -1.09044 D57 -1.13255 0.00000 0.00000 0.00000 0.00000 -1.13255 D58 0.96304 0.00000 0.00000 0.00000 0.00000 0.96304 D59 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D60 3.08475 0.00000 0.00000 0.00000 0.00000 3.08475 D61 -1.10285 0.00000 0.00000 0.00000 0.00000 -1.10285 D62 0.98900 0.00000 0.00000 0.00000 0.00000 0.98900 D63 2.36157 0.00000 0.00000 0.00001 0.00001 2.36158 D64 -0.80685 0.00000 0.00000 0.00001 0.00001 -0.80684 D65 -1.77326 0.00000 0.00000 0.00001 0.00001 -1.77325 D66 1.34150 0.00000 0.00000 0.00001 0.00001 1.34151 D67 0.30085 0.00000 0.00000 0.00001 0.00001 0.30086 D68 -2.86758 0.00000 0.00000 0.00001 0.00001 -2.86757 D69 -0.01272 -0.00000 0.00000 -0.00000 -0.00000 -0.01272 D70 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D71 3.10374 0.00000 0.00000 -0.00000 -0.00000 3.10374 D72 -0.02226 -0.00000 0.00000 -0.00000 -0.00000 -0.02226 D73 2.87518 -0.00000 0.00000 -0.00002 -0.00002 2.87516 D74 -0.26813 -0.00000 0.00000 -0.00001 -0.00001 -0.26815 D75 -0.28280 -0.00000 0.00000 -0.00002 -0.00002 -0.28282 D76 2.85707 0.00000 0.00000 -0.00001 -0.00001 2.85706 D77 3.12930 0.00000 0.00000 0.00000 0.00000 3.12930 D78 -0.03126 0.00000 0.00000 0.00000 0.00000 -0.03126 D79 -0.01059 0.00000 0.00000 -0.00000 -0.00000 -0.01059 D80 3.11204 -0.00000 0.00000 -0.00000 -0.00000 3.11203 D81 -3.13240 -0.00000 0.00000 -0.00000 -0.00000 -3.13241 D82 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D83 0.00751 -0.00000 0.00000 0.00000 0.00000 0.00751 D84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D85 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.382090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963379 7.974676 6.690756 2 9 0 -2.005711 10.809896 2.800687 3 9 0 2.376884 9.376347 -0.045201 4 8 0 1.082199 8.429149 4.468242 5 7 0 1.113727 11.197456 5.094420 6 7 0 2.110739 10.925687 5.960565 7 7 0 2.709670 12.600564 4.564307 8 7 0 -0.487488 7.381423 6.489828 9 7 0 3.762032 4.214191 11.976213 10 6 0 3.041278 11.791800 5.602517 11 6 0 1.488455 12.192837 4.270750 12 6 0 -0.111222 10.433386 5.111902 13 6 0 -0.056029 9.193824 4.178894 14 6 0 -1.351090 8.339116 4.375553 15 6 0 -1.359642 7.114139 3.454084 16 6 0 -1.472876 7.892045 5.805469 17 6 0 -2.183151 7.278329 8.048175 18 6 0 -0.863342 7.033932 7.768624 19 6 0 2.979141 4.695389 11.264644 20 6 0 0.124097 6.441114 8.680364 21 6 0 -0.114188 6.366105 10.060063 22 6 0 0.815959 5.792553 10.910349 23 6 0 2.015211 5.286103 10.390445 24 6 0 2.268734 5.363319 9.014989 25 6 0 1.329039 5.936204 8.173046 26 6 0 0.063083 9.648905 2.729767 27 6 0 1.179770 9.297355 1.971192 28 6 0 1.290970 9.730396 0.659127 29 6 0 0.322978 10.513913 0.051138 30 6 0 -0.795754 10.871935 0.795773 31 6 0 -0.904812 10.438432 2.106546 32 1 0 3.992254 11.844969 6.115359 33 1 0 0.847734 12.585390 3.493346 34 1 0 0.913496 7.994705 5.326197 35 1 0 -2.211903 8.970712 4.138446 36 1 0 -2.733206 7.070659 8.954769 37 1 0 -1.027593 6.775004 10.479587 38 1 0 0.624873 5.741278 11.976804 39 1 0 3.197442 4.972043 8.613623 40 1 0 1.520211 5.990314 7.107172 41 1 0 1.956268 8.687222 2.415418 42 1 0 0.444791 10.833885 -0.977519 43 1 0 -1.585655 11.482768 0.372742 44 1 0 -0.939444 11.086303 4.831013 45 1 0 -0.257521 10.108577 6.143631 46 1 0 -0.475120 6.499508 3.636281 47 1 0 -2.250849 6.507579 3.634400 48 1 0 -1.360421 7.421575 2.405467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907977 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638191 4.240741 4.790048 0.000000 5 N 5.436671 3.891312 5.597116 2.838419 0.000000 6 N 5.915092 5.190703 6.208100 3.085065 1.348369 7 N 7.622606 5.343376 5.635059 4.478683 2.190152 8 N 2.553891 5.260151 7.408843 2.765584 4.367283 9 N 9.343900 12.687019 13.156020 9.017594 10.155717 10 C 7.197958 5.855466 6.178394 4.053640 2.080111 11 C 6.593037 4.035196 5.229661 3.790699 1.345227 12 C 4.083239 3.012070 5.822689 2.419819 1.443817 13 C 4.030937 2.883123 4.878048 1.401433 2.494205 14 C 2.844725 3.002246 5.875091 2.436718 3.842161 15 C 3.713292 3.808274 5.596803 2.953025 5.047944 16 C 1.735557 4.222142 7.159200 2.933439 4.256977 17 C 1.713547 6.327684 9.523567 4.980243 5.912160 18 C 2.541054 6.343762 8.777348 4.077289 5.328706 19 C 8.184603 11.570416 12.255067 7.983134 9.155780 20 C 3.980310 7.628430 9.477664 4.755230 6.038307 21 C 4.696554 8.719156 10.834359 6.079141 7.036145 22 C 6.070422 9.944957 11.632031 6.965864 7.945230 23 C 6.760362 10.211980 11.214438 6.769176 7.987782 24 C 6.292555 9.303420 9.909749 5.610712 7.123346 25 C 4.977691 7.983463 8.970627 4.472279 6.099596 26 C 5.258512 2.373360 3.623314 2.355568 3.015534 27 C 6.417900 3.622586 2.346308 2.645479 3.656405 28 C 7.587001 4.076727 1.341878 4.030656 4.674987 29 C 7.831500 3.615303 2.349865 4.943022 5.150457 30 C 6.916902 2.342546 3.606890 4.793844 4.714918 31 C 5.596675 1.353438 4.065411 3.682803 3.684834 32 H 7.980669 6.930657 6.830520 4.780088 3.122100 33 H 6.782824 3.431371 5.015732 4.275482 2.135545 34 H 4.110058 4.777580 5.736058 0.976366 3.217364 35 H 2.840966 2.283575 6.222894 3.354574 4.114862 36 H 2.448669 7.237670 10.603238 6.044149 6.836054 37 H 4.420603 8.729409 11.363477 6.582073 7.289949 38 H 6.768008 10.807959 12.681162 7.988260 8.796367 39 H 7.118212 9.743898 9.749176 5.797415 7.448653 40 H 4.920740 7.362493 7.959619 3.619906 5.597386 41 H 6.556612 4.511259 2.589683 2.246037 3.766723 42 H 8.865277 4.503374 2.593572 5.987100 6.119486 43 H 7.356775 2.554236 4.507039 5.763259 5.446311 44 H 4.151768 2.309881 6.139987 3.358440 2.072981 45 H 3.489205 3.837094 6.765936 2.724382 2.041279 46 H 4.206824 4.649771 5.473887 2.615514 5.169267 47 H 3.464301 4.389203 6.571545 3.936614 5.953737 48 H 4.608589 3.471788 4.877946 3.352110 5.254441 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416298 0.000000 9 N 9.162913 11.241666 7.628250 0.000000 10 C 1.320702 1.357182 5.717599 9.927922 0.000000 11 C 2.201903 1.320524 5.654941 11.322636 2.084632 12 C 2.428929 3.599160 3.369679 10.039883 3.467600 13 C 3.296754 4.404942 2.968395 10.008622 4.285965 14 C 4.602920 5.889426 2.476519 10.046345 5.720084 15 C 5.731831 6.920459 3.169832 10.357023 6.772324 16 C 4.697801 6.419060 1.303868 8.888698 5.968825 17 C 6.008230 8.025162 2.305287 7.756521 7.324433 18 C 5.221110 7.349929 1.377438 6.859215 6.524981 19 C 8.228244 10.366240 6.483145 1.162239 9.078689 20 C 5.608516 7.846397 2.461029 5.390396 6.827366 21 C 6.522727 8.777584 3.730523 4.829849 7.698366 22 C 7.247475 9.497758 4.874883 3.508082 8.313609 23 C 7.172021 9.376967 5.086127 2.591338 8.142553 24 C 6.347787 8.507685 4.248051 3.509883 7.318959 25 C 5.513716 7.703430 2.867342 4.832066 6.620225 26 C 4.032508 4.368324 4.425230 11.345268 4.659864 27 C 4.408317 4.469455 5.183494 11.515514 4.782676 28 C 5.495997 5.049852 6.532814 12.830085 5.634720 29 C 6.187647 5.515352 7.205975 13.918369 6.311890 30 C 5.926691 5.429365 6.685878 13.787719 6.218823 31 C 4.917766 4.876462 5.360282 12.567057 5.442889 32 H 2.099795 2.149816 6.334947 9.624519 1.081753 33 H 3.230629 2.148021 6.151666 12.269032 3.144841 34 H 3.229005 5.002066 1.921694 8.162668 4.361392 35 H 5.082054 6.130177 3.320910 10.942713 6.139866 36 H 6.876794 8.915207 3.348993 7.712111 8.177495 37 H 6.891942 9.104660 4.071565 5.633663 8.093810 38 H 8.079667 10.312192 5.833895 3.489092 9.114788 39 H 6.607989 8.650388 4.888183 3.492865 7.456556 40 H 5.101111 7.181670 2.519356 5.646940 6.183435 41 H 4.195551 4.527647 4.927258 10.708761 4.579656 42 H 7.135883 6.242009 8.279487 14.920577 7.138363 43 H 6.722903 6.104793 7.446190 14.699337 6.989603 44 H 3.256578 3.959818 4.084369 10.971950 4.115713 45 H 2.511938 4.184314 2.758642 9.215183 3.742742 46 H 5.628501 6.944567 2.986747 9.629672 6.651278 47 H 6.629794 7.911760 3.467927 10.535664 7.733245 48 H 6.080006 6.931678 4.176796 11.319276 6.978177 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542725 1.564092 0.000000 15 C 5.879777 3.914628 2.559266 1.532888 0.000000 16 C 5.442579 2.965393 2.519490 1.503118 2.479308 17 C 7.204306 4.782152 4.813014 3.912256 4.670203 18 C 6.661860 4.379514 4.266504 3.668015 4.343732 19 C 10.360908 8.962767 8.925023 8.915561 9.256362 20 C 7.374855 5.359808 5.279497 4.930516 5.474345 21 C 8.368716 6.405239 6.525912 6.142992 6.763850 22 C 9.246630 7.484583 7.592200 7.340616 7.878815 23 C 9.242896 7.673283 7.625202 7.538688 7.927450 24 C 8.352182 6.826702 6.592808 6.594154 6.866888 25 C 7.375553 5.627575 5.337018 5.232402 5.557440 26 C 3.298167 2.514033 1.523567 2.534570 2.995634 27 C 3.710400 3.580682 2.532166 3.620003 3.662515 28 C 4.375664 4.720968 3.806714 4.767385 4.656429 29 C 4.688524 5.079995 4.350247 5.121797 5.096049 30 C 4.363240 4.392024 3.848215 4.420225 4.637415 31 C 3.672798 3.108371 2.562051 3.123249 3.615750 32 H 3.129313 4.453988 5.212203 6.623387 7.622724 33 H 1.081194 2.858399 3.576239 4.862506 5.899885 34 H 4.366791 2.653891 1.922023 2.480059 3.073656 35 H 4.908385 2.738593 2.167765 1.093678 2.154428 36 H 8.123987 5.740240 5.872315 4.948580 5.669753 37 H 8.615862 6.560148 6.818605 6.309543 7.041517 38 H 10.087202 8.347730 8.555180 8.272376 8.857754 39 H 8.597735 7.282553 6.933638 7.070189 7.209469 40 H 6.820380 5.136494 4.617556 4.606841 4.785561 41 H 3.993801 3.820292 2.723203 3.860301 3.814273 42 H 5.520899 6.127854 5.434079 6.172879 6.060660 43 H 5.014860 5.072947 4.697426 5.095102 5.350764 44 H 2.726354 1.091399 2.187958 2.814948 4.224996 45 H 3.301553 1.091499 2.176595 2.730016 4.173128 46 H 6.055756 4.217259 2.780181 2.167488 1.092404 47 H 6.834435 4.708819 3.511356 2.171037 1.093014 48 H 5.861768 4.237487 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716314 1.402132 22 C 5.975486 4.403888 3.772467 2.451255 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860787 6.241047 5.752081 10.290036 6.760418 27 C 4.869611 7.232940 6.550390 10.525401 7.367872 28 C 6.123987 8.525267 7.902969 11.860784 8.747640 29 C 6.573554 8.983445 8.548521 12.909420 9.544149 30 C 5.868159 8.211956 7.959616 12.727797 9.090934 31 C 4.526457 6.850063 6.606926 11.486444 7.762235 32 H 6.751984 7.919950 7.032508 8.868936 7.123450 33 H 5.723516 7.622181 7.212799 11.277770 8.073471 34 H 2.436188 4.184684 3.169493 7.100530 3.779845 35 H 2.118643 4.260395 4.329887 9.798368 5.699542 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826328 2.738689 2.728249 4.582033 2.162193 38 H 6.863798 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777510 4.032290 2.684770 4.592372 2.151113 41 H 4.887104 7.130759 6.272191 9.761649 6.902999 42 H 7.638115 10.050434 9.625273 13.927477 10.614801 43 H 6.513105 8.771920 8.661002 13.621285 9.867022 44 H 3.381923 5.137860 5.005703 9.878801 6.125880 45 H 2.550384 3.917352 3.530023 8.124245 4.475593 46 H 2.764064 4.794657 4.184804 8.566136 5.079886 47 H 2.689894 4.481077 4.392498 9.426423 5.577324 48 H 3.434239 5.704170 5.400075 10.234691 6.522226 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033769 9.075252 9.029443 7.920553 6.709403 27 C 8.700367 9.608565 9.363329 8.141103 7.055679 28 C 10.083179 10.991806 10.722631 9.478808 8.417619 29 C 10.843154 11.851444 11.708754 10.519753 9.377258 30 C 10.324442 11.432515 11.452545 10.358159 9.126902 31 C 8.970360 10.102088 10.183124 9.140828 7.877980 32 H 7.901993 8.349402 8.074886 7.306857 6.800021 33 H 9.095415 10.057614 10.110024 9.201418 8.145117 34 H 5.110573 6.003477 5.847812 4.729487 3.537605 35 H 6.800730 8.070149 8.398353 7.541224 6.166401 36 H 2.928708 4.249050 5.271933 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253179 9.046727 8.670187 7.395965 6.411848 42 H 11.920643 12.917980 12.746558 11.537074 10.416430 43 H 11.053942 12.214232 12.317438 11.269091 10.005227 44 H 7.092551 8.250064 8.560351 7.781427 6.545130 45 H 5.418956 6.519358 6.815938 6.094599 4.903509 46 H 6.435296 7.421505 7.300194 6.144116 4.914727 47 H 6.773070 7.928178 8.083033 7.119459 5.808733 48 H 7.826873 8.928794 8.928327 7.816199 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395915 2.380306 2.723563 2.395385 1.384899 32 H 5.632345 5.619121 6.445062 7.211801 7.222867 33 H 3.133955 3.638458 4.047252 4.051565 3.593589 34 H 3.193905 3.608858 4.993661 5.875489 5.632472 35 H 2.760414 4.038209 4.995288 5.051057 4.097999 36 H 7.295014 8.309025 9.596138 10.023517 9.207205 37 H 8.337182 9.144807 10.514348 11.160468 10.517360 38 H 10.054494 10.633243 12.018592 12.848762 12.383750 39 H 8.143526 8.179316 9.463116 10.596746 10.577009 40 H 5.888139 6.118064 7.457750 8.466636 8.308290 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411299 3.870226 3.380502 2.164484 1.084442 44 H 2.736131 3.983715 4.921165 4.976801 4.043484 45 H 3.459560 4.486996 5.711447 6.133494 5.428812 46 H 3.321164 3.652278 4.735098 5.441108 5.223927 47 H 4.005068 4.724220 5.637666 5.959451 5.405803 48 H 2.663181 3.187431 3.925587 4.235475 3.849019 31 32 33 34 35 31 C 0.000000 32 H 6.483068 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432178 4.992601 4.943487 0.000000 35 H 2.826890 7.117661 4.779481 3.483024 0.000000 36 H 7.847488 8.722849 8.547662 5.226742 5.203741 37 H 9.140219 8.363605 9.278201 5.640295 6.814235 38 H 11.037444 9.107735 10.902321 7.027930 8.939597 39 H 9.436734 7.355961 9.471084 5.015981 8.079454 40 H 7.118479 6.432081 7.550298 2.749101 5.623591 41 H 3.368667 5.273155 4.193625 3.168531 4.519164 42 H 3.389583 7.994730 4.818586 6.929464 6.058262 43 H 2.135477 8.013857 4.107958 6.553553 4.569808 44 H 2.800653 5.152355 2.688982 3.638211 2.564084 45 H 4.101931 4.590908 3.792124 2.551066 3.022435 46 H 4.247334 7.394404 6.229634 2.649469 3.061933 47 H 4.426936 8.580165 6.823555 3.884173 2.514479 48 H 3.065674 7.872791 5.720526 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306860 0.000000 38 H 4.709209 2.457822 0.000000 39 H 6.300251 4.958166 4.303582 0.000000 40 H 4.761546 4.298864 4.957516 2.473737 0.000000 41 H 8.207774 8.808566 10.093131 7.332176 5.429181 42 H 11.086563 12.243681 13.920545 11.572739 9.485723 43 H 9.717755 11.163458 13.134131 11.540350 9.228543 44 H 6.028958 7.106438 9.059730 8.294947 6.099173 45 H 4.822910 5.523246 7.340152 6.664954 4.587901 46 H 5.806158 6.871096 8.446847 6.371405 4.035803 47 H 5.371783 6.958769 8.857353 7.538860 5.152534 48 H 6.700823 8.106803 9.918431 8.081802 5.696717 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469434 5.976527 4.522273 0.000000 45 H 4.562969 7.192364 6.079104 1.773114 0.000000 46 H 3.491167 6.396891 6.059444 4.762528 4.399947 47 H 4.892504 6.874096 5.986101 4.910843 4.820455 48 H 3.549985 5.132957 4.547086 4.414831 4.733945 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9920997972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000035 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1861. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1397 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1861. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1615 1399. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 0.000000051 -0.000000285 -0.000000363 2 9 0.000000341 0.000000279 0.000000402 3 9 0.000000470 0.000001038 0.000000248 4 8 0.000000155 -0.000000014 0.000000242 5 7 -0.000000056 0.000000232 0.000000519 6 7 -0.000000056 -0.000000036 0.000000549 7 7 -0.000000034 0.000000202 0.000000892 8 7 -0.000000148 -0.000000082 -0.000000362 9 7 -0.000000453 -0.000001105 -0.000000587 10 6 -0.000000099 0.000000065 0.000000890 11 6 -0.000000072 0.000000165 0.000000736 12 6 -0.000000079 -0.000000129 0.000000239 13 6 0.000000070 0.000000206 0.000000053 14 6 0.000000212 0.000000219 -0.000000150 15 6 0.000000192 0.000000324 -0.000000430 16 6 0.000000069 -0.000000111 -0.000000326 17 6 -0.000000216 -0.000000515 -0.000000374 18 6 -0.000000164 -0.000000560 -0.000000245 19 6 -0.000000165 -0.000000989 -0.000000348 20 6 -0.000000144 -0.000000583 -0.000000394 21 6 -0.000000285 -0.000000876 -0.000000417 22 6 -0.000000366 -0.000000953 -0.000000492 23 6 -0.000000334 -0.000000867 -0.000000506 24 6 -0.000000202 -0.000000583 -0.000000447 25 6 -0.000000116 -0.000000436 -0.000000373 26 6 -0.000000045 0.000000584 0.000000058 27 6 0.000000266 0.000000692 0.000000169 28 6 0.000000265 0.000000904 0.000000399 29 6 0.000000394 0.000000997 0.000000253 30 6 0.000000304 0.000000794 0.000000358 31 6 0.000000146 0.000000512 0.000000468 32 1 -0.000000142 0.000000012 0.000000906 33 1 0.000000056 0.000000386 0.000000778 34 1 -0.000000048 0.000000170 -0.000000058 35 1 0.000000083 0.000000284 -0.000000184 36 1 -0.000000233 -0.000000736 -0.000000489 37 1 -0.000000345 -0.000000967 -0.000000415 38 1 -0.000000417 -0.000001195 -0.000000479 39 1 -0.000000136 -0.000000503 -0.000000430 40 1 -0.000000052 -0.000000288 -0.000000377 41 1 0.000000190 0.000000662 0.000000104 42 1 0.000000424 0.000001182 0.000000410 43 1 0.000000288 0.000000874 0.000000393 44 1 -0.000000075 0.000000155 0.000000264 45 1 -0.000000136 -0.000000197 0.000000226 46 1 0.000000181 0.000000314 -0.000000439 47 1 0.000000189 0.000000261 -0.000000556 48 1 0.000000268 0.000000496 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001195 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000770 RMS 0.000000100 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -1.55D-11 DEPred=-1.38D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.24910836D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06245 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87116 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 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0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11769 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 -0.00000 0.00000 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-0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.341636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963367 7.974701 6.690764 2 9 0 -2.005713 10.809882 2.800687 3 9 0 2.376879 9.376346 -0.045212 4 8 0 1.082208 8.429160 4.468248 5 7 0 1.113724 11.197469 5.094416 6 7 0 2.110724 10.925712 5.960578 7 7 0 2.709672 12.600572 4.564307 8 7 0 -0.487481 7.381429 6.489833 9 7 0 3.762018 4.214148 11.976207 10 6 0 3.041267 11.791822 5.602532 11 6 0 1.488462 12.192839 4.270738 12 6 0 -0.111225 10.433397 5.111891 13 6 0 -0.056023 9.193829 4.178892 14 6 0 -1.351081 8.339120 4.375555 15 6 0 -1.359632 7.114138 3.454093 16 6 0 -1.472867 7.892055 5.805473 17 6 0 -2.183142 7.278351 8.048183 18 6 0 -0.863336 7.033943 7.768630 19 6 0 2.979132 4.695358 11.264641 20 6 0 0.124101 6.441115 8.680368 21 6 0 -0.114189 6.366094 10.060065 22 6 0 0.815953 5.792533 10.910349 23 6 0 2.015206 5.286083 10.390445 24 6 0 2.268732 5.363311 9.014990 25 6 0 1.329042 5.936205 8.173049 26 6 0 0.063086 9.648902 2.729762 27 6 0 1.179772 9.297356 1.971186 28 6 0 1.290965 9.730392 0.659119 29 6 0 0.322966 10.513900 0.051129 30 6 0 -0.795765 10.871920 0.795767 31 6 0 -0.904815 10.438422 2.106543 32 1 0 3.992235 11.845000 6.115388 33 1 0 0.847751 12.585381 3.493319 34 1 0 0.913502 7.994720 5.326205 35 1 0 -2.211895 8.970713 4.138445 36 1 0 -2.733198 7.070687 8.954778 37 1 0 -1.027594 6.774991 10.479591 38 1 0 0.624865 5.741248 11.976803 39 1 0 3.197440 4.972034 8.613623 40 1 0 1.520217 5.990323 7.107176 41 1 0 1.956276 8.687230 2.415412 42 1 0 0.444773 10.833869 -0.977530 43 1 0 -1.585671 11.482747 0.372737 44 1 0 -0.939445 11.086312 4.830990 45 1 0 -0.257533 10.108595 6.143621 46 1 0 -0.475109 6.499509 3.636293 47 1 0 -2.250838 6.507577 3.634412 48 1 0 -1.360411 7.421568 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907957 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638187 4.240737 4.790058 0.000000 5 N 5.436655 3.891310 5.597126 2.838417 0.000000 6 N 5.915068 5.190701 6.208130 3.085072 1.348369 7 N 7.622590 5.343386 5.635073 4.478677 2.190152 8 N 2.553890 5.260143 7.408850 2.765586 4.367288 9 N 9.343900 12.687024 13.156041 9.017603 10.155751 10 C 7.197936 5.855471 6.178426 4.053642 2.080111 11 C 6.593026 4.035204 5.229659 3.790691 1.345227 12 C 4.083227 3.012057 5.822690 2.419819 1.443817 13 C 4.030933 2.883117 4.878050 1.401434 2.494206 14 C 2.844724 3.002236 5.875092 2.436718 3.842159 15 C 3.713297 3.808265 5.596805 2.953028 5.047944 16 C 1.735557 4.222129 7.159202 2.933438 4.256972 17 C 1.713547 6.327670 9.523571 4.980241 5.912153 18 C 2.541054 6.343753 8.777355 4.077290 5.328709 19 C 8.184604 11.570419 12.255086 7.983142 9.155811 20 C 3.980310 7.628425 9.477675 4.755234 6.038320 21 C 4.696555 8.719156 10.834374 6.079147 7.036165 22 C 6.070422 9.944959 11.632047 6.965872 7.945256 23 C 6.760362 10.211982 11.214454 6.769183 7.987808 24 C 6.292555 9.303418 9.909763 5.610716 7.123367 25 C 4.977691 7.983457 8.970638 4.472281 6.099610 26 C 5.258507 2.373359 3.623314 2.355571 3.015540 27 C 6.417899 3.622585 2.346308 2.645487 3.656413 28 C 7.586997 4.076726 1.341879 4.030664 4.674996 29 C 7.831492 3.615304 2.349865 4.943028 5.150466 30 C 6.916889 2.342547 3.606890 4.793848 4.714924 31 C 5.596663 1.353438 4.065411 3.682804 3.684839 32 H 7.980643 6.930663 6.830565 4.780094 3.122100 33 H 6.782820 3.431384 5.015709 4.275469 2.135545 34 H 4.110053 4.777571 5.736068 0.976365 3.217361 35 H 2.840965 2.283561 6.222890 3.354573 4.114858 36 H 2.448669 7.237654 10.603243 6.044147 6.836046 37 H 4.420604 8.729412 11.363492 6.582081 7.289970 38 H 6.768008 10.807964 12.681180 7.988268 8.796396 39 H 7.118212 9.743895 9.749190 5.797419 7.448673 40 H 4.920740 7.362484 7.959628 3.619906 5.597393 41 H 6.556616 4.511257 2.589683 2.246048 3.766730 42 H 8.865268 4.503375 2.593573 5.987106 6.119495 43 H 7.356759 2.554237 4.507039 5.763261 5.446317 44 H 4.151763 2.309863 6.139977 3.358440 2.072981 45 H 3.489184 3.837075 6.765941 2.724386 2.041279 46 H 4.206829 4.649764 5.473893 2.615519 5.169269 47 H 3.464309 4.389192 6.571547 3.936617 5.953735 48 H 4.608593 3.471783 4.877946 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162950 11.241699 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927958 0.000000 11 C 2.201903 1.320524 5.654944 11.322668 2.084633 12 C 2.428929 3.599160 3.369689 10.039915 3.467600 13 C 3.296758 4.404942 2.968400 10.008636 4.285968 14 C 4.602918 5.889425 2.476519 10.046347 5.720083 15 C 5.731835 6.920460 3.169828 10.357011 6.772328 16 C 4.697792 6.419054 1.303868 8.888699 5.968816 17 C 6.008213 8.025152 2.305287 7.756522 7.324416 18 C 5.221107 7.349928 1.377439 6.859216 6.524977 19 C 8.228277 10.366268 6.483146 1.162239 9.078719 20 C 5.608524 7.846404 2.461030 5.390397 6.827371 21 C 6.522741 8.777600 3.730524 4.829850 7.698378 22 C 7.247496 9.497780 4.874885 3.508083 8.313629 23 C 7.172047 9.376989 5.086128 2.591339 8.142576 24 C 6.347812 8.507700 4.248051 3.509883 7.318978 25 C 5.513731 7.703437 2.867341 4.832066 6.620236 26 C 4.032522 4.368332 4.425233 11.345281 4.659879 27 C 4.408340 4.469464 5.183500 11.515531 4.782698 28 C 5.496022 5.049867 6.532819 12.830103 5.634749 29 C 6.187669 5.515373 7.205977 13.918385 6.311919 30 C 5.926706 5.429385 6.685877 13.787732 6.218845 31 C 4.917775 4.876476 5.360280 12.567068 5.442904 32 H 2.099795 2.149816 6.334945 9.624558 1.081753 33 H 3.230629 2.148021 6.151671 12.269062 3.144841 34 H 3.229006 5.002058 1.921694 8.162677 4.361390 35 H 5.082049 6.130176 3.320911 10.942717 6.139862 36 H 6.876775 8.915195 3.348994 7.712112 8.177475 37 H 6.891953 9.104677 4.071568 5.633663 8.093820 38 H 8.079691 10.312218 5.833897 3.489092 9.114810 39 H 6.608017 8.650403 4.888181 3.492866 7.456579 40 H 5.101123 7.181670 2.519353 5.646940 6.183441 41 H 4.195576 4.527649 4.927268 10.708780 4.579677 42 H 7.135906 6.242032 8.279489 14.920594 7.138394 43 H 6.722915 6.104815 7.446186 14.699348 6.989624 44 H 3.256577 3.959818 4.084383 10.971988 4.115712 45 H 2.511937 4.184315 2.758654 9.215224 3.742741 46 H 5.628509 6.944568 2.986741 9.629657 6.651284 47 H 6.629795 7.911760 3.467920 10.535644 7.733247 48 H 6.080014 6.931683 4.176793 11.319265 6.978186 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788021 2.542722 1.564091 0.000000 15 C 5.879775 3.914626 2.559266 1.532888 0.000000 16 C 5.442575 2.965391 2.519490 1.503118 2.479308 17 C 7.204302 4.782151 4.813014 3.912257 4.670203 18 C 6.661863 4.379524 4.266507 3.668016 4.343728 19 C 10.360936 8.962797 8.925035 8.915562 9.256351 20 C 7.374866 5.359825 5.279504 4.930517 5.474338 21 C 8.368737 6.405263 6.525923 6.142995 6.763843 22 C 9.246655 7.484611 7.592212 7.340619 7.878805 23 C 9.242919 7.673310 7.625212 7.538688 7.927439 24 C 8.352198 6.826724 6.592815 6.594153 6.866877 25 C 7.375562 5.627592 5.337023 5.232401 5.557431 26 C 3.298169 2.514031 1.523566 2.534568 2.995632 27 C 3.710398 3.580683 2.532168 3.620004 3.662517 28 C 4.375665 4.720967 3.806715 4.767383 4.656429 29 C 4.688530 5.079991 4.350246 5.121793 5.096046 30 C 4.363250 4.392018 3.848213 4.420219 4.637409 31 C 3.672805 3.108364 2.562048 3.123242 3.615745 32 H 3.129314 4.453988 5.212209 6.623386 7.622731 33 H 1.081194 2.858399 3.576233 4.862504 5.899880 34 H 4.366783 2.653891 1.922022 2.480057 3.073657 35 H 4.908384 2.738586 2.167763 1.093678 2.154428 36 H 8.123982 5.740239 5.872315 4.948580 5.669753 37 H 8.615885 6.560174 6.818617 6.309548 7.041513 38 H 10.087233 8.347761 8.555194 8.272380 8.857745 39 H 8.597749 7.282574 6.933644 7.070186 7.209457 40 H 6.820381 5.136504 4.617557 4.606838 4.785552 41 H 3.993793 3.820296 2.723206 3.860305 3.814279 42 H 5.520906 6.127851 5.434079 6.172875 6.060656 43 H 5.014872 5.072939 4.697423 5.095094 5.350756 44 H 2.726356 1.091399 2.187957 2.814948 4.224993 45 H 3.301554 1.091499 2.176594 2.730009 4.173123 46 H 6.055753 4.217260 2.780182 2.167488 1.092404 47 H 6.834433 4.708816 3.511356 2.171037 1.093014 48 H 5.861767 4.237484 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860785 6.241046 5.752083 10.290048 6.760424 27 C 4.869612 7.232943 6.550396 10.525416 7.367881 28 C 6.123987 8.525268 7.902974 11.860800 8.747648 29 C 6.573550 8.983442 8.548523 12.909434 9.544155 30 C 5.868153 8.211948 7.959614 12.727808 9.090936 31 C 4.526450 6.850055 6.606923 11.486453 7.762236 32 H 6.751974 7.919928 7.032500 8.868967 7.123452 33 H 5.723516 7.622183 7.212806 11.277797 8.073485 34 H 2.436184 4.184681 3.169493 7.100538 3.779848 35 H 2.118643 4.260396 4.329889 9.798372 5.699544 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826332 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887109 7.130766 6.272202 9.761666 6.903012 42 H 7.638111 10.050430 9.625274 13.927492 10.614806 43 H 6.513096 8.771910 8.660997 13.621294 9.867021 44 H 3.381927 5.137868 5.005719 9.878836 6.125903 45 H 2.550378 3.917347 3.530034 8.124283 4.475616 46 H 2.764064 4.794658 4.184800 8.566121 5.079877 47 H 2.689893 4.481077 4.392492 9.426405 5.577313 48 H 3.434239 5.704170 5.400072 10.234681 6.522220 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033778 9.075263 9.029453 7.920560 6.709406 27 C 8.700379 9.608579 9.363342 8.141113 7.055687 28 C 10.083191 10.991820 10.722645 9.478819 8.417627 29 C 10.843164 11.851456 11.708766 10.519762 9.377263 30 C 10.324448 11.432523 11.452553 10.358164 9.126904 31 C 8.970366 10.102096 10.183131 9.140832 7.877980 32 H 7.902000 8.349419 8.074909 7.306877 6.800031 33 H 9.095439 10.057641 10.110047 9.201432 8.145125 34 H 5.110578 6.003484 5.847820 4.729493 3.537609 35 H 6.800735 8.070154 8.398356 7.541224 6.166401 36 H 2.928706 4.249049 5.271935 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253194 9.046744 8.670203 7.395979 6.411860 42 H 11.920652 12.917992 12.746570 11.537083 10.416436 43 H 11.053946 12.214239 12.317444 11.269094 10.005226 44 H 7.092583 8.250099 8.560383 7.781453 6.545150 45 H 5.418985 6.519392 6.815972 6.094629 4.903533 46 H 6.435286 7.421493 7.300181 6.144103 4.914716 47 H 6.773057 7.928163 8.083017 7.119444 5.808720 48 H 7.826868 8.928786 8.928317 7.816189 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826806 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632363 5.619150 6.445099 7.211837 7.222894 33 H 3.133948 3.638439 4.047233 4.051556 3.593590 34 H 3.193907 3.608866 4.993669 5.875493 5.632472 35 H 2.760410 4.038206 4.995282 5.051049 4.097988 36 H 7.295013 8.309028 9.596138 10.023513 9.207197 37 H 8.337194 9.144821 10.514361 11.160478 10.517368 38 H 10.054507 10.633259 12.018608 12.848776 12.383761 39 H 8.143531 8.179325 9.463126 10.596753 10.577014 40 H 5.888139 6.118069 7.457755 8.466638 8.308288 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736123 3.983707 4.921154 4.976786 4.043468 45 H 3.459558 4.487000 5.711449 6.133490 5.428803 46 H 3.321164 3.652282 4.735102 5.441109 5.223925 47 H 4.005066 4.724222 5.637665 5.959447 5.405796 48 H 2.663180 3.187432 3.925585 4.235472 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483086 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432175 4.992601 4.943477 0.000000 35 H 2.826880 7.117658 4.779482 3.483022 0.000000 36 H 7.847480 8.722823 8.547665 5.226739 5.203741 37 H 9.140227 8.363609 9.278230 5.640300 6.814242 38 H 11.037454 9.107753 10.902354 7.027937 8.939603 39 H 9.436736 7.355987 9.471093 5.015987 8.079453 40 H 7.118476 6.432089 7.550296 2.749103 5.623589 41 H 3.368667 5.273183 4.193602 3.168543 4.519165 42 H 3.389583 7.994770 4.818577 6.929469 6.058253 43 H 2.135477 8.013882 4.107966 6.553552 4.569795 44 H 2.800638 5.152354 2.688985 3.638212 2.564079 45 H 4.101922 4.590907 3.792126 2.551070 3.022422 46 H 4.247331 7.394414 6.229627 2.649472 3.061933 47 H 4.426929 8.580168 6.823552 3.884174 2.514479 48 H 3.065670 7.872803 5.720521 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306854 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761550 4.298864 4.957516 2.473737 0.000000 41 H 8.207782 8.808583 10.093149 7.332188 5.429190 42 H 11.086558 12.243691 13.920559 11.572748 9.485725 43 H 9.717742 11.163464 13.134140 11.540353 9.228539 44 H 6.028965 7.106473 9.059769 8.294970 6.099185 45 H 4.822904 5.523273 7.340188 6.664984 4.587919 46 H 5.806159 6.871089 8.446834 6.371390 4.035793 47 H 5.371783 6.958758 8.857337 7.538844 5.152523 48 H 6.700824 8.106799 9.918424 8.081791 5.696708 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976511 4.522255 0.000000 45 H 4.562978 7.192360 6.079091 1.773114 0.000000 46 H 3.491176 6.396892 6.059440 4.762528 4.399947 47 H 4.892510 6.874091 5.986091 4.910841 4.820448 48 H 3.549988 5.132953 4.547080 4.414826 4.733941 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307194 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9915990485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000031 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1375. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2956 2795. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1375. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2858 2397. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000249 -0.000000357 -0.000000336 2 9 -0.000000086 0.000000571 0.000000056 3 9 0.000000311 0.000001085 0.000000382 4 8 -0.000000001 0.000000405 -0.000000185 5 7 -0.000000048 -0.000000046 0.000000586 6 7 -0.000000142 -0.000000068 0.000000589 7 7 -0.000000059 0.000000249 0.000000950 8 7 0.000000046 -0.000000356 -0.000000131 9 7 -0.000000316 -0.000001058 -0.000000481 10 6 -0.000000120 0.000000047 0.000000712 11 6 0.000000047 0.000000336 0.000000771 12 6 0.000000035 0.000000232 0.000000405 13 6 0.000000077 0.000000263 0.000000160 14 6 -0.000000041 0.000000070 -0.000000186 15 6 0.000000187 0.000000306 -0.000000340 16 6 -0.000000049 -0.000000122 -0.000000166 17 6 -0.000000066 -0.000000566 -0.000000452 18 6 -0.000000092 -0.000000346 -0.000000508 19 6 -0.000000348 -0.000001082 -0.000000502 20 6 -0.000000245 -0.000000597 -0.000000409 21 6 -0.000000309 -0.000000809 -0.000000490 22 6 -0.000000425 -0.000000957 -0.000000394 23 6 -0.000000267 -0.000000811 -0.000000455 24 6 -0.000000152 -0.000000588 -0.000000535 25 6 -0.000000201 -0.000000470 -0.000000423 26 6 0.000000422 0.000000380 0.000000329 27 6 0.000000241 0.000000616 0.000000229 28 6 0.000000374 0.000000919 0.000000162 29 6 0.000000307 0.000000965 0.000000501 30 6 0.000000303 0.000000828 0.000000314 31 6 0.000000238 0.000000674 -0.000000003 32 1 -0.000000143 -0.000000046 0.000000863 33 1 0.000000013 0.000000363 0.000000778 34 1 0.000000100 -0.000000082 -0.000000052 35 1 0.000000089 0.000000053 -0.000000035 36 1 -0.000000219 -0.000000709 -0.000000517 37 1 -0.000000310 -0.000000948 -0.000000425 38 1 -0.000000410 -0.000001171 -0.000000464 39 1 -0.000000118 -0.000000495 -0.000000424 40 1 -0.000000049 -0.000000250 -0.000000351 41 1 0.000000272 0.000000531 0.000000216 42 1 0.000000424 0.000001167 0.000000461 43 1 0.000000324 0.000000869 0.000000395 44 1 0.000000042 0.000000000 0.000000474 45 1 -0.000000062 -0.000000084 0.000000268 46 1 0.000000214 0.000000306 -0.000000418 47 1 0.000000200 0.000000259 -0.000000571 48 1 0.000000258 0.000000523 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001171 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000862 RMS 0.000000111 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= 3.05D-11 DEPred=-1.34D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.49882661D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 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0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.561489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963380 7.974674 6.690756 2 9 0 -2.005711 10.809897 2.800686 3 9 0 2.376884 9.376346 -0.045199 4 8 0 1.082198 8.429148 4.468242 5 7 0 1.113727 11.197456 5.094420 6 7 0 2.110740 10.925686 5.960563 7 7 0 2.709671 12.600563 4.564306 8 7 0 -0.487489 7.381423 6.489828 9 7 0 3.762034 4.214194 11.976213 10 6 0 3.041279 11.791799 5.602515 11 6 0 1.488455 12.192837 4.270750 12 6 0 -0.111222 10.433386 5.111903 13 6 0 -0.056030 9.193824 4.178894 14 6 0 -1.351091 8.339116 4.375553 15 6 0 -1.359644 7.114140 3.454084 16 6 0 -1.472877 7.892044 5.805469 17 6 0 -2.183151 7.278327 8.048175 18 6 0 -0.863343 7.033932 7.768624 19 6 0 2.979143 4.695391 11.264644 20 6 0 0.124097 6.441114 8.680364 21 6 0 -0.114189 6.366103 10.060062 22 6 0 0.815958 5.792552 10.910349 23 6 0 2.015212 5.286104 10.390445 24 6 0 2.268735 5.363322 9.014989 25 6 0 1.329040 5.936206 8.173046 26 6 0 0.063083 9.648905 2.729767 27 6 0 1.179770 9.297355 1.971193 28 6 0 1.290970 9.730395 0.659128 29 6 0 0.322979 10.513913 0.051138 30 6 0 -0.795753 10.871936 0.795773 31 6 0 -0.904811 10.438433 2.106546 32 1 0 3.992256 11.844967 6.115356 33 1 0 0.847733 12.585391 3.493347 34 1 0 0.913495 7.994704 5.326197 35 1 0 -2.211904 8.970712 4.138447 36 1 0 -2.733207 7.070657 8.954768 37 1 0 -1.027594 6.775001 10.479587 38 1 0 0.624872 5.741276 11.976803 39 1 0 3.197444 4.972047 8.613623 40 1 0 1.520213 5.990317 7.107172 41 1 0 1.956268 8.687221 2.415420 42 1 0 0.444793 10.833885 -0.977519 43 1 0 -1.585653 11.482769 0.372742 44 1 0 -0.939444 11.086303 4.831015 45 1 0 -0.257520 10.108577 6.143632 46 1 0 -0.475122 6.499508 3.636281 47 1 0 -2.250850 6.507579 3.634400 48 1 0 -1.360423 7.421576 2.405467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907980 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638192 4.240742 4.790047 0.000000 5 N 5.436673 3.891312 5.597115 2.838419 0.000000 6 N 5.915095 5.190703 6.208098 3.085064 1.348369 7 N 7.622607 5.343376 5.635057 4.478683 2.190152 8 N 2.553891 5.260152 7.408842 2.765584 4.367283 9 N 9.343900 12.687020 13.156018 9.017593 10.155715 10 C 7.197961 5.855466 6.178391 4.053639 2.080111 11 C 6.593039 4.035196 5.229661 3.790699 1.345227 12 C 4.083240 3.012071 5.822689 2.419818 1.443817 13 C 4.030938 2.883124 4.878048 1.401433 2.494205 14 C 2.844725 3.002248 5.875091 2.436718 3.842161 15 C 3.713291 3.808274 5.596803 2.953025 5.047944 16 C 1.735557 4.222144 7.159199 2.933439 4.256977 17 C 1.713547 6.327686 9.523567 4.980243 5.912161 18 C 2.541054 6.343763 8.777347 4.077289 5.328706 19 C 8.184603 11.570416 12.255065 7.983134 9.155779 20 C 3.980310 7.628431 9.477663 4.755230 6.038307 21 C 4.696554 8.719157 10.834358 6.079141 7.036146 22 C 6.070422 9.944959 11.632030 6.965864 7.945230 23 C 6.760362 10.211981 11.214436 6.769175 7.987781 24 C 6.292555 9.303421 9.909747 5.610710 7.123343 25 C 4.977691 7.983463 8.970624 4.472277 6.099594 26 C 5.258513 2.373360 3.623314 2.355567 3.015534 27 C 6.417901 3.622586 2.346308 2.645478 3.656404 28 C 7.587001 4.076727 1.341878 4.030655 4.674986 29 C 7.831501 3.615303 2.349865 4.943021 5.150457 30 C 6.916903 2.342546 3.606890 4.793844 4.714917 31 C 5.596677 1.353438 4.065411 3.682803 3.684834 32 H 7.980672 6.930657 6.830517 4.780088 3.122100 33 H 6.782825 3.431370 5.015733 4.275482 2.135545 34 H 4.110059 4.777581 5.736056 0.976366 3.217364 35 H 2.840966 2.283576 6.222894 3.354574 4.114862 36 H 2.448669 7.237672 10.603238 6.044149 6.836056 37 H 4.420603 8.729412 11.363477 6.582074 7.289951 38 H 6.768007 10.807961 12.681161 7.988260 8.796367 39 H 7.118212 9.743898 9.749173 5.797413 7.448649 40 H 4.920740 7.362493 7.959616 3.619904 5.597383 41 H 6.556612 4.511259 2.589683 2.246036 3.766722 42 H 8.865278 4.503373 2.593572 5.987099 6.119485 43 H 7.356777 2.554235 4.507039 5.763259 5.446311 44 H 4.151769 2.309884 6.139988 3.358440 2.072981 45 H 3.489207 3.837097 6.765935 2.724382 2.041279 46 H 4.206823 4.649771 5.473886 2.615514 5.169267 47 H 3.464300 4.389204 6.571545 3.936614 5.953737 48 H 4.608589 3.471788 4.877946 3.352110 5.254441 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416298 0.000000 9 N 9.162911 11.241665 7.628250 0.000000 10 C 1.320702 1.357182 5.717599 9.927920 0.000000 11 C 2.201903 1.320524 5.654941 11.322635 2.084632 12 C 2.428929 3.599160 3.369678 10.039881 3.467599 13 C 3.296753 4.404942 2.968395 10.008622 4.285965 14 C 4.602920 5.889426 2.476519 10.046346 5.720084 15 C 5.731831 6.920459 3.169832 10.357024 6.772324 16 C 4.697802 6.419061 1.303868 8.888698 5.968825 17 C 6.008232 8.025163 2.305287 7.756521 7.324435 18 C 5.221111 7.349930 1.377438 6.859215 6.524982 19 C 8.228242 10.366238 6.483145 1.162239 9.078687 20 C 5.608516 7.846397 2.461029 5.390397 6.827366 21 C 6.522729 8.777586 3.730523 4.829850 7.698368 22 C 7.247475 9.497759 4.874883 3.508083 8.313610 23 C 7.172019 9.376966 5.086127 2.591339 8.142552 24 C 6.347785 8.507683 4.248051 3.509883 7.318956 25 C 5.513714 7.703428 2.867342 4.832066 6.620223 26 C 4.032507 4.368323 4.425230 11.345267 4.659863 27 C 4.408315 4.469454 5.183494 11.515513 4.782674 28 C 5.495995 5.049850 6.532813 12.830083 5.634718 29 C 6.187645 5.515350 7.205975 13.918368 6.311888 30 C 5.926690 5.429364 6.685878 13.787719 6.218821 31 C 4.917765 4.876461 5.360282 12.567057 5.442888 32 H 2.099795 2.149816 6.334947 9.624518 1.081753 33 H 3.230629 2.148021 6.151666 12.269030 3.144841 34 H 3.229005 5.002066 1.921693 8.162667 4.361393 35 H 5.082054 6.130177 3.320909 10.942713 6.139866 36 H 6.876797 8.915208 3.348993 7.712112 8.177498 37 H 6.891945 9.104663 4.071565 5.633663 8.093814 38 H 8.079669 10.312193 5.833895 3.489092 9.114790 39 H 6.607985 8.650384 4.888182 3.492866 7.456552 40 H 5.101107 7.181666 2.519356 5.646940 6.183431 41 H 4.195549 4.527646 4.927257 10.708760 4.579654 42 H 7.135881 6.242007 8.279487 14.920575 7.138361 43 H 6.722902 6.104791 7.446190 14.699336 6.989602 44 H 3.256578 3.959817 4.084368 10.971948 4.115713 45 H 2.511939 4.184314 2.758642 9.215181 3.742742 46 H 5.628500 6.944567 2.986747 9.629674 6.651277 47 H 6.629794 7.911760 3.467927 10.535665 7.733245 48 H 6.080005 6.931678 4.176797 11.319277 6.978176 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552439 0.000000 14 C 4.788023 2.542725 1.564092 0.000000 15 C 5.879777 3.914628 2.559266 1.532888 0.000000 16 C 5.442579 2.965393 2.519490 1.503118 2.479308 17 C 7.204307 4.782153 4.813014 3.912256 4.670203 18 C 6.661860 4.379514 4.266503 3.668015 4.343732 19 C 10.360907 8.962766 8.925022 8.915561 9.256363 20 C 7.374855 5.359807 5.279497 4.930516 5.474345 21 C 8.368717 6.405239 6.525912 6.142992 6.763850 22 C 9.246630 7.484583 7.592200 7.340616 7.878815 23 C 9.242895 7.673281 7.625201 7.538688 7.927451 24 C 8.352180 6.826700 6.592806 6.594154 6.866889 25 C 7.375551 5.627573 5.337016 5.232402 5.557441 26 C 3.298167 2.514033 1.523567 2.534570 2.995634 27 C 3.710400 3.580682 2.532166 3.620003 3.662515 28 C 4.375664 4.720968 3.806714 4.767385 4.656429 29 C 4.688523 5.079995 4.350247 5.121798 5.096049 30 C 4.363239 4.392025 3.848215 4.420226 4.637415 31 C 3.672797 3.108372 2.562051 3.123249 3.615751 32 H 3.129313 4.453988 5.212203 6.623387 7.622724 33 H 1.081194 2.858398 3.576239 4.862506 5.899885 34 H 4.366791 2.653891 1.922023 2.480059 3.073656 35 H 4.908385 2.738594 2.167765 1.093678 2.154428 36 H 8.123988 5.740241 5.872315 4.948580 5.669753 37 H 8.615864 6.560149 6.818605 6.309544 7.041517 38 H 10.087203 8.347730 8.555180 8.272377 8.857754 39 H 8.597732 7.282550 6.933637 7.070188 7.209470 40 H 6.820377 5.136491 4.617554 4.606841 4.785562 41 H 3.993800 3.820291 2.723202 3.860301 3.814273 42 H 5.520898 6.127855 5.434079 6.172880 6.060660 43 H 5.014859 5.072948 4.697426 5.095103 5.350764 44 H 2.726354 1.091399 2.187958 2.814948 4.224996 45 H 3.301553 1.091499 2.176595 2.730017 4.173128 46 H 6.055755 4.217259 2.780181 2.167488 1.092404 47 H 6.834435 4.708820 3.511356 2.171037 1.093014 48 H 5.861767 4.237487 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026623 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860787 6.241047 5.752081 10.290035 6.760418 27 C 4.869610 7.232940 6.550389 10.525400 7.367872 28 C 6.123987 8.525267 7.902969 11.860783 8.747639 29 C 6.573554 8.983446 8.548521 12.909419 9.544149 30 C 5.868160 8.211957 7.959617 12.727797 9.090934 31 C 4.526458 6.850064 6.606926 11.486443 7.762235 32 H 6.751985 7.919952 7.032509 8.868935 7.123450 33 H 5.723516 7.622181 7.212799 11.277769 8.073471 34 H 2.436188 4.184684 3.169493 7.100529 3.779845 35 H 2.118643 4.260395 4.329887 9.798368 5.699542 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826328 2.738688 2.728249 4.582034 2.162193 38 H 6.863798 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777510 4.032290 2.684770 4.592372 2.151113 41 H 4.887103 7.130758 6.272190 9.761647 6.902998 42 H 7.638115 10.050434 9.625273 13.927476 10.614800 43 H 6.513106 8.771922 8.661003 13.621285 9.867022 44 H 3.381923 5.137860 5.005702 9.878799 6.125879 45 H 2.550385 3.917353 3.530023 8.124243 4.475592 46 H 2.764064 4.794657 4.184804 8.566137 5.079887 47 H 2.689894 4.481077 4.392498 9.426425 5.577324 48 H 3.434239 5.704170 5.400075 10.234692 6.522226 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033769 9.075252 9.029443 7.920552 6.709401 27 C 8.700366 9.608564 9.363328 8.141101 7.055677 28 C 10.083179 10.991805 10.722630 9.478806 8.417618 29 C 10.843154 11.851444 11.708753 10.519752 9.377257 30 C 10.324443 11.432515 11.452545 10.358158 9.126902 31 C 8.970361 10.102089 10.183124 9.140828 7.877979 32 H 7.901996 8.349404 8.074885 7.306854 6.800019 33 H 9.095415 10.057614 10.110023 9.201416 8.145115 34 H 5.110573 6.003477 5.847812 4.729486 3.537604 35 H 6.800730 8.070149 8.398353 7.541223 6.166401 36 H 2.928708 4.249050 5.271934 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253178 9.046726 8.670185 7.395963 6.411845 42 H 11.920643 12.917980 12.746556 11.537073 10.416429 43 H 11.053943 12.214233 12.317438 11.269090 10.005226 44 H 7.092550 8.250063 8.560349 7.781424 6.545127 45 H 5.418956 6.519357 6.815936 6.094596 4.903506 46 H 6.435296 7.421505 7.300195 6.144117 4.914728 47 H 6.773070 7.928179 8.083034 7.119461 5.808734 48 H 7.826874 8.928794 8.928327 7.816200 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390763 0.000000 31 C 1.395915 2.380306 2.723563 2.395385 1.384899 32 H 5.632344 5.619118 6.445059 7.211798 7.222865 33 H 3.133955 3.638458 4.047252 4.051566 3.593589 34 H 3.193905 3.608858 4.993660 5.875488 5.632471 35 H 2.760415 4.038209 4.995288 5.051058 4.098000 36 H 7.295015 8.309025 9.596138 10.023518 9.207206 37 H 8.337183 9.144807 10.514348 11.160468 10.517361 38 H 10.054494 10.633243 12.018591 12.848762 12.383751 39 H 8.143524 8.179314 9.463113 10.596743 10.577008 40 H 5.888138 6.118062 7.457748 8.466634 8.308288 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411299 3.870226 3.380502 2.164484 1.084442 44 H 2.736132 3.983715 4.921166 4.976803 4.043486 45 H 3.459560 4.486995 5.711447 6.133494 5.428813 46 H 3.321164 3.652277 4.735098 5.441108 5.223927 47 H 4.005069 4.724220 5.637666 5.959452 5.405804 48 H 2.663181 3.187431 3.925587 4.235475 3.849019 31 32 33 34 35 31 C 0.000000 32 H 6.483067 0.000000 33 H 3.099041 4.160671 0.000000 34 H 4.432178 4.992601 4.943488 0.000000 35 H 2.826891 7.117661 4.779480 3.483024 0.000000 36 H 7.847489 8.722852 8.547663 5.226742 5.203741 37 H 9.140220 8.363609 9.278202 5.640295 6.814235 38 H 11.037445 9.107737 10.902321 7.027930 8.939597 39 H 9.436733 7.355956 9.471081 5.015979 8.079453 40 H 7.118478 6.432077 7.550295 2.749099 5.623591 41 H 3.368667 5.273152 4.193626 3.168530 4.519164 42 H 3.389583 7.994727 4.818586 6.929463 6.058263 43 H 2.135477 8.013855 4.107958 6.553553 4.569810 44 H 2.800655 5.152355 2.688982 3.638210 2.564084 45 H 4.101933 4.590909 3.792124 2.551065 3.022436 46 H 4.247334 7.394403 6.229634 2.649468 3.061933 47 H 4.426936 8.580164 6.823555 3.884173 2.514479 48 H 3.065675 7.872791 5.720526 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306859 0.000000 38 H 4.709209 2.457822 0.000000 39 H 6.300251 4.958166 4.303582 0.000000 40 H 4.761547 4.298864 4.957516 2.473737 0.000000 41 H 8.207773 8.808565 10.093130 7.332173 5.429178 42 H 11.086563 12.243682 13.920545 11.572737 9.485721 43 H 9.717757 11.163460 13.134132 11.540349 9.228542 44 H 6.028958 7.106438 9.059729 8.294944 6.099170 45 H 4.822911 5.523247 7.340152 6.664951 4.587897 46 H 5.806158 6.871096 8.446847 6.371406 4.035805 47 H 5.371782 6.958769 8.857353 7.538862 5.152536 48 H 6.700823 8.106803 9.918432 8.081803 5.696718 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469434 5.976528 4.522275 0.000000 45 H 4.562968 7.192364 6.079105 1.773114 0.000000 46 H 3.491167 6.396890 6.059444 4.762528 4.399947 47 H 4.892504 6.874096 5.986102 4.910844 4.820456 48 H 3.549985 5.132957 4.547086 4.414831 4.733946 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307191 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9920907897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000031 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2124 320. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 0.000000065 -0.000000266 -0.000000365 2 9 0.000000388 0.000000249 0.000000444 3 9 0.000000486 0.000001033 0.000000233 4 8 0.000000165 -0.000000039 0.000000294 5 7 -0.000000053 0.000000222 0.000000502 6 7 -0.000000050 -0.000000011 0.000000562 7 7 -0.000000043 0.000000203 0.000000905 8 7 -0.000000169 -0.000000067 -0.000000373 9 7 -0.000000456 -0.000001113 -0.000000587 10 6 -0.000000085 0.000000053 0.000000887 11 6 -0.000000069 0.000000173 0.000000741 12 6 -0.000000094 -0.000000159 0.000000213 13 6 0.000000074 0.000000179 0.000000028 14 6 0.000000235 0.000000256 -0.000000152 15 6 0.000000199 0.000000330 -0.000000434 16 6 0.000000089 -0.000000128 -0.000000343 17 6 -0.000000239 -0.000000532 -0.000000373 18 6 -0.000000159 -0.000000559 -0.000000245 19 6 -0.000000220 -0.000000938 -0.000000399 20 6 -0.000000132 -0.000000586 -0.000000372 21 6 -0.000000261 -0.000000892 -0.000000412 22 6 -0.000000308 -0.000000975 -0.000000514 23 6 -0.000000347 -0.000000866 -0.000000514 24 6 -0.000000209 -0.000000592 -0.000000383 25 6 -0.000000101 -0.000000446 -0.000000349 26 6 -0.000000094 0.000000614 0.000000032 27 6 0.000000261 0.000000701 0.000000170 28 6 0.000000285 0.000000882 0.000000437 29 6 0.000000412 0.000001008 0.000000208 30 6 0.000000280 0.000000805 0.000000366 31 6 0.000000143 0.000000475 0.000000541 32 1 -0.000000144 0.000000014 0.000000905 33 1 0.000000057 0.000000383 0.000000776 34 1 -0.000000053 0.000000184 -0.000000063 35 1 0.000000079 0.000000304 -0.000000200 36 1 -0.000000234 -0.000000735 -0.000000481 37 1 -0.000000349 -0.000000962 -0.000000412 38 1 -0.000000414 -0.000001195 -0.000000491 39 1 -0.000000149 -0.000000501 -0.000000426 40 1 -0.000000052 -0.000000289 -0.000000384 41 1 0.000000176 0.000000677 0.000000085 42 1 0.000000425 0.000001185 0.000000394 43 1 0.000000280 0.000000877 0.000000393 44 1 -0.000000106 0.000000170 0.000000241 45 1 -0.000000139 -0.000000201 0.000000220 46 1 0.000000177 0.000000314 -0.000000441 47 1 0.000000188 0.000000262 -0.000000553 48 1 0.000000270 0.000000496 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001195 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000957 RMS 0.000000122 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 1.36D-12 DEPred=-1.56D-11 R=-8.74D-02 Trust test=-8.74D-02 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.79754516D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06245 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.803232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963366 7.974702 6.690763 2 9 0 -2.005712 10.809881 2.800688 3 9 0 2.376877 9.376347 -0.045213 4 8 0 1.082209 8.429160 4.468248 5 7 0 1.113724 11.197469 5.094415 6 7 0 2.110724 10.925713 5.960578 7 7 0 2.709672 12.600573 4.564307 8 7 0 -0.487480 7.381429 6.489833 9 7 0 3.762016 4.214147 11.976208 10 6 0 3.041266 11.791823 5.602533 11 6 0 1.488462 12.192840 4.270738 12 6 0 -0.111224 10.433397 5.111890 13 6 0 -0.056022 9.193829 4.178891 14 6 0 -1.351080 8.339119 4.375555 15 6 0 -1.359631 7.114138 3.454093 16 6 0 -1.472866 7.892056 5.805473 17 6 0 -2.183141 7.278351 8.048183 18 6 0 -0.863335 7.033943 7.768630 19 6 0 2.979131 4.695357 11.264642 20 6 0 0.124101 6.441115 8.680368 21 6 0 -0.114189 6.366095 10.060065 22 6 0 0.815953 5.792533 10.910350 23 6 0 2.015206 5.286082 10.390445 24 6 0 2.268732 5.363309 9.014991 25 6 0 1.329042 5.936205 8.173050 26 6 0 0.063086 9.648902 2.729762 27 6 0 1.179772 9.297356 1.971185 28 6 0 1.290964 9.730392 0.659118 29 6 0 0.322965 10.513900 0.051129 30 6 0 -0.795766 10.871919 0.795767 31 6 0 -0.904816 10.438421 2.106543 32 1 0 3.992234 11.845002 6.115389 33 1 0 0.847752 12.585382 3.493319 34 1 0 0.913503 7.994721 5.326205 35 1 0 -2.211894 8.970713 4.138445 36 1 0 -2.733197 7.070688 8.954778 37 1 0 -1.027594 6.774992 10.479591 38 1 0 0.624864 5.741249 11.976803 39 1 0 3.197440 4.972032 8.613624 40 1 0 1.520217 5.990322 7.107176 41 1 0 1.956276 8.687230 2.415411 42 1 0 0.444771 10.833869 -0.977530 43 1 0 -1.585672 11.482746 0.372737 44 1 0 -0.939444 11.086312 4.830988 45 1 0 -0.257533 10.108595 6.143620 46 1 0 -0.475109 6.499508 3.636293 47 1 0 -2.250837 6.507577 3.634412 48 1 0 -1.360410 7.421568 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907955 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638187 4.240736 4.790059 0.000000 5 N 5.436655 3.891309 5.597127 2.838418 0.000000 6 N 5.915067 5.190700 6.208132 3.085072 1.348369 7 N 7.622589 5.343387 5.635075 4.478677 2.190152 8 N 2.553890 5.260142 7.408851 2.765586 4.367288 9 N 9.343900 12.687024 13.156044 9.017604 10.155753 10 C 7.197935 5.855471 6.178429 4.053642 2.080111 11 C 6.593025 4.035205 5.229660 3.790691 1.345227 12 C 4.083226 3.012055 5.822690 2.419819 1.443817 13 C 4.030933 2.883116 4.878050 1.401434 2.494206 14 C 2.844724 3.002234 5.875092 2.436718 3.842158 15 C 3.713297 3.808265 5.596805 2.953028 5.047944 16 C 1.735557 4.222128 7.159202 2.933438 4.256972 17 C 1.713547 6.327668 9.523572 4.980242 5.912152 18 C 2.541054 6.343751 8.777356 4.077290 5.328709 19 C 8.184604 11.570418 12.255089 7.983143 9.155813 20 C 3.980310 7.628424 9.477677 4.755234 6.038320 21 C 4.696554 8.719154 10.834375 6.079147 7.036166 22 C 6.070422 9.944958 11.632049 6.965872 7.945256 23 C 6.760362 10.211981 11.214457 6.769183 7.987809 24 C 6.292555 9.303417 9.909766 5.610717 7.123368 25 C 4.977691 7.983456 8.970640 4.472282 6.099611 26 C 5.258506 2.373358 3.623314 2.355571 3.015540 27 C 6.417899 3.622585 2.346308 2.645488 3.656413 28 C 7.586997 4.076726 1.341879 4.030664 4.674997 29 C 7.831491 3.615304 2.349865 4.943029 5.150466 30 C 6.916888 2.342547 3.606890 4.793848 4.714924 31 C 5.596661 1.353438 4.065411 3.682804 3.684839 32 H 7.980642 6.930662 6.830568 4.780094 3.122100 33 H 6.782819 3.431384 5.015709 4.275469 2.135545 34 H 4.110053 4.777571 5.736069 0.976365 3.217361 35 H 2.840965 2.283559 6.222889 3.354573 4.114857 36 H 2.448669 7.237652 10.603243 6.044147 6.836046 37 H 4.420604 8.729410 11.363494 6.582081 7.289970 38 H 6.768008 10.807963 12.681182 7.988269 8.796396 39 H 7.118212 9.743895 9.749193 5.797420 7.448675 40 H 4.920740 7.362484 7.959630 3.619907 5.597395 41 H 6.556617 4.511257 2.589683 2.246049 3.766731 42 H 8.865267 4.503375 2.593573 5.987107 6.119496 43 H 7.356757 2.554237 4.507039 5.763262 5.446317 44 H 4.151763 2.309861 6.139976 3.358440 2.072981 45 H 3.489183 3.837072 6.765942 2.724387 2.041280 46 H 4.206829 4.649763 5.473894 2.615519 5.169269 47 H 3.464309 4.389191 6.571547 3.936617 5.953735 48 H 4.608593 3.471783 4.877945 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162952 11.241701 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927960 0.000000 11 C 2.201903 1.320524 5.654945 11.322670 2.084633 12 C 2.428930 3.599160 3.369689 10.039917 3.467600 13 C 3.296759 4.404942 2.968400 10.008637 4.285969 14 C 4.602918 5.889425 2.476519 10.046347 5.720083 15 C 5.731835 6.920461 3.169828 10.357011 6.772329 16 C 4.697792 6.419054 1.303868 8.888699 5.968816 17 C 6.008212 8.025151 2.305287 7.756522 7.324416 18 C 5.221106 7.349928 1.377439 6.859216 6.524976 19 C 8.228278 10.366269 6.483146 1.162239 9.078721 20 C 5.608524 7.846404 2.461030 5.390397 6.827371 21 C 6.522741 8.777600 3.730524 4.829850 7.698378 22 C 7.247497 9.497781 4.874885 3.508083 8.313629 23 C 7.172049 9.376990 5.086128 2.591339 8.142578 24 C 6.347813 8.507702 4.248051 3.509884 7.318980 25 C 5.513733 7.703438 2.867341 4.832066 6.620237 26 C 4.032522 4.368333 4.425233 11.345282 4.659880 27 C 4.408341 4.469465 5.183501 11.515533 4.782700 28 C 5.496024 5.049869 6.532819 12.830105 5.634751 29 C 6.187670 5.515374 7.205977 13.918387 6.311921 30 C 5.926706 5.429387 6.685876 13.787733 6.218846 31 C 4.917776 4.876477 5.360280 12.567068 5.442904 32 H 2.099795 2.149816 6.334945 9.624560 1.081753 33 H 3.230629 2.148021 6.151671 12.269064 3.144841 34 H 3.229006 5.002058 1.921695 8.162678 4.361390 35 H 5.082048 6.130175 3.320911 10.942717 6.139862 36 H 6.876774 8.915194 3.348994 7.712112 8.177474 37 H 6.891952 9.104677 4.071568 5.633663 8.093819 38 H 8.079691 10.312218 5.833897 3.489092 9.114810 39 H 6.608019 8.650405 4.888182 3.492866 7.456581 40 H 5.101124 7.181671 2.519354 5.646940 6.183442 41 H 4.195578 4.527650 4.927269 10.708783 4.579678 42 H 7.135908 6.242034 8.279489 14.920596 7.138396 43 H 6.722916 6.104816 7.446186 14.699349 6.989625 44 H 3.256577 3.959818 4.084384 10.971990 4.115712 45 H 2.511937 4.184315 2.758654 9.215226 3.742741 46 H 5.628509 6.944568 2.986741 9.629657 6.651285 47 H 6.629795 7.911760 3.467920 10.535644 7.733247 48 H 6.080014 6.931683 4.176793 11.319265 6.978186 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788021 2.542721 1.564091 0.000000 15 C 5.879775 3.914626 2.559266 1.532888 0.000000 16 C 5.442575 2.965391 2.519490 1.503118 2.479308 17 C 7.204301 4.782151 4.813014 3.912257 4.670203 18 C 6.661863 4.379524 4.266508 3.668016 4.343728 19 C 10.360938 8.962799 8.925036 8.915563 9.256351 20 C 7.374866 5.359826 5.279505 4.930517 5.474338 21 C 8.368737 6.405263 6.525923 6.142995 6.763843 22 C 9.246656 7.484612 7.592213 7.340619 7.878805 23 C 9.242920 7.673311 7.625213 7.538689 7.927439 24 C 8.352199 6.826725 6.592816 6.594153 6.866877 25 C 7.375563 5.627593 5.337023 5.232401 5.557431 26 C 3.298169 2.514031 1.523566 2.534567 2.995632 27 C 3.710398 3.580683 2.532168 3.620004 3.662517 28 C 4.375666 4.720967 3.806715 4.767383 4.656429 29 C 4.688531 5.079991 4.350246 5.121793 5.096046 30 C 4.363250 4.392017 3.848212 4.420218 4.637409 31 C 3.672806 3.108364 2.562048 3.123241 3.615745 32 H 3.129314 4.453988 5.212209 6.623386 7.622731 33 H 1.081194 2.858399 3.576234 4.862504 5.899880 34 H 4.366782 2.653891 1.922022 2.480057 3.073657 35 H 4.908384 2.738586 2.167763 1.093678 2.154428 36 H 8.123981 5.740239 5.872315 4.948580 5.669753 37 H 8.615885 6.560174 6.818618 6.309548 7.041513 38 H 10.087233 8.347761 8.555194 8.272380 8.857745 39 H 8.597751 7.282575 6.933645 7.070187 7.209457 40 H 6.820382 5.136505 4.617558 4.606838 4.785552 41 H 3.993794 3.820296 2.723207 3.860305 3.814279 42 H 5.520907 6.127850 5.434079 6.172874 6.060656 43 H 5.014872 5.072938 4.697423 5.095093 5.350756 44 H 2.726356 1.091399 2.187957 2.814947 4.224993 45 H 3.301554 1.091499 2.176594 2.730008 4.173122 46 H 6.055754 4.217260 2.780182 2.167488 1.092404 47 H 6.834433 4.708816 3.511356 2.171037 1.093014 48 H 5.861768 4.237484 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451889 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860785 6.241046 5.752083 10.290049 6.760424 27 C 4.869613 7.232944 6.550397 10.525418 7.367883 28 C 6.123987 8.525268 7.902975 11.860802 8.747649 29 C 6.573550 8.983442 8.548523 12.909436 9.544155 30 C 5.868152 8.211947 7.959614 12.727809 9.090936 31 C 4.526449 6.850054 6.606923 11.486453 7.762236 32 H 6.751974 7.919927 7.032499 8.868969 7.123452 33 H 5.723516 7.622183 7.212807 11.277798 8.073485 34 H 2.436184 4.184681 3.169494 7.100539 3.779849 35 H 2.118643 4.260396 4.329889 9.798372 5.699544 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826332 2.738687 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887110 7.130767 6.272203 9.761669 6.903013 42 H 7.638111 10.050429 9.625274 13.927494 10.614807 43 H 6.513095 8.771908 8.660996 13.621295 9.867021 44 H 3.381927 5.137868 5.005720 9.878838 6.125905 45 H 2.550377 3.917347 3.530034 8.124285 4.475617 46 H 2.764064 4.794658 4.184800 8.566121 5.079877 47 H 2.689893 4.481077 4.392491 9.426405 5.577313 48 H 3.434239 5.704170 5.400072 10.234681 6.522220 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033779 9.075264 9.029454 7.920560 6.709407 27 C 8.700380 9.608581 9.363344 8.141115 7.055689 28 C 10.083192 10.991821 10.722647 9.478821 8.417629 29 C 10.843164 11.851457 11.708767 10.519763 9.377264 30 C 10.324448 11.432523 11.452554 10.358164 9.126904 31 C 8.970365 10.102096 10.183131 9.140832 7.877980 32 H 7.902000 8.349419 8.074910 7.306879 6.800032 33 H 9.095439 10.057642 10.110048 9.201433 8.145126 34 H 5.110578 6.003484 5.847820 4.729494 3.537610 35 H 6.800735 8.070154 8.398356 7.541225 6.166401 36 H 2.928706 4.249049 5.271934 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253196 9.046745 8.670205 7.395981 6.411862 42 H 11.920653 12.917993 12.746571 11.537085 10.416437 43 H 11.053946 12.214238 12.317445 11.269094 10.005226 44 H 7.092584 8.250100 8.560385 7.781454 6.545152 45 H 5.418985 6.519393 6.815974 6.094631 4.903534 46 H 6.435286 7.421493 7.300181 6.144102 4.914715 47 H 6.773057 7.928162 8.083017 7.119444 5.808720 48 H 7.826868 8.928786 8.928317 7.816189 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826806 2.429139 1.385842 0.000000 30 C 2.444122 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632364 5.619152 6.445101 7.211839 7.222895 33 H 3.133948 3.638439 4.047233 4.051556 3.593590 34 H 3.193907 3.608867 4.993670 5.875494 5.632472 35 H 2.760409 4.038206 4.995282 5.051048 4.097987 36 H 7.295012 8.309028 9.596138 10.023512 9.207195 37 H 8.337194 9.144822 10.514362 11.160478 10.517367 38 H 10.054508 10.633260 12.018609 12.848777 12.383761 39 H 8.143532 8.179328 9.463128 10.596755 10.577015 40 H 5.888140 6.118070 7.457757 8.466639 8.308288 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736122 3.983706 4.921153 4.976785 4.043466 45 H 3.459558 4.487000 5.711449 6.133490 5.428802 46 H 3.321165 3.652283 4.735103 5.441109 5.223925 47 H 4.005066 4.724222 5.637665 5.959446 5.405795 48 H 2.663179 3.187431 3.925585 4.235471 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483087 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432175 4.992600 4.943476 0.000000 35 H 2.826879 7.117657 4.779482 3.483022 0.000000 36 H 7.847479 8.722822 8.547665 5.226739 5.203741 37 H 9.140226 8.363608 9.278230 5.640300 6.814242 38 H 11.037454 9.107752 10.902355 7.027938 8.939603 39 H 9.436737 7.355990 9.471095 5.015988 8.079453 40 H 7.118476 6.432090 7.550297 2.749105 5.623589 41 H 3.368667 5.273186 4.193602 3.168544 4.519165 42 H 3.389583 7.994773 4.818577 6.929470 6.058252 43 H 2.135477 8.013883 4.107966 6.553552 4.569794 44 H 2.800636 5.152354 2.688985 3.638212 2.564079 45 H 4.101920 4.590907 3.792126 2.551070 3.022421 46 H 4.247331 7.394415 6.229627 2.649473 3.061933 47 H 4.426928 8.580168 6.823552 3.884174 2.514479 48 H 3.065670 7.872804 5.720521 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306854 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761550 4.298864 4.957516 2.473737 0.000000 41 H 8.207783 8.808584 10.093151 7.332191 5.429192 42 H 11.086557 12.243691 13.920559 11.572750 9.485727 43 H 9.717741 11.163463 13.134139 11.540354 9.228540 44 H 6.028965 7.106474 9.059770 8.294972 6.099187 45 H 4.822904 5.523274 7.340189 6.664986 4.587920 46 H 5.806159 6.871089 8.446834 6.371390 4.035793 47 H 5.371783 6.958758 8.857337 7.538844 5.152523 48 H 6.700824 8.106799 9.918424 8.081791 5.696708 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469430 5.976510 4.522253 0.000000 45 H 4.562979 7.192360 6.079090 1.773114 0.000000 46 H 3.491177 6.396892 6.059440 4.762528 4.399947 47 H 4.892510 6.874090 5.986090 4.910840 4.820447 48 H 3.549988 5.132952 4.547080 4.414825 4.733940 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307194 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9915620283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000032 0.000006 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1398 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 3048 2476. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000201 -0.000000385 -0.000000346 2 9 -0.000000098 0.000000591 -0.000000013 3 9 0.000000313 0.000001086 0.000000380 4 8 -0.000000031 0.000000451 -0.000000233 5 7 -0.000000029 -0.000000051 0.000000607 6 7 -0.000000176 -0.000000070 0.000000557 7 7 -0.000000033 0.000000274 0.000000933 8 7 0.000000072 -0.000000331 -0.000000234 9 7 -0.000000264 -0.000001079 -0.000000436 10 6 -0.000000123 0.000000034 0.000000727 11 6 0.000000014 0.000000310 0.000000781 12 6 0.000000046 0.000000285 0.000000430 13 6 0.000000077 0.000000283 0.000000152 14 6 -0.000000080 0.000000035 -0.000000152 15 6 0.000000183 0.000000300 -0.000000336 16 6 -0.000000110 -0.000000091 -0.000000169 17 6 -0.000000127 -0.000000534 -0.000000458 18 6 -0.000000118 -0.000000353 -0.000000463 19 6 -0.000000652 -0.000000915 -0.000000777 20 6 -0.000000231 -0.000000608 -0.000000416 21 6 -0.000000301 -0.000000827 -0.000000374 22 6 -0.000000233 -0.000001045 -0.000000449 23 6 -0.000000166 -0.000000863 -0.000000361 24 6 -0.000000163 -0.000000609 -0.000000318 25 6 -0.000000105 -0.000000518 -0.000000436 26 6 0.000000496 0.000000355 0.000000322 27 6 0.000000198 0.000000619 0.000000271 28 6 0.000000388 0.000000906 0.000000168 29 6 0.000000296 0.000000968 0.000000504 30 6 0.000000278 0.000000835 0.000000336 31 6 0.000000241 0.000000682 -0.000000005 32 1 -0.000000139 -0.000000047 0.000000860 33 1 0.000000016 0.000000363 0.000000783 34 1 0.000000122 -0.000000105 -0.000000052 35 1 0.000000108 0.000000015 -0.000000012 36 1 -0.000000219 -0.000000715 -0.000000504 37 1 -0.000000331 -0.000000937 -0.000000436 38 1 -0.000000432 -0.000001155 -0.000000514 39 1 -0.000000162 -0.000000468 -0.000000437 40 1 -0.000000060 -0.000000237 -0.000000376 41 1 0.000000279 0.000000522 0.000000221 42 1 0.000000426 0.000001169 0.000000456 43 1 0.000000328 0.000000872 0.000000387 44 1 0.000000079 -0.000000027 0.000000510 45 1 -0.000000053 -0.000000068 0.000000265 46 1 0.000000213 0.000000305 -0.000000421 47 1 0.000000207 0.000000257 -0.000000578 48 1 0.000000257 0.000000518 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001169 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001031 RMS 0.000000133 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= -5.18D-11 DEPred=-1.80D-11 R= 2.87D+00 Trust test= 2.87D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.17600741D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95571 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87116 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 -0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 -0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 -0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 -0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 -0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 -0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11194 -0.00000 0.00000 -0.00000 -0.00000 -3.11194 D5 1.26012 0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57247 0.00000 0.00000 0.00001 0.00001 -1.57246 D15 2.56492 0.00000 0.00000 0.00001 0.00001 2.56493 D16 0.52384 0.00000 0.00000 0.00001 0.00001 0.52385 D17 1.52623 0.00000 0.00000 0.00001 0.00001 1.52624 D18 -0.61956 0.00000 0.00000 0.00001 0.00001 -0.61956 D19 -2.66064 0.00000 0.00000 0.00001 0.00001 -2.66063 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 -0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01334 D29 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1.34150 0.00000 0.00000 0.00001 0.00001 1.34151 D67 0.30085 0.00000 0.00000 0.00001 0.00001 0.30086 D68 -2.86758 0.00000 0.00000 0.00001 0.00001 -2.86757 D69 -0.01272 -0.00000 0.00000 -0.00000 -0.00000 -0.01272 D70 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D71 3.10374 0.00000 0.00000 -0.00000 -0.00000 3.10374 D72 -0.02226 -0.00000 0.00000 -0.00000 -0.00000 -0.02226 D73 2.87518 -0.00000 0.00000 -0.00001 -0.00001 2.87516 D74 -0.26814 -0.00000 0.00000 -0.00001 -0.00001 -0.26815 D75 -0.28281 -0.00000 0.00000 -0.00001 -0.00001 -0.28282 D76 2.85707 0.00000 0.00000 -0.00001 -0.00001 2.85706 D77 3.12930 0.00000 0.00000 0.00000 0.00000 3.12930 D78 -0.03126 0.00000 0.00000 0.00000 0.00000 -0.03126 D79 -0.01059 0.00000 0.00000 -0.00000 -0.00000 -0.01059 D80 3.11204 -0.00000 0.00000 -0.00000 -0.00000 3.11204 D81 -3.13240 -0.00000 0.00000 -0.00000 -0.00000 -3.13241 D82 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D83 0.00751 -0.00000 0.00000 0.00000 0.00000 0.00751 D84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D85 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.193614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963382 7.974671 6.690755 2 9 0 -2.005710 10.809899 2.800686 3 9 0 2.376885 9.376345 -0.045198 4 8 0 1.082197 8.429146 4.468241 5 7 0 1.113728 11.197454 5.094420 6 7 0 2.110742 10.925682 5.960562 7 7 0 2.709671 12.600562 4.564305 8 7 0 -0.487490 7.381423 6.489828 9 7 0 3.762036 4.214199 11.976213 10 6 0 3.041281 11.791795 5.602513 11 6 0 1.488455 12.192836 4.270751 12 6 0 -0.111221 10.433385 5.111904 13 6 0 -0.056031 9.193823 4.178894 14 6 0 -1.351092 8.339116 4.375553 15 6 0 -1.359646 7.114140 3.454083 16 6 0 -1.472878 7.892044 5.805469 17 6 0 -2.183153 7.278325 8.048174 18 6 0 -0.863344 7.033931 7.768624 19 6 0 2.979144 4.695395 11.264644 20 6 0 0.124097 6.441114 8.680364 21 6 0 -0.114190 6.366102 10.060062 22 6 0 0.815957 5.792552 10.910349 23 6 0 2.015213 5.286107 10.390445 24 6 0 2.268736 5.363326 9.014990 25 6 0 1.329041 5.936209 8.173046 26 6 0 0.063083 9.648905 2.729768 27 6 0 1.179769 9.297354 1.971194 28 6 0 1.290971 9.730395 0.659129 29 6 0 0.322980 10.513914 0.051139 30 6 0 -0.795752 10.871937 0.795774 31 6 0 -0.904811 10.438434 2.106547 32 1 0 3.992259 11.844962 6.115352 33 1 0 0.847732 12.585391 3.493349 34 1 0 0.913494 7.994702 5.326196 35 1 0 -2.211905 8.970713 4.138448 36 1 0 -2.733209 7.070653 8.954767 37 1 0 -1.027596 6.774997 10.479586 38 1 0 0.624871 5.741275 11.976803 39 1 0 3.197446 4.972053 8.613624 40 1 0 1.520214 5.990321 7.107172 41 1 0 1.956266 8.687220 2.415420 42 1 0 0.444794 10.833886 -0.977518 43 1 0 -1.585651 11.482772 0.372742 44 1 0 -0.939444 11.086302 4.831018 45 1 0 -0.257518 10.108575 6.143633 46 1 0 -0.475124 6.499508 3.636279 47 1 0 -2.250852 6.507580 3.634399 48 1 0 -1.360425 7.421577 2.405466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907982 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638192 4.240742 4.790046 0.000000 5 N 5.436675 3.891313 5.597114 2.838419 0.000000 6 N 5.915098 5.190704 6.208094 3.085064 1.348369 7 N 7.622610 5.343374 5.635055 4.478683 2.190152 8 N 2.553891 5.260153 7.408841 2.765584 4.367282 9 N 9.343900 12.687019 13.156015 9.017592 10.155710 10 C 7.197964 5.855466 6.178387 4.053639 2.080111 11 C 6.593041 4.035195 5.229660 3.790700 1.345227 12 C 4.083242 3.012073 5.822689 2.419818 1.443817 13 C 4.030939 2.883125 4.878048 1.401433 2.494205 14 C 2.844725 3.002249 5.875091 2.436718 3.842162 15 C 3.713290 3.808275 5.596803 2.953024 5.047944 16 C 1.735557 4.222145 7.159199 2.933440 4.256978 17 C 1.713547 6.327688 9.523566 4.980243 5.912162 18 C 2.541054 6.343764 8.777346 4.077289 5.328706 19 C 8.184603 11.570416 12.255062 7.983132 9.155775 20 C 3.980310 7.628432 9.477662 4.755229 6.038305 21 C 4.696554 8.719158 10.834358 6.079141 7.036145 22 C 6.070422 9.944959 11.632028 6.965864 7.945229 23 C 6.760362 10.211981 11.214434 6.769175 7.987777 24 C 6.292555 9.303420 9.909744 5.610709 7.123339 25 C 4.977691 7.983463 8.970622 4.472276 6.099590 26 C 5.258514 2.373360 3.623314 2.355567 3.015533 27 C 6.417901 3.622586 2.346308 2.645477 3.656403 28 C 7.587002 4.076727 1.341878 4.030654 4.674985 29 C 7.831502 3.615303 2.349865 4.943020 5.150456 30 C 6.916905 2.342546 3.606890 4.793844 4.714917 31 C 5.596678 1.353438 4.065411 3.682803 3.684834 32 H 7.980675 6.930657 6.830511 4.780087 3.122100 33 H 6.782826 3.431368 5.015735 4.275483 2.135545 34 H 4.110060 4.777582 5.736055 0.976366 3.217365 35 H 2.840966 2.283578 6.222895 3.354574 4.114863 36 H 2.448669 7.237674 10.603238 6.044149 6.836058 37 H 4.420603 8.729413 11.363476 6.582075 7.289952 38 H 6.768007 10.807962 12.681159 7.988260 8.796366 39 H 7.118212 9.743897 9.749170 5.797411 7.448644 40 H 4.920740 7.362493 7.959614 3.619902 5.597378 41 H 6.556611 4.511259 2.589683 2.246035 3.766721 42 H 8.865280 4.503373 2.593572 5.987098 6.119484 43 H 7.356779 2.554235 4.507039 5.763259 5.446310 44 H 4.151770 2.309886 6.139990 3.358440 2.072981 45 H 3.489210 3.837099 6.765935 2.724381 2.041279 46 H 4.206822 4.649772 5.473885 2.615513 5.169267 47 H 3.464299 4.389205 6.571545 3.936614 5.953737 48 H 4.608588 3.471789 4.877946 3.352109 5.254441 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416298 0.000000 9 N 9.162905 11.241660 7.628250 0.000000 10 C 1.320702 1.357182 5.717599 9.927915 0.000000 11 C 2.201903 1.320524 5.654940 11.322630 2.084632 12 C 2.428929 3.599160 3.369677 10.039877 3.467599 13 C 3.296753 4.404942 2.968394 10.008620 4.285964 14 C 4.602920 5.889426 2.476519 10.046345 5.720085 15 C 5.731830 6.920459 3.169833 10.357025 6.772323 16 C 4.697803 6.419062 1.303868 8.888698 5.968827 17 C 6.008234 8.025165 2.305287 7.756521 7.324438 18 C 5.221112 7.349930 1.377438 6.859215 6.524983 19 C 8.228237 10.366234 6.483145 1.162239 9.078683 20 C 5.608515 7.846396 2.461029 5.390396 6.827366 21 C 6.522729 8.777586 3.730523 4.829849 7.698369 22 C 7.247475 9.497758 4.874884 3.508082 8.313610 23 C 7.172016 9.376963 5.086127 2.591338 8.142549 24 C 6.347779 8.507679 4.248051 3.509883 7.318951 25 C 5.513710 7.703425 2.867342 4.832066 6.620219 26 C 4.032505 4.368322 4.425230 11.345265 4.659862 27 C 4.408313 4.469452 5.183493 11.515510 4.782671 28 C 5.495992 5.049848 6.532813 12.830081 5.634714 29 C 6.187642 5.515347 7.205975 13.918365 6.311885 30 C 5.926688 5.429361 6.685878 13.787717 6.218819 31 C 4.917764 4.876459 5.360282 12.567055 5.442886 32 H 2.099795 2.149816 6.334947 9.624512 1.081753 33 H 3.230629 2.148021 6.151665 12.269026 3.144841 34 H 3.229004 5.002067 1.921693 8.162666 4.361393 35 H 5.082055 6.130177 3.320909 10.942712 6.139866 36 H 6.876800 8.915211 3.348993 7.712112 8.177501 37 H 6.891948 9.104665 4.071565 5.633662 8.093817 38 H 8.079669 10.312193 5.833895 3.489092 9.114791 39 H 6.607977 8.650378 4.888182 3.492865 7.456545 40 H 5.101101 7.181662 2.519356 5.646940 6.183425 41 H 4.195546 4.527645 4.927256 10.708757 4.579651 42 H 7.135878 6.242004 8.279487 14.920573 7.138357 43 H 6.722901 6.104789 7.446191 14.699335 6.989599 44 H 3.256578 3.959818 4.084366 10.971942 4.115713 45 H 2.511939 4.184314 2.758640 9.215175 3.742742 46 H 5.628499 6.944566 2.986748 9.629676 6.651276 47 H 6.629794 7.911760 3.467928 10.535667 7.733245 48 H 6.080005 6.931677 4.176797 11.319278 6.978175 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552439 0.000000 14 C 4.788023 2.542726 1.564092 0.000000 15 C 5.879777 3.914629 2.559266 1.532888 0.000000 16 C 5.442579 2.965393 2.519490 1.503118 2.479308 17 C 7.204308 4.782153 4.813015 3.912256 4.670203 18 C 6.661860 4.379513 4.266503 3.668015 4.343732 19 C 10.360903 8.962761 8.925021 8.915561 9.256364 20 C 7.374853 5.359805 5.279496 4.930516 5.474346 21 C 8.368717 6.405237 6.525912 6.142992 6.763851 22 C 9.246629 7.484581 7.592199 7.340616 7.878816 23 C 9.242891 7.673278 7.625200 7.538687 7.927452 24 C 8.352176 6.826695 6.592805 6.594154 6.866891 25 C 7.375548 5.627570 5.337015 5.232402 5.557443 26 C 3.298166 2.514033 1.523567 2.534570 2.995634 27 C 3.710400 3.580682 2.532166 3.620003 3.662515 28 C 4.375663 4.720968 3.806714 4.767385 4.656429 29 C 4.688522 5.079996 4.350247 5.121798 5.096049 30 C 4.363238 4.392026 3.848215 4.420227 4.637416 31 C 3.672796 3.108373 2.562051 3.123250 3.615751 32 H 3.129313 4.453988 5.212203 6.623387 7.622723 33 H 1.081194 2.858398 3.576240 4.862506 5.899885 34 H 4.366792 2.653891 1.922023 2.480060 3.073656 35 H 4.908385 2.738595 2.167765 1.093678 2.154428 36 H 8.123989 5.740242 5.872316 4.948580 5.669752 37 H 8.615865 6.560149 6.818605 6.309544 7.041517 38 H 10.087202 8.347728 8.555180 8.272377 8.857755 39 H 8.597726 7.282545 6.933634 7.070188 7.209472 40 H 6.820373 5.136486 4.617552 4.606841 4.785564 41 H 3.993801 3.820291 2.723202 3.860300 3.814272 42 H 5.520897 6.127855 5.434079 6.172880 6.060660 43 H 5.014857 5.072949 4.697427 5.095104 5.350765 44 H 2.726354 1.091399 2.187958 2.814949 4.224996 45 H 3.301553 1.091499 2.176595 2.730018 4.173129 46 H 6.055756 4.217259 2.780180 2.167488 1.092404 47 H 6.834435 4.708820 3.511356 2.171037 1.093014 48 H 5.861767 4.237488 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228159 0.000000 21 C 4.719756 3.026624 2.501583 3.716314 1.402132 22 C 5.975486 4.403888 3.772467 2.451255 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860787 6.241048 5.752080 10.290034 6.760417 27 C 4.869610 7.232940 6.550389 10.525398 7.367870 28 C 6.123987 8.525267 7.902968 11.860780 8.747638 29 C 6.573554 8.983446 8.548521 12.909417 9.544148 30 C 5.868161 8.211958 7.959617 12.727795 9.090934 31 C 4.526459 6.850065 6.606927 11.486442 7.762235 32 H 6.751986 7.919955 7.032511 8.868930 7.123450 33 H 5.723516 7.622181 7.212799 11.277765 8.073469 34 H 2.436189 4.184684 3.169493 7.100528 3.779844 35 H 2.118642 4.260395 4.329887 9.798367 5.699542 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826328 2.738688 2.728249 4.582033 2.162193 38 H 6.863798 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777510 4.032290 2.684770 4.592372 2.151113 41 H 4.887102 7.130757 6.272189 9.761645 6.902996 42 H 7.638116 10.050435 9.625273 13.927474 10.614799 43 H 6.513107 8.771923 8.661003 13.621283 9.867022 44 H 3.381922 5.137860 5.005700 9.878794 6.125876 45 H 2.550386 3.917354 3.530022 8.124238 4.475589 46 H 2.764064 4.794657 4.184805 8.566139 5.079888 47 H 2.689894 4.481076 4.392498 9.426426 5.577326 48 H 3.434239 5.704170 5.400075 10.234693 6.522227 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033769 9.075251 9.029441 7.920550 6.709400 27 C 8.700365 9.608563 9.363326 8.141099 7.055676 28 C 10.083178 10.991804 10.722628 9.478804 8.417616 29 C 10.843154 11.851443 11.708752 10.519750 9.377255 30 C 10.324443 11.432515 11.452544 10.358156 9.126901 31 C 8.970361 10.102089 10.183123 9.140827 7.877979 32 H 7.901998 8.349404 8.074882 7.306849 6.800015 33 H 9.095414 10.057612 10.110020 9.201412 8.145112 34 H 5.110573 6.003477 5.847811 4.729484 3.537602 35 H 6.800729 8.070149 8.398352 7.541223 6.166401 36 H 2.928708 4.249050 5.271934 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253177 9.046724 8.670183 7.395960 6.411843 42 H 11.920643 12.917979 12.746555 11.537071 10.416427 43 H 11.053944 12.214233 12.317437 11.269089 10.005226 44 H 7.092548 8.250060 8.560344 7.781420 6.545123 45 H 5.418954 6.519354 6.815931 6.094590 4.903501 46 H 6.435297 7.421507 7.300197 6.144119 4.914730 47 H 6.773071 7.928180 8.083036 7.119463 5.808737 48 H 7.826874 8.928795 8.928329 7.816201 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395915 2.380306 2.723563 2.395385 1.384899 32 H 5.632342 5.619115 6.445054 7.211794 7.222862 33 H 3.133956 3.638460 4.047254 4.051566 3.593588 34 H 3.193905 3.608857 4.993660 5.875488 5.632471 35 H 2.760415 4.038210 4.995289 5.051059 4.098001 36 H 7.295015 8.309025 9.596138 10.023518 9.207208 37 H 8.337183 9.144807 10.514348 11.160469 10.517362 38 H 10.054494 10.633242 12.018590 12.848762 12.383751 39 H 8.143522 8.179311 9.463111 10.596741 10.577006 40 H 5.888136 6.118059 7.457746 8.466632 8.308287 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411299 3.870226 3.380502 2.164484 1.084442 44 H 2.736133 3.983716 4.921168 4.976805 4.043488 45 H 3.459560 4.486995 5.711446 6.133495 5.428814 46 H 3.321164 3.652276 4.735097 5.441107 5.223927 47 H 4.005069 4.724220 5.637666 5.959453 5.405805 48 H 2.663182 3.187431 3.925587 4.235476 3.849020 31 32 33 34 35 31 C 0.000000 32 H 6.483065 0.000000 33 H 3.099041 4.160671 0.000000 34 H 4.432178 4.992601 4.943488 0.000000 35 H 2.826893 7.117662 4.779480 3.483025 0.000000 36 H 7.847490 8.722856 8.547663 5.226742 5.203741 37 H 9.140221 8.363614 9.278202 5.640296 6.814235 38 H 11.037445 9.107739 10.902320 7.027931 8.939596 39 H 9.436731 7.355948 9.471076 5.015977 8.079453 40 H 7.118477 6.432071 7.550291 2.749096 5.623591 41 H 3.368667 5.273149 4.193628 3.168528 4.519164 42 H 3.389583 7.994722 4.818587 6.929463 6.058264 43 H 2.135477 8.013852 4.107957 6.553554 4.569811 44 H 2.800657 5.152355 2.688981 3.638210 2.564085 45 H 4.101934 4.590909 3.792124 2.551064 3.022437 46 H 4.247334 7.394402 6.229634 2.649468 3.061933 47 H 4.426937 8.580164 6.823555 3.884173 2.514479 48 H 3.065675 7.872789 5.720526 3.745643 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306859 0.000000 38 H 4.709209 2.457822 0.000000 39 H 6.300252 4.958166 4.303582 0.000000 40 H 4.761547 4.298864 4.957516 2.473737 0.000000 41 H 8.207772 8.808564 10.093129 7.332170 5.429175 42 H 11.086564 12.243682 13.920544 11.572734 9.485719 43 H 9.717758 11.163461 13.134132 11.540347 9.228541 44 H 6.028958 7.106437 9.059726 8.294939 6.099166 45 H 4.822913 5.523246 7.340149 6.664944 4.587892 46 H 5.806158 6.871097 8.446848 6.371409 4.035808 47 H 5.371782 6.958769 8.857354 7.538865 5.152539 48 H 6.700822 8.106803 9.918432 8.081805 5.696719 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469435 5.976531 4.522278 0.000000 45 H 4.562966 7.192365 6.079107 1.773114 0.000000 46 H 3.491166 6.396890 6.059444 4.762528 4.399947 47 H 4.892503 6.874097 5.986103 4.910844 4.820457 48 H 3.549985 5.132958 4.547087 4.414832 4.733947 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307191 0.0724263 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9921737993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000034 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2451 1407. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1519. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2451 1407. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 0.000000049 -0.000000244 -0.000000360 2 9 0.000000416 0.000000221 0.000000507 3 9 0.000000493 0.000001030 0.000000229 4 8 0.000000191 -0.000000105 0.000000367 5 7 -0.000000068 0.000000239 0.000000480 6 7 -0.000000021 -0.000000006 0.000000585 7 7 -0.000000055 0.000000186 0.000000915 8 7 -0.000000174 -0.000000076 -0.000000326 9 7 -0.000000471 -0.000001118 -0.000000599 10 6 -0.000000080 0.000000060 0.000000882 11 6 -0.000000061 0.000000181 0.000000735 12 6 -0.000000109 -0.000000219 0.000000185 13 6 0.000000075 0.000000166 0.000000031 14 6 0.000000277 0.000000290 -0.000000161 15 6 0.000000202 0.000000337 -0.000000442 16 6 0.000000121 -0.000000147 -0.000000335 17 6 -0.000000208 -0.000000546 -0.000000386 18 6 -0.000000161 -0.000000568 -0.000000233 19 6 -0.000000099 -0.000000990 -0.000000291 20 6 -0.000000140 -0.000000572 -0.000000380 21 6 -0.000000283 -0.000000879 -0.000000448 22 6 -0.000000386 -0.000000936 -0.000000499 23 6 -0.000000357 -0.000000871 -0.000000522 24 6 -0.000000214 -0.000000581 -0.000000477 25 6 -0.000000128 -0.000000427 -0.000000364 26 6 -0.000000165 0.000000641 0.000000021 27 6 0.000000291 0.000000703 0.000000136 28 6 0.000000259 0.000000897 0.000000445 29 6 0.000000421 0.000001006 0.000000196 30 6 0.000000304 0.000000795 0.000000352 31 6 0.000000137 0.000000466 0.000000564 32 1 -0.000000148 0.000000017 0.000000908 33 1 0.000000058 0.000000388 0.000000772 34 1 -0.000000073 0.000000224 -0.000000083 35 1 0.000000064 0.000000341 -0.000000228 36 1 -0.000000228 -0.000000734 -0.000000489 37 1 -0.000000341 -0.000000966 -0.000000415 38 1 -0.000000414 -0.000001198 -0.000000468 39 1 -0.000000132 -0.000000512 -0.000000430 40 1 -0.000000056 -0.000000294 -0.000000370 41 1 0.000000169 0.000000689 0.000000074 42 1 0.000000423 0.000001184 0.000000399 43 1 0.000000277 0.000000875 0.000000398 44 1 -0.000000132 0.000000196 0.000000206 45 1 -0.000000153 -0.000000217 0.000000222 46 1 0.000000176 0.000000316 -0.000000440 47 1 0.000000182 0.000000263 -0.000000548 48 1 0.000000271 0.000000497 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001198 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001156 RMS 0.000000147 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= 6.46D-11 DEPred=-2.19D-11 R=-2.94D+00 Trust test=-2.94D+00 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.63307029D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06245 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95571 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91821 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00001 0.00001 1.87116 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89045 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 -0.00000 0.00000 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3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.580477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963365 7.974704 6.690763 2 9 0 -2.005712 10.809880 2.800690 3 9 0 2.376876 9.376347 -0.045215 4 8 0 1.082210 8.429160 4.468248 5 7 0 1.113724 11.197470 5.094415 6 7 0 2.110723 10.925714 5.960579 7 7 0 2.709672 12.600574 4.564308 8 7 0 -0.487480 7.381429 6.489833 9 7 0 3.762015 4.214144 11.976209 10 6 0 3.041266 11.791825 5.602535 11 6 0 1.488463 12.192840 4.270738 12 6 0 -0.111224 10.433398 5.111889 13 6 0 -0.056021 9.193829 4.178891 14 6 0 -1.351079 8.339120 4.375555 15 6 0 -1.359630 7.114137 3.454093 16 6 0 -1.472865 7.892056 5.805473 17 6 0 -2.183141 7.278352 8.048183 18 6 0 -0.863335 7.033943 7.768631 19 6 0 2.979130 4.695355 11.264642 20 6 0 0.124101 6.441115 8.680368 21 6 0 -0.114189 6.366095 10.060066 22 6 0 0.815953 5.792532 10.910350 23 6 0 2.015205 5.286081 10.390446 24 6 0 2.268732 5.363308 9.014991 25 6 0 1.329042 5.936204 8.173050 26 6 0 0.063087 9.648902 2.729762 27 6 0 1.179772 9.297356 1.971184 28 6 0 1.290963 9.730392 0.659117 29 6 0 0.322963 10.513900 0.051128 30 6 0 -0.795768 10.871919 0.795767 31 6 0 -0.904816 10.438420 2.106543 32 1 0 3.992233 11.845004 6.115391 33 1 0 0.847753 12.585382 3.493318 34 1 0 0.913504 7.994722 5.326206 35 1 0 -2.211892 8.970713 4.138444 36 1 0 -2.733197 7.070690 8.954778 37 1 0 -1.027594 6.774992 10.479592 38 1 0 0.624864 5.741248 11.976804 39 1 0 3.197439 4.972031 8.613624 40 1 0 1.520217 5.990322 7.107177 41 1 0 1.956277 8.687231 2.415409 42 1 0 0.444769 10.833868 -0.977531 43 1 0 -1.585674 11.482745 0.372738 44 1 0 -0.939444 11.086312 4.830986 45 1 0 -0.257534 10.108596 6.143619 46 1 0 -0.475107 6.499508 3.636294 47 1 0 -2.250836 6.507577 3.634413 48 1 0 -1.360409 7.421567 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907953 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638187 4.240736 4.790060 0.000000 5 N 5.436653 3.891308 5.597128 2.838418 0.000000 6 N 5.915066 5.190699 6.208135 3.085072 1.348369 7 N 7.622588 5.343387 5.635077 4.478678 2.190152 8 N 2.553890 5.260141 7.408852 2.765587 4.367288 9 N 9.343900 12.687023 13.156048 9.017604 10.155755 10 C 7.197933 5.855470 6.178432 4.053643 2.080111 11 C 6.593024 4.035205 5.229661 3.790691 1.345227 12 C 4.083225 3.012053 5.822690 2.419819 1.443817 13 C 4.030932 2.883115 4.878051 1.401434 2.494206 14 C 2.844724 3.002233 5.875091 2.436718 3.842158 15 C 3.713297 3.808264 5.596805 2.953028 5.047944 16 C 1.735557 4.222126 7.159203 2.933438 4.256971 17 C 1.713547 6.327666 9.523573 4.980242 5.912152 18 C 2.541054 6.343750 8.777358 4.077291 5.328709 19 C 8.184604 11.570418 12.255092 7.983144 9.155815 20 C 3.980310 7.628423 9.477679 4.755234 6.038321 21 C 4.696555 8.719153 10.834377 6.079148 7.036167 22 C 6.070422 9.944957 11.632052 6.965873 7.945258 23 C 6.760362 10.211980 11.214460 6.769184 7.987811 24 C 6.292555 9.303416 9.909769 5.610718 7.123370 25 C 4.977691 7.983455 8.970642 4.472283 6.099612 26 C 5.258506 2.373358 3.623314 2.355571 3.015541 27 C 6.417899 3.622585 2.346308 2.645489 3.656414 28 C 7.586996 4.076726 1.341879 4.030666 4.674998 29 C 7.831489 3.615304 2.349865 4.943030 5.150467 30 C 6.916886 2.342547 3.606890 4.793848 4.714925 31 C 5.596660 1.353438 4.065411 3.682804 3.684839 32 H 7.980640 6.930662 6.830572 4.780094 3.122100 33 H 6.782819 3.431385 5.015709 4.275469 2.135545 34 H 4.110052 4.777569 5.736071 0.976365 3.217360 35 H 2.840965 2.283557 6.222889 3.354573 4.114857 36 H 2.448669 7.237650 10.603244 6.044148 6.836045 37 H 4.420604 8.729409 11.363495 6.582081 7.289971 38 H 6.768008 10.807961 12.681184 7.988269 8.796398 39 H 7.118212 9.743894 9.749196 5.797420 7.448677 40 H 4.920740 7.362483 7.959632 3.619907 5.597396 41 H 6.556617 4.511257 2.589683 2.246050 3.766732 42 H 8.865266 4.503375 2.593573 5.987108 6.119496 43 H 7.356754 2.554237 4.507039 5.763262 5.446317 44 H 4.151763 2.309858 6.139975 3.358440 2.072981 45 H 3.489181 3.837069 6.765942 2.724387 2.041280 46 H 4.206829 4.649763 5.473895 2.615520 5.169269 47 H 3.464309 4.389190 6.571547 3.936618 5.953735 48 H 4.608593 3.471783 4.877945 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416299 0.000000 9 N 9.162955 11.241704 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927963 0.000000 11 C 2.201903 1.320524 5.654945 11.322672 2.084633 12 C 2.428930 3.599160 3.369690 10.039919 3.467600 13 C 3.296759 4.404942 2.968400 10.008637 4.285969 14 C 4.602917 5.889425 2.476519 10.046347 5.720083 15 C 5.731835 6.920461 3.169828 10.357010 6.772329 16 C 4.697791 6.419054 1.303868 8.888699 5.968815 17 C 6.008211 8.025151 2.305287 7.756522 7.324415 18 C 5.221106 7.349928 1.377439 6.859216 6.524976 19 C 8.228280 10.366271 6.483146 1.162239 9.078723 20 C 5.608525 7.846405 2.461030 5.390397 6.827372 21 C 6.522742 8.777601 3.730525 4.829850 7.698378 22 C 7.247498 9.497782 4.874885 3.508083 8.313630 23 C 7.172050 9.376992 5.086128 2.591339 8.142579 24 C 6.347815 8.507704 4.248051 3.509883 7.318982 25 C 5.513734 7.703440 2.867341 4.832066 6.620238 26 C 4.032523 4.368334 4.425233 11.345283 4.659881 27 C 4.408343 4.469467 5.183502 11.515535 4.782702 28 C 5.496026 5.049871 6.532820 12.830108 5.634753 29 C 6.187672 5.515377 7.205977 13.918389 6.311923 30 C 5.926707 5.429388 6.685876 13.787734 6.218848 31 C 4.917776 4.876478 5.360279 12.567069 5.442905 32 H 2.099795 2.149816 6.334945 9.624562 1.081753 33 H 3.230629 2.148021 6.151672 12.269066 3.144841 34 H 3.229005 5.002057 1.921695 8.162679 4.361389 35 H 5.082047 6.130175 3.320911 10.942718 6.139861 36 H 6.876773 8.915193 3.348994 7.712112 8.177473 37 H 6.891952 9.104677 4.071568 5.633663 8.093820 38 H 8.079693 10.312220 5.833897 3.489092 9.114811 39 H 6.608021 8.650407 4.888181 3.492866 7.456584 40 H 5.101126 7.181673 2.519354 5.646940 6.183444 41 H 4.195580 4.527651 4.927271 10.708785 4.579681 42 H 7.135910 6.242036 8.279490 14.920598 7.138399 43 H 6.722916 6.104818 7.446185 14.699349 6.989626 44 H 3.256577 3.959818 4.084385 10.971992 4.115712 45 H 2.511937 4.184315 2.758655 9.215229 3.742741 46 H 5.628509 6.944569 2.986741 9.629656 6.651286 47 H 6.629795 7.911761 3.467920 10.535643 7.733247 48 H 6.080014 6.931684 4.176793 11.319264 6.978187 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788021 2.542721 1.564091 0.000000 15 C 5.879775 3.914626 2.559266 1.532888 0.000000 16 C 5.442574 2.965391 2.519490 1.503118 2.479308 17 C 7.204301 4.782151 4.813014 3.912257 4.670203 18 C 6.661863 4.379525 4.266508 3.668016 4.343728 19 C 10.360940 8.962801 8.925037 8.915563 9.256350 20 C 7.374867 5.359827 5.279505 4.930517 5.474337 21 C 8.368738 6.405265 6.525924 6.142995 6.763842 22 C 9.246657 7.484614 7.592213 7.340619 7.878805 23 C 9.242922 7.673313 7.625214 7.538689 7.927439 24 C 8.352201 6.826727 6.592817 6.594153 6.866877 25 C 7.375564 5.627595 5.337024 5.232401 5.557431 26 C 3.298170 2.514030 1.523566 2.534567 2.995632 27 C 3.710399 3.580683 2.532168 3.620004 3.662517 28 C 4.375667 4.720967 3.806715 4.767383 4.656429 29 C 4.688532 5.079990 4.350246 5.121792 5.096045 30 C 4.363251 4.392016 3.848212 4.420217 4.637408 31 C 3.672807 3.108362 2.562047 3.123240 3.615744 32 H 3.129314 4.453988 5.212209 6.623386 7.622732 33 H 1.081194 2.858399 3.576234 4.862504 5.899881 34 H 4.366782 2.653891 1.922022 2.480057 3.073658 35 H 4.908384 2.738585 2.167763 1.093678 2.154428 36 H 8.123981 5.740239 5.872315 4.948580 5.669753 37 H 8.615886 6.560175 6.818618 6.309549 7.041512 38 H 10.087234 8.347763 8.555195 8.272380 8.857744 39 H 8.597753 7.282577 6.933646 7.070187 7.209456 40 H 6.820383 5.136507 4.617559 4.606838 4.785551 41 H 3.993794 3.820297 2.723207 3.860306 3.814279 42 H 5.520908 6.127850 5.434079 6.172874 6.060656 43 H 5.014873 5.072937 4.697422 5.095092 5.350755 44 H 2.726355 1.091399 2.187957 2.814947 4.224992 45 H 3.301554 1.091499 2.176594 2.730007 4.173122 46 H 6.055754 4.217260 2.780182 2.167488 1.092404 47 H 6.834433 4.708815 3.511355 2.171037 1.093014 48 H 5.861768 4.237484 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860784 6.241045 5.752083 10.290050 6.760425 27 C 4.869613 7.232944 6.550398 10.525420 7.367884 28 C 6.123987 8.525268 7.902976 11.860805 8.747651 29 C 6.573549 8.983441 8.548523 12.909438 9.544156 30 C 5.868151 8.211946 7.959613 12.727810 9.090936 31 C 4.526448 6.850053 6.606922 11.486454 7.762235 32 H 6.751973 7.919926 7.032499 8.868971 7.123452 33 H 5.723516 7.622183 7.212807 11.277800 8.073486 34 H 2.436184 4.184681 3.169494 7.100540 3.779849 35 H 2.118643 4.260396 4.329889 9.798372 5.699544 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826332 2.738687 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887111 7.130769 6.272205 9.761672 6.903016 42 H 7.638110 10.050429 9.625274 13.927496 10.614807 43 H 6.513094 8.771907 8.660995 13.621295 9.867020 44 H 3.381928 5.137869 5.005721 9.878840 6.125906 45 H 2.550377 3.917347 3.530035 8.124288 4.475618 46 H 2.764064 4.794658 4.184800 8.566121 5.079877 47 H 2.689893 4.481077 4.392491 9.426404 5.577312 48 H 3.434239 5.704170 5.400072 10.234681 6.522220 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033779 9.075265 9.029455 7.920561 6.709408 27 C 8.700382 9.608582 9.363346 8.141117 7.055690 28 C 10.083194 10.991823 10.722649 9.478823 8.417631 29 C 10.843165 11.851458 11.708769 10.519765 9.377265 30 C 10.324448 11.432524 11.452555 10.358165 9.126905 31 C 8.970365 10.102096 10.183132 9.140833 7.877981 32 H 7.902000 8.349419 8.074912 7.306881 6.800033 33 H 9.095441 10.057643 10.110050 9.201435 8.145127 34 H 5.110578 6.003485 5.847821 4.729495 3.537611 35 H 6.800735 8.070154 8.398357 7.541225 6.166401 36 H 2.928706 4.249049 5.271935 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253198 9.046748 8.670208 7.395984 6.411864 42 H 11.920654 12.917994 12.746573 11.537087 10.416438 43 H 11.053945 12.214238 12.317445 11.269095 10.005226 44 H 7.092586 8.250103 8.560387 7.781456 6.545153 45 H 5.418987 6.519395 6.815976 6.094633 4.903536 46 H 6.435286 7.421492 7.300180 6.144102 4.914715 47 H 6.773057 7.928162 8.083016 7.119443 5.808720 48 H 7.826867 8.928786 8.928317 7.816189 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826806 2.429139 1.385842 0.000000 30 C 2.444122 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632366 5.619154 6.445105 7.211842 7.222897 33 H 3.133949 3.638439 4.047233 4.051557 3.593591 34 H 3.193907 3.608868 4.993671 5.875495 5.632472 35 H 2.760409 4.038206 4.995281 5.051047 4.097985 36 H 7.295012 8.309029 9.596138 10.023512 9.207194 37 H 8.337194 9.144823 10.514363 11.160479 10.517367 38 H 10.054508 10.633262 12.018611 12.848778 12.383762 39 H 8.143533 8.179330 9.463131 10.596757 10.577016 40 H 5.888141 6.118072 7.457759 8.466640 8.308289 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736121 3.983705 4.921151 4.976783 4.043464 45 H 3.459558 4.487001 5.711449 6.133489 5.428800 46 H 3.321165 3.652283 4.735103 5.441110 5.223925 47 H 4.005066 4.724222 5.637665 5.959446 5.405794 48 H 2.663179 3.187431 3.925585 4.235471 3.849013 31 32 33 34 35 31 C 0.000000 32 H 6.483088 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432175 4.992600 4.943476 0.000000 35 H 2.826877 7.117657 4.779482 3.483021 0.000000 36 H 7.847478 8.722821 8.547665 5.226739 5.203741 37 H 9.140226 8.363607 9.278231 5.640301 6.814243 38 H 11.037454 9.107753 10.902357 7.027938 8.939603 39 H 9.436738 7.355992 9.471097 5.015989 8.079453 40 H 7.118476 6.432092 7.550298 2.749106 5.623589 41 H 3.368667 5.273188 4.193602 3.168546 4.519165 42 H 3.389583 7.994776 4.818577 6.929471 6.058251 43 H 2.135477 8.013885 4.107967 6.553552 4.569792 44 H 2.800634 5.152354 2.688985 3.638212 2.564078 45 H 4.101919 4.590907 3.792126 2.551070 3.022419 46 H 4.247331 7.394415 6.229628 2.649473 3.061933 47 H 4.426927 8.580168 6.823553 3.884175 2.514479 48 H 3.065670 7.872805 5.720522 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306854 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761550 4.298864 4.957516 2.473737 0.000000 41 H 8.207784 8.808586 10.093153 7.332194 5.429194 42 H 11.086557 12.243692 13.920561 11.572752 9.485728 43 H 9.717739 11.163462 13.134139 11.540354 9.228540 44 H 6.028966 7.106476 9.059773 8.294974 6.099188 45 H 4.822903 5.523275 7.340191 6.664988 4.587922 46 H 5.806159 6.871088 8.446834 6.371389 4.035792 47 H 5.371783 6.958758 8.857336 7.538843 5.152522 48 H 6.700823 8.106799 9.918423 8.081790 5.696708 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469430 5.976508 4.522250 0.000000 45 H 4.562980 7.192359 6.079088 1.773115 0.000000 46 H 3.491178 6.396893 6.059440 4.762528 4.399947 47 H 4.892511 6.874090 5.986089 4.910840 4.820447 48 H 3.549987 5.132952 4.547079 4.414824 4.733940 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307195 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9915314635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000036 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3010 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1615 1399. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000266 -0.000000393 -0.000000337 2 9 -0.000000208 0.000000650 -0.000000034 3 9 0.000000275 0.000001096 0.000000414 4 8 -0.000000042 0.000000517 -0.000000314 5 7 -0.000000016 -0.000000077 0.000000630 6 7 -0.000000203 -0.000000083 0.000000545 7 7 -0.000000032 0.000000287 0.000000922 8 7 0.000000062 -0.000000362 -0.000000163 9 7 -0.000000299 -0.000001041 -0.000000471 10 6 -0.000000135 0.000000031 0.000000722 11 6 0.000000025 0.000000313 0.000000786 12 6 0.000000083 0.000000346 0.000000464 13 6 0.000000067 0.000000291 0.000000182 14 6 -0.000000116 -0.000000002 -0.000000172 15 6 0.000000179 0.000000297 -0.000000322 16 6 -0.000000076 -0.000000098 -0.000000142 17 6 -0.000000071 -0.000000545 -0.000000445 18 6 -0.000000086 -0.000000328 -0.000000545 19 6 -0.000000388 -0.000001103 -0.000000535 20 6 -0.000000257 -0.000000608 -0.000000420 21 6 -0.000000314 -0.000000803 -0.000000462 22 6 -0.000000420 -0.000000969 -0.000000377 23 6 -0.000000254 -0.000000798 -0.000000442 24 6 -0.000000138 -0.000000586 -0.000000531 25 6 -0.000000190 -0.000000483 -0.000000442 26 6 0.000000537 0.000000323 0.000000394 27 6 0.000000218 0.000000605 0.000000258 28 6 0.000000388 0.000000932 0.000000093 29 6 0.000000278 0.000000954 0.000000573 30 6 0.000000303 0.000000832 0.000000312 31 6 0.000000304 0.000000704 -0.000000148 32 1 -0.000000133 -0.000000050 0.000000858 33 1 0.000000011 0.000000361 0.000000780 34 1 0.000000131 -0.000000150 -0.000000029 35 1 0.000000106 -0.000000012 0.000000011 36 1 -0.000000222 -0.000000710 -0.000000512 37 1 -0.000000313 -0.000000947 -0.000000427 38 1 -0.000000414 -0.000001169 -0.000000469 39 1 -0.000000116 -0.000000489 -0.000000424 40 1 -0.000000047 -0.000000240 -0.000000353 41 1 0.000000296 0.000000499 0.000000248 42 1 0.000000424 0.000001163 0.000000476 43 1 0.000000336 0.000000866 0.000000394 44 1 0.000000093 -0.000000047 0.000000540 45 1 -0.000000043 -0.000000056 0.000000267 46 1 0.000000220 0.000000303 -0.000000418 47 1 0.000000209 0.000000256 -0.000000580 48 1 0.000000255 0.000000522 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001169 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001299 RMS 0.000000164 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -1.09D-11 DEPred=-2.58D-11 R= 4.23D-01 Trust test= 4.23D-01 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-3.24063585D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Quartic linear search produced a step of -0.35143. Iteration 1 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 -0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 -0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 -0.00000 0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 0.00000 1.84506 R7 2.54805 -0.00000 -0.00000 0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 -0.00000 0.00000 2.54211 R9 2.72842 -0.00000 -0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 -0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 -0.00000 0.00000 2.46395 R14 2.60298 -0.00000 -0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 -0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06245 -0.00000 -0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 -0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 -0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 -0.00000 0.00000 0.00000 2.59091 R30 2.04195 -0.00000 -0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 -0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 -0.00000 0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 -0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 -0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 -0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 -0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 -0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 -0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 -0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 -0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 -0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 -0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 -0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 -0.00000 0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 -0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 -0.00000 -0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 -0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 -0.00000 0.00000 1.90088 A17 1.85734 0.00000 -0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 -0.00000 -0.00000 -0.00000 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1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 -0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 -0.00000 -0.00000 0.00000 0.00000 2.24828 A45 1.98995 0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 -0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 -0.00000 -0.00000 0.00000 0.00000 2.20493 A48 2.11543 -0.00000 -0.00000 0.00000 0.00000 2.11543 A49 2.09285 -0.00000 -0.00000 0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 -0.00000 0.00000 0.00000 2.10862 A52 2.09823 -0.00000 -0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 -0.00000 -0.00000 0.00000 -0.00000 2.09049 A55 2.10022 0.00000 -0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 0.00000 -0.00000 0.00000 0.00000 2.09383 A58 2.09598 -0.00000 -0.00000 0.00000 -0.00000 2.09598 A59 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 -0.00000 -0.00000 0.00000 0.00000 2.09057 A61 2.09254 0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 -0.00000 0.00000 2.10007 A63 2.10836 -0.00000 -0.00000 0.00000 0.00000 2.10836 A64 2.08227 -0.00000 0.00000 -0.00000 0.00000 2.08227 A65 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 -0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 -0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 -0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 -0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 -0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 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-0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 -0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.309643D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963366 7.974716 6.690770 2 9 0 -2.005720 10.809883 2.800675 3 9 0 2.376881 9.376343 -0.045207 4 8 0 1.082203 8.429165 4.468246 5 7 0 1.113720 11.197465 5.094422 6 7 0 2.110713 10.925703 5.960591 7 7 0 2.709682 12.600556 4.564321 8 7 0 -0.487485 7.381426 6.489829 9 7 0 3.762027 4.214154 11.976199 10 6 0 3.041264 11.791806 5.602550 11 6 0 1.488470 12.192831 4.270745 12 6 0 -0.111232 10.433400 5.111890 13 6 0 -0.056030 9.193832 4.178890 14 6 0 -1.351086 8.339118 4.375554 15 6 0 -1.359631 7.114135 3.454094 16 6 0 -1.472870 7.892056 5.805473 17 6 0 -2.183139 7.278366 8.048188 18 6 0 -0.863336 7.033947 7.768630 19 6 0 2.979139 4.695362 11.264633 20 6 0 0.124101 6.441118 8.680366 21 6 0 -0.114190 6.366087 10.060062 22 6 0 0.815954 5.792526 10.910345 23 6 0 2.015211 5.286086 10.390439 24 6 0 2.268739 5.363323 9.014985 25 6 0 1.329047 5.936218 8.173046 26 6 0 0.063081 9.648904 2.729761 27 6 0 1.179769 9.297356 1.971188 28 6 0 1.290965 9.730389 0.659120 29 6 0 0.322969 10.513897 0.051126 30 6 0 -0.795765 10.871917 0.795760 31 6 0 -0.904819 10.438422 2.106536 32 1 0 3.992229 11.844978 6.115411 33 1 0 0.847767 12.585376 3.493321 34 1 0 0.913498 7.994722 5.326201 35 1 0 -2.211902 8.970708 4.138443 36 1 0 -2.733192 7.070712 8.954787 37 1 0 -1.027598 6.774975 10.479590 38 1 0 0.624864 5.741234 11.976798 39 1 0 3.197450 4.972054 8.613617 40 1 0 1.520223 5.990343 7.107174 41 1 0 1.956271 8.687231 2.415417 42 1 0 0.444779 10.833863 -0.977533 43 1 0 -1.585669 11.482744 0.372726 44 1 0 -0.939447 11.086319 4.830983 45 1 0 -0.257550 10.108599 6.143619 46 1 0 -0.475106 6.499509 3.636296 47 1 0 -2.250835 6.507572 3.634412 48 1 0 -1.360410 7.421564 2.405475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907963 0.000000 3 F 8.709545 5.418604 0.000000 4 O 4.638185 4.240740 4.790051 0.000000 5 N 5.436641 3.891323 5.597128 2.838410 0.000000 6 N 5.915045 5.190713 6.208137 3.085065 1.348369 7 N 7.622575 5.343404 5.635073 4.478663 2.190152 8 N 2.553891 5.260154 7.408845 2.765588 4.367284 9 N 9.343901 12.687032 13.156025 9.017601 10.155737 10 C 7.197914 5.855486 6.178432 4.053630 2.080111 11 C 6.593016 4.035222 5.229657 3.790678 1.345227 12 C 4.083216 3.012065 5.822690 2.419819 1.443817 13 C 4.030928 2.883121 4.878049 1.401434 2.494205 14 C 2.844725 3.002244 5.875091 2.436718 3.842159 15 C 3.713305 3.808273 5.596803 2.953026 5.047942 16 C 1.735558 4.222139 7.159200 2.933438 4.256967 17 C 1.713547 6.327676 9.523567 4.980239 5.912135 18 C 2.541054 6.343762 8.777350 4.077289 5.328697 19 C 8.184604 11.570427 12.255072 7.983141 9.155798 20 C 3.980310 7.628434 9.477667 4.755233 6.038309 21 C 4.696554 8.719169 10.834368 6.079149 7.036160 22 C 6.070422 9.944972 11.632039 6.965873 7.945249 23 C 6.760363 10.211990 11.214442 6.769182 7.987796 24 C 6.292556 9.303422 9.909748 5.610712 7.123348 25 C 4.977692 7.983461 8.970624 4.472277 6.099591 26 C 5.258505 2.373360 3.623314 2.355569 3.015544 27 C 6.417897 3.622586 2.346308 2.645482 3.656415 28 C 7.586997 4.076726 1.341878 4.030659 4.675001 29 C 7.831494 3.615303 2.349865 4.943024 5.150474 30 C 6.916893 2.342546 3.606890 4.793846 4.714935 31 C 5.596665 1.353438 4.065411 3.682804 3.684848 32 H 7.980618 6.930677 6.830572 4.780082 3.122100 33 H 6.782816 3.431402 5.015701 4.275456 2.135545 34 H 4.110051 4.777578 5.736060 0.976365 3.217355 35 H 2.840963 2.283572 6.222893 3.354574 4.114863 36 H 2.448668 7.237659 10.603238 6.044144 6.836025 37 H 4.420603 8.729429 11.363491 6.582086 7.289972 38 H 6.768007 10.807978 12.681174 7.988271 8.796393 39 H 7.118213 9.743896 9.749170 5.797412 7.448651 40 H 4.920742 7.362484 7.959611 3.619897 5.597368 41 H 6.556611 4.511258 2.589683 2.246041 3.766727 42 H 8.865272 4.503374 2.593572 5.987102 6.119504 43 H 7.356765 2.554236 4.507039 5.763260 5.446329 44 H 4.151763 2.309871 6.139973 3.358439 2.072980 45 H 3.489165 3.837078 6.765943 2.724391 2.041280 46 H 4.206837 4.649770 5.473890 2.615516 5.169264 47 H 3.464323 4.389201 6.571545 3.936615 5.953734 48 H 4.608601 3.471789 4.877944 3.352110 5.254444 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426356 6.416290 0.000000 9 N 9.162928 11.241668 7.628250 0.000000 10 C 1.320702 1.357182 5.717586 9.927925 0.000000 11 C 2.201904 1.320524 5.654941 11.322648 2.084633 12 C 2.428929 3.599160 3.369693 10.039915 3.467599 13 C 3.296757 4.404939 2.968402 10.008634 4.285966 14 C 4.602913 5.889424 2.476518 10.046345 5.720079 15 C 5.731829 6.920457 3.169822 10.357004 6.772322 16 C 4.697780 6.419047 1.303868 8.888698 5.968805 17 C 6.008185 8.025131 2.305286 7.756523 7.324388 18 C 5.221085 7.349911 1.377438 6.859216 6.524954 19 C 8.228255 10.366238 6.483145 1.162239 9.078688 20 C 5.608502 7.846383 2.461029 5.390397 6.827346 21 C 6.522726 8.777587 3.730526 4.829850 7.698359 22 C 7.247480 9.497763 4.874886 3.508083 8.313606 23 C 7.172026 9.376962 5.086127 2.591339 8.142546 24 C 6.347784 8.507666 4.248049 3.509884 7.318941 25 C 5.513703 7.703406 2.867339 4.832066 6.620200 26 C 4.032528 4.368336 4.425234 11.345278 4.659885 27 C 4.408345 4.469463 5.183498 11.515522 4.782702 28 C 5.496031 5.049872 6.532816 12.830092 5.634757 29 C 6.187680 5.515385 7.205977 13.918377 6.311932 30 C 5.926718 5.429401 6.685881 13.787730 6.218860 31 C 4.917786 4.876489 5.360285 12.567068 5.442916 32 H 2.099795 2.149816 6.334929 9.624515 1.081753 33 H 3.230629 2.148021 6.151671 12.269045 3.144841 34 H 3.228997 5.002044 1.921696 8.162675 4.361377 35 H 5.082049 6.130183 3.320911 10.942716 6.139866 36 H 6.876742 8.915169 3.348994 7.712115 8.177442 37 H 6.891943 9.104672 4.071571 5.633662 8.093809 38 H 8.079678 10.312205 5.833898 3.489092 9.114792 39 H 6.607986 8.650362 4.888178 3.492866 7.456536 40 H 5.101089 7.181632 2.519348 5.646940 6.183400 41 H 4.195577 4.527641 4.927262 10.708768 4.579674 42 H 7.135919 6.242045 8.279489 14.920585 7.138409 43 H 6.722929 6.104835 7.446192 14.699348 6.989642 44 H 3.256576 3.959818 4.084395 10.971993 4.115712 45 H 2.511937 4.184315 2.758660 9.215230 3.742741 46 H 5.628499 6.944557 2.986734 9.629648 6.651272 47 H 6.629788 7.911758 3.467915 10.535638 7.733240 48 H 6.080011 6.931682 4.176789 11.319257 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788023 2.542724 1.564091 0.000000 15 C 5.879775 3.914627 2.559266 1.532888 0.000000 16 C 5.442572 2.965391 2.519490 1.503118 2.479308 17 C 7.204287 4.782143 4.813010 3.912256 4.670208 18 C 6.661852 4.379522 4.266507 3.668016 4.343727 19 C 10.360918 8.962797 8.925034 8.915561 9.256345 20 C 7.374853 5.359825 5.279504 4.930516 5.474334 21 C 8.368731 6.405268 6.525926 6.142996 6.763839 22 C 9.246646 7.484616 7.592214 7.340619 7.878801 23 C 9.242902 7.673310 7.625212 7.538687 7.927434 24 C 8.352174 6.826720 6.592811 6.594150 6.866872 25 C 7.375539 5.627587 5.337019 5.232398 5.557427 26 C 3.298171 2.514032 1.523567 2.534569 2.995633 27 C 3.710395 3.580683 2.532167 3.620003 3.662515 28 C 4.375667 4.720968 3.806714 4.767384 4.656428 29 C 4.688538 5.079993 4.350247 5.121796 5.096048 30 C 4.363263 4.392022 3.848214 4.420224 4.637414 31 C 3.672817 3.108368 2.562050 3.123247 3.615750 32 H 3.129314 4.453988 5.212206 6.623381 7.622722 33 H 1.081194 2.858399 3.576230 4.862509 5.899883 34 H 4.366772 2.653895 1.922023 2.480056 3.073652 35 H 4.908394 2.738591 2.167765 1.093678 2.154428 36 H 8.123963 5.740227 5.872310 4.948580 5.669760 37 H 8.615887 6.560183 6.818623 6.309551 7.041510 38 H 10.087228 8.347768 8.555198 8.272381 8.857740 39 H 8.597718 7.282566 6.933638 7.070182 7.209451 40 H 6.820351 5.136494 4.617549 4.606833 4.785547 41 H 3.993784 3.820294 2.723204 3.860302 3.814274 42 H 5.520915 6.127853 5.434079 6.172878 6.060659 43 H 5.014889 5.072944 4.697425 5.095100 5.350763 44 H 2.726356 1.091399 2.187958 2.814956 4.225000 45 H 3.301555 1.091499 2.176595 2.730006 4.173121 46 H 6.055747 4.217260 2.780181 2.167488 1.092404 47 H 6.834434 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608066 5.696984 0.000000 20 C 3.594516 2.534559 1.468925 4.228160 0.000000 21 C 4.719759 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423250 23 C 6.322950 5.203985 4.267895 1.429100 2.799061 24 C 5.540315 4.941791 3.762217 2.451889 2.423444 25 C 4.157096 3.761967 2.484975 3.717585 1.401496 26 C 3.860786 6.241044 5.752083 10.290045 6.760423 27 C 4.869611 7.232939 6.550392 10.525408 7.367876 28 C 6.123986 8.525265 7.902971 11.860790 8.747643 29 C 6.573552 8.983442 8.548522 12.909428 9.544153 30 C 5.868157 8.211951 7.959617 12.727806 9.090938 31 C 4.526455 6.850057 6.606927 11.486454 7.762239 32 H 6.751960 7.919895 7.032472 8.868927 7.123420 33 H 5.723517 7.622175 7.212801 11.277782 8.073477 34 H 2.436185 4.184679 3.169493 7.100537 3.779848 35 H 2.118643 4.260394 4.329888 9.798371 5.699544 36 H 3.490157 1.080555 2.214651 6.603665 2.938676 37 H 4.826334 2.738684 2.728250 4.582033 2.162193 38 H 6.863801 5.067704 4.646990 2.672758 3.406914 39 H 6.182554 5.881285 4.631995 2.674342 3.407062 40 H 3.777505 4.032295 2.684770 4.592372 2.151113 41 H 4.887105 7.130759 6.272194 9.761655 6.903003 42 H 7.638114 10.050431 9.625274 13.927484 10.614804 43 H 6.513102 8.771915 8.661002 13.621295 9.867025 44 H 3.381936 5.137868 5.005726 9.878842 6.125911 45 H 2.550374 3.917333 3.530032 8.124290 4.475619 46 H 2.764064 4.794662 4.184797 8.566113 5.079872 47 H 2.689894 4.481085 4.392492 9.426399 5.577310 48 H 3.434240 5.704175 5.400071 10.234674 6.522216 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033781 9.075265 9.029451 7.920554 6.709401 27 C 8.700377 9.608576 9.363335 8.141103 7.055677 28 C 10.083189 10.991816 10.722637 9.478808 8.417617 29 C 10.843165 11.851456 11.708761 10.519753 9.377255 30 C 10.324454 11.432528 11.452553 10.358159 9.126900 31 C 8.970373 10.102102 10.183133 9.140830 7.877978 32 H 7.901974 8.349389 8.074870 7.306832 6.799989 33 H 9.095438 10.057637 10.110034 9.201412 8.145106 34 H 5.110581 6.003486 5.847819 4.729489 3.537604 35 H 6.800737 8.070155 8.398356 7.541222 6.166398 36 H 2.928703 4.249047 5.271937 5.285651 4.289519 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253188 9.046736 8.670192 7.395965 6.411846 42 H 11.920653 12.917991 12.746563 11.537073 10.416427 43 H 11.053955 12.214245 12.317446 11.269091 10.005224 44 H 7.092596 8.250111 8.560389 7.781454 6.545151 45 H 5.418992 6.519400 6.815978 6.094631 4.903533 46 H 6.435280 7.421485 7.300173 6.144095 4.914709 47 H 6.773053 7.928158 8.083012 7.119440 5.808717 48 H 7.826864 8.928782 8.928311 7.816182 6.534853 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395915 2.380306 2.723563 2.395385 1.384899 32 H 5.632369 5.619154 6.445108 7.211851 7.222910 33 H 3.133947 3.638432 4.047230 4.051561 3.593602 34 H 3.193906 3.608860 4.993663 5.875490 5.632471 35 H 2.760413 4.038208 4.995286 5.051055 4.097996 36 H 7.295010 8.309023 9.596135 10.023513 9.207199 37 H 8.337200 9.144823 10.514363 11.160484 10.517378 38 H 10.054510 10.633257 12.018605 12.848778 12.383768 39 H 8.143523 8.179312 9.463111 10.596740 10.577005 40 H 5.888130 6.118055 7.457741 8.466626 8.308280 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736121 3.983703 4.921151 4.976785 4.043468 45 H 3.459559 4.487001 5.711450 6.133492 5.428805 46 H 3.321165 3.652280 4.735100 5.441110 5.223928 47 H 4.005068 4.724220 5.637665 5.959450 5.405801 48 H 2.663180 3.187430 3.925585 4.235474 3.849019 31 32 33 34 35 31 C 0.000000 32 H 6.483098 0.000000 33 H 3.099055 4.160671 0.000000 34 H 4.432177 4.992586 4.943468 0.000000 35 H 2.826888 7.117659 4.779496 3.483022 0.000000 36 H 7.847481 8.722784 8.547654 5.226737 5.203739 37 H 9.140238 8.363591 9.278238 5.640306 6.814247 38 H 11.037462 9.107727 10.902354 7.027941 8.939605 39 H 9.436731 7.355936 9.471066 5.015980 8.079449 40 H 7.118470 6.432042 7.550271 2.749093 5.623584 41 H 3.368667 5.273182 4.193590 3.168534 4.519164 42 H 3.389583 7.994786 4.818582 6.929465 6.058260 43 H 2.135477 8.013900 4.107983 6.553553 4.569805 44 H 2.800639 5.152354 2.688985 3.638217 2.564091 45 H 4.101923 4.590907 3.792127 2.551079 3.022419 46 H 4.247335 7.394399 6.229624 2.649464 3.061933 47 H 4.426934 8.580158 6.823558 3.884169 2.514479 48 H 3.065675 7.872799 5.720525 3.745639 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306845 0.000000 38 H 4.709204 2.457821 0.000000 39 H 6.300259 4.958166 4.303582 0.000000 40 H 4.761555 4.298864 4.957516 2.473736 0.000000 41 H 8.207774 8.808580 10.093143 7.332172 5.429173 42 H 11.086559 12.243697 13.920560 11.572734 9.485713 43 H 9.717747 11.163477 13.134149 11.540346 9.228533 44 H 6.028962 7.106491 9.059784 8.294967 6.099180 45 H 4.822886 5.523284 7.340198 6.664984 4.587914 46 H 5.806166 6.871084 8.446827 6.371382 4.035787 47 H 5.371795 6.958755 8.857331 7.538840 5.152521 48 H 6.700830 8.106798 9.918419 8.081783 5.696702 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469426 5.976510 4.522257 0.000000 45 H 4.562979 7.192362 6.079093 1.773114 0.000000 46 H 3.491170 6.396893 6.059445 4.762532 4.399946 47 H 4.892505 6.874094 5.986099 4.910850 4.820446 48 H 3.549984 5.132956 4.547086 4.414831 4.733939 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9919940169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000011 0.000000 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2255. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3249 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2255. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3461 707. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 0.000000001 -0.000000369 -0.000000417 2 9 0.000000134 0.000000395 0.000000325 3 9 0.000000397 0.000001057 0.000000303 4 8 -0.000000006 0.000000187 0.000000109 5 7 0.000000042 0.000000037 0.000000569 6 7 -0.000000231 0.000000001 0.000000515 7 7 0.000000034 0.000000274 0.000000970 8 7 -0.000000015 -0.000000099 -0.000000296 9 7 -0.000000379 -0.000001100 -0.000000521 10 6 -0.000000054 0.000000072 0.000000732 11 6 -0.000000070 0.000000231 0.000000815 12 6 -0.000000039 0.000000118 0.000000295 13 6 0.000000055 0.000000089 0.000000060 14 6 0.000000099 0.000000166 -0.000000216 15 6 0.000000172 0.000000322 -0.000000389 16 6 -0.000000079 -0.000000046 -0.000000295 17 6 -0.000000241 -0.000000598 -0.000000377 18 6 -0.000000156 -0.000000405 -0.000000381 19 6 -0.000000424 -0.000000910 -0.000000584 20 6 -0.000000160 -0.000000643 -0.000000358 21 6 -0.000000247 -0.000000813 -0.000000326 22 6 -0.000000251 -0.000001031 -0.000000491 23 6 -0.000000280 -0.000000862 -0.000000460 24 6 -0.000000176 -0.000000612 -0.000000309 25 6 -0.000000110 -0.000000543 -0.000000409 26 6 0.000000189 0.000000569 0.000000208 27 6 0.000000218 0.000000680 0.000000193 28 6 0.000000352 0.000000893 0.000000293 29 6 0.000000371 0.000000994 0.000000337 30 6 0.000000286 0.000000833 0.000000334 31 6 0.000000302 0.000000457 0.000000271 32 1 -0.000000145 -0.000000012 0.000000881 33 1 0.000000034 0.000000353 0.000000779 34 1 0.000000032 0.000000042 -0.000000047 35 1 0.000000102 0.000000210 -0.000000120 36 1 -0.000000226 -0.000000747 -0.000000502 37 1 -0.000000338 -0.000000929 -0.000000431 38 1 -0.000000418 -0.000001170 -0.000000508 39 1 -0.000000161 -0.000000491 -0.000000435 40 1 -0.000000060 -0.000000253 -0.000000392 41 1 0.000000217 0.000000606 0.000000136 42 1 0.000000421 0.000001176 0.000000424 43 1 0.000000296 0.000000877 0.000000395 44 1 -0.000000124 0.000000007 0.000000412 45 1 -0.000000005 -0.000000086 0.000000227 46 1 0.000000182 0.000000311 -0.000000439 47 1 0.000000195 0.000000256 -0.000000563 48 1 0.000000262 0.000000505 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001176 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000038 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 2.59D-11 DEPred=-8.31D-12 R=-3.12D+00 Trust test=-3.12D+00 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.24170638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 -0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 -0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 -0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 -0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11770 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11195 0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 0.00000 0.00000 -0.00001 -0.00001 1.26012 D6 -0.84643 -0.00000 0.00000 -0.00001 -0.00001 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00001 -0.00001 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 -0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57247 -0.00000 0.00000 0.00000 0.00000 -1.57247 D15 2.56492 0.00000 0.00000 0.00000 0.00000 2.56492 D16 0.52384 0.00000 0.00000 0.00000 0.00000 0.52385 D17 1.52623 0.00000 0.00000 0.00001 0.00001 1.52623 D18 -0.61957 0.00000 0.00000 0.00001 0.00001 -0.61956 D19 -2.66064 0.00000 0.00000 0.00001 0.00001 -2.66064 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D30 0.91528 0.00000 0.00000 0.00001 0.00001 0.91530 D31 3.03273 0.00000 0.00000 0.00001 0.00001 3.03274 D32 -1.13712 0.00000 0.00000 0.00001 0.00001 -1.13711 D33 3.04565 0.00000 0.00000 0.00001 0.00001 3.04566 D34 -1.12009 0.00000 0.00000 0.00002 0.00002 -1.12008 D35 0.99324 0.00000 0.00000 0.00001 0.00001 0.99326 D36 -1.14884 0.00000 0.00000 0.00001 0.00001 -1.14883 D37 0.96860 0.00000 0.00000 0.00001 0.00001 0.96861 D38 3.08193 0.00000 0.00000 0.00001 0.00001 3.08195 D39 -1.04907 -0.00000 0.00000 -0.00000 -0.00000 -1.04907 D40 1.07927 -0.00000 0.00000 -0.00000 -0.00000 1.07927 D41 -3.13973 -0.00000 0.00000 -0.00000 -0.00000 -3.13973 D42 3.12177 -0.00000 0.00000 -0.00000 -0.00000 3.12177 D43 -1.03307 -0.00000 0.00000 -0.00000 -0.00000 -1.03307 D44 1.03112 -0.00000 0.00000 -0.00000 -0.00000 1.03112 D45 1.01597 0.00000 0.00000 -0.00000 -0.00000 1.01597 D46 -3.13888 0.00000 0.00000 -0.00000 -0.00000 -3.13888 D47 -1.07469 0.00000 0.00000 -0.00000 -0.00000 -1.07469 D48 -0.01481 0.00000 0.00000 -0.00000 -0.00000 -0.01481 D49 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13958 D50 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 D51 -1.05800 -0.00000 0.00000 -0.00000 -0.00000 -1.05800 D52 -2.11352 -0.00000 0.00000 -0.00000 -0.00000 -2.11352 D53 1.04489 -0.00000 0.00000 -0.00000 -0.00000 1.04489 D54 1.00530 0.00000 0.00000 -0.00000 -0.00000 1.00530 D55 3.10089 0.00000 0.00000 -0.00000 -0.00000 3.10089 D56 -1.09044 -0.00000 0.00000 -0.00000 -0.00000 -1.09044 D57 -1.13255 0.00000 0.00000 -0.00000 -0.00000 -1.13255 D58 0.96304 0.00000 0.00000 -0.00000 -0.00000 0.96304 D59 3.05489 0.00000 0.00000 -0.00000 -0.00000 3.05489 D60 3.08475 -0.00000 0.00000 -0.00000 -0.00000 3.08475 D61 -1.10285 -0.00000 0.00000 -0.00000 -0.00000 -1.10285 D62 0.98900 -0.00000 0.00000 -0.00000 -0.00000 0.98900 D63 2.36156 0.00000 0.00000 0.00002 0.00002 2.36158 D64 -0.80686 0.00000 0.00000 0.00002 0.00002 -0.80685 D65 -1.77327 0.00000 0.00000 0.00002 0.00002 -1.77325 D66 1.34149 0.00000 0.00000 0.00002 0.00002 1.34151 D67 0.30083 0.00000 0.00000 0.00002 0.00002 0.30085 D68 -2.86759 0.00000 0.00000 0.00001 0.00001 -2.86757 D69 -0.01272 0.00000 0.00000 -0.00000 -0.00000 -0.01272 D70 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D71 3.10374 -0.00000 0.00000 -0.00000 -0.00000 3.10374 D72 -0.02226 -0.00000 0.00000 -0.00000 -0.00000 -0.02226 D73 2.87519 -0.00000 0.00000 -0.00003 -0.00003 2.87517 D74 -0.26812 -0.00000 0.00000 -0.00003 -0.00003 -0.26815 D75 -0.28279 -0.00000 0.00000 -0.00003 -0.00003 -0.28282 D76 2.85709 -0.00000 0.00000 -0.00003 -0.00003 2.85706 D77 3.12930 -0.00000 0.00000 -0.00000 -0.00000 3.12930 D78 -0.03126 -0.00000 0.00000 -0.00000 -0.00000 -0.03126 D79 -0.01059 -0.00000 0.00000 -0.00000 -0.00000 -0.01059 D80 3.11204 -0.00000 0.00000 -0.00000 -0.00000 3.11204 D81 -3.13241 0.00000 0.00000 0.00000 0.00000 -3.13240 D82 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D85 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 -0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.102887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974687 6.690760 2 9 0 -2.005712 10.809889 2.800686 3 9 0 2.376882 9.376345 -0.045205 4 8 0 1.082204 8.429156 4.468246 5 7 0 1.113724 11.197465 5.094417 6 7 0 2.110730 10.925704 5.960572 7 7 0 2.709670 12.600571 4.564305 8 7 0 -0.487484 7.381428 6.489831 9 7 0 3.762023 4.214164 11.976209 10 6 0 3.041271 11.791816 5.602525 11 6 0 1.488458 12.192840 4.270742 12 6 0 -0.111224 10.433394 5.111896 13 6 0 -0.056026 9.193828 4.178893 14 6 0 -1.351085 8.339119 4.375555 15 6 0 -1.359636 7.114139 3.454090 16 6 0 -1.472871 7.892051 5.805472 17 6 0 -2.183146 7.278338 8.048179 18 6 0 -0.863338 7.033938 7.768628 19 6 0 2.979135 4.695369 11.264641 20 6 0 0.124100 6.441114 8.680366 21 6 0 -0.114186 6.366101 10.060065 22 6 0 0.815957 5.792543 10.910350 23 6 0 2.015208 5.286090 10.390445 24 6 0 2.268732 5.363310 9.014989 25 6 0 1.329040 5.936201 8.173047 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179772 9.297355 1.971190 28 6 0 1.290968 9.730392 0.659123 29 6 0 0.322973 10.513904 0.051133 30 6 0 -0.795759 10.871925 0.795769 31 6 0 -0.904813 10.438426 2.106544 32 1 0 3.992242 11.844991 6.115374 33 1 0 0.847743 12.585386 3.493329 34 1 0 0.913499 7.994715 5.326203 35 1 0 -2.211899 8.970713 4.138447 36 1 0 -2.733202 7.070669 8.954772 37 1 0 -1.027590 6.775002 10.479591 38 1 0 0.624872 5.741265 11.976804 39 1 0 3.197438 4.972031 8.613622 40 1 0 1.520212 5.990314 7.107173 41 1 0 1.956273 8.687226 2.415417 42 1 0 0.444783 10.833873 -0.977526 43 1 0 -1.585662 11.482755 0.372737 44 1 0 -0.939445 11.086309 4.831000 45 1 0 -0.257527 10.108590 6.143626 46 1 0 -0.475114 6.499509 3.636289 47 1 0 -2.250843 6.507579 3.634407 48 1 0 -1.360416 7.421572 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436665 3.891311 5.597121 2.838418 0.000000 6 N 5.915082 5.190702 6.208117 3.085069 1.348369 7 N 7.622600 5.343382 5.635066 4.478680 2.190152 8 N 2.553890 5.260148 7.408845 2.765585 4.367286 9 N 9.343900 12.687024 13.156030 9.017599 10.155739 10 C 7.197949 5.855469 6.178412 4.053642 2.080111 11 C 6.593034 4.035200 5.229660 3.790694 1.345227 12 C 4.083235 3.012063 5.822690 2.419819 1.443817 13 C 4.030936 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875091 2.436718 3.842160 15 C 3.713293 3.808269 5.596803 2.953027 5.047944 16 C 1.735557 4.222136 7.159200 2.933438 4.256975 17 C 1.713547 6.327679 9.523569 4.980242 5.912159 18 C 2.541054 6.343758 8.777351 4.077289 5.328709 19 C 8.184603 11.570419 12.255076 7.983139 9.155801 20 C 3.980310 7.628429 9.477669 4.755232 6.038316 21 C 4.696555 8.719157 10.834365 6.079143 7.036156 22 C 6.070422 9.944960 11.632038 6.965868 7.945245 23 C 6.760362 10.211983 11.214445 6.769180 7.987799 24 C 6.292555 9.303421 9.909756 5.610716 7.123362 25 C 4.977691 7.983462 8.970632 4.472281 6.099608 26 C 5.258510 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341878 4.030659 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150462 30 C 6.916896 2.342547 3.606890 4.793846 4.714921 31 C 5.596670 1.353438 4.065411 3.682803 3.684837 32 H 7.980658 6.930660 6.830545 4.780092 3.122100 33 H 6.782824 3.431377 5.015719 4.275474 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217363 35 H 2.840965 2.283568 6.222892 3.354573 4.114860 36 H 2.448669 7.237664 10.603240 6.044148 6.836054 37 H 4.420604 8.729411 11.363483 6.582075 7.289959 38 H 6.768008 10.807963 12.681169 7.988263 8.796382 39 H 7.118211 9.743899 9.749183 5.797419 7.448671 40 H 4.920739 7.362491 7.959623 3.619909 5.597396 41 H 6.556614 4.511258 2.589683 2.246042 3.766727 42 H 8.865273 4.503374 2.593573 5.987103 6.119491 43 H 7.356768 2.554236 4.507039 5.763260 5.446314 44 H 4.151768 2.309872 6.139983 3.358440 2.072981 45 H 3.489197 3.837084 6.765939 2.724385 2.041279 46 H 4.206825 4.649767 5.473889 2.615517 5.169268 47 H 3.464303 4.389197 6.571545 3.936616 5.953736 48 H 4.608590 3.471785 4.877945 3.352112 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162938 11.241690 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927948 0.000000 11 C 2.201903 1.320524 5.654943 11.322658 2.084632 12 C 2.428929 3.599160 3.369684 10.039903 3.467600 13 C 3.296757 4.404942 2.968397 10.008630 4.285967 14 C 4.602919 5.889426 2.476519 10.046346 5.720084 15 C 5.731834 6.920460 3.169830 10.357015 6.772327 16 C 4.697797 6.419058 1.303868 8.888699 5.968821 17 C 6.008224 8.025160 2.305287 7.756521 7.324427 18 C 5.221110 7.349930 1.377438 6.859215 6.524981 19 C 8.228266 10.366260 6.483145 1.162239 9.078711 20 C 5.608523 7.846403 2.461030 5.390396 6.827372 21 C 6.522735 8.777594 3.730523 4.829849 7.698373 22 C 7.247488 9.497772 4.874884 3.508082 8.313621 23 C 7.172039 9.376983 5.086128 2.591339 8.142570 24 C 6.347807 8.507700 4.248052 3.509883 7.318976 25 C 5.513731 7.703440 2.867342 4.832066 6.620237 26 C 4.032516 4.368328 4.425231 11.345275 4.659873 27 C 4.408330 4.469460 5.183497 11.515523 4.782688 28 C 5.496011 5.049860 6.532816 12.830094 5.634736 29 C 6.187659 5.515363 7.205975 13.918377 6.311906 30 C 5.926699 5.429376 6.685877 13.787727 6.218835 31 C 4.917771 4.876470 5.360281 12.567064 5.442897 32 H 2.099795 2.149816 6.334947 9.624547 1.081753 33 H 3.230629 2.148021 6.151669 12.269052 3.144841 34 H 3.229007 5.002062 1.921694 8.162673 4.361392 35 H 5.082052 6.130177 3.320910 10.942715 6.139864 36 H 6.876788 8.915205 3.348994 7.712111 8.177489 37 H 6.891946 9.104667 4.071566 5.633663 8.093814 38 H 8.079680 10.312206 5.833895 3.489091 9.114800 39 H 6.608013 8.650405 4.888183 3.492866 7.456578 40 H 5.101126 7.181677 2.519356 5.646940 6.183447 41 H 4.195565 4.527648 4.927262 10.708771 4.579668 42 H 7.135896 6.242021 8.279488 14.920585 7.138380 43 H 6.722910 6.104804 7.446188 14.699344 6.989614 44 H 3.256577 3.959818 4.084377 10.971973 4.115712 45 H 2.511937 4.184314 2.758650 9.215208 3.742741 46 H 5.628506 6.944568 2.986744 9.629663 6.651282 47 H 6.629796 7.911761 3.467924 10.535652 7.733247 48 H 6.080011 6.931681 4.176795 11.319269 6.978182 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374602 1.552438 0.000000 14 C 4.788022 2.542724 1.564091 0.000000 15 C 5.879776 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965393 2.519490 1.503118 2.479308 17 C 7.204307 4.782154 4.813015 3.912257 4.670202 18 C 6.661863 4.379521 4.266506 3.668016 4.343729 19 C 10.360927 8.962786 8.925030 8.915562 9.256355 20 C 7.374863 5.359819 5.279502 4.930517 5.474340 21 C 8.368728 6.405252 6.525917 6.142994 6.763846 22 C 9.246645 7.484599 7.592206 7.340618 7.878809 23 C 9.242912 7.673300 7.625208 7.538688 7.927444 24 C 8.352196 6.826718 6.592813 6.594154 6.866881 25 C 7.375562 5.627588 5.337022 5.232402 5.557434 26 C 3.298167 2.514032 1.523566 2.534569 2.995633 27 C 3.710399 3.580683 2.532167 3.620003 3.662515 28 C 4.375665 4.720968 3.806715 4.767384 4.656428 29 C 4.688527 5.079993 4.350247 5.121795 5.096046 30 C 4.363245 4.392022 3.848214 4.420222 4.637411 31 C 3.672801 3.108368 2.562049 3.123245 3.615747 32 H 3.129313 4.453988 5.212207 6.623387 7.622729 33 H 1.081194 2.858398 3.576235 4.862504 5.899881 34 H 4.366787 2.653892 1.922023 2.480058 3.073657 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123988 5.740243 5.872316 4.948580 5.669752 37 H 8.615873 6.560161 6.818610 6.309546 7.041515 38 H 10.087219 8.347747 8.555187 8.272378 8.857749 39 H 8.597749 7.282569 6.933644 7.070188 7.209461 40 H 6.820387 5.136504 4.617559 4.606840 4.785554 41 H 3.993796 3.820294 2.723205 3.860303 3.814276 42 H 5.520902 6.127853 5.434079 6.172877 6.060657 43 H 5.014866 5.072943 4.697424 5.095098 5.350759 44 H 2.726355 1.091399 2.187958 2.814948 4.224994 45 H 3.301554 1.091499 2.176595 2.730013 4.173126 46 H 6.055754 4.217260 2.780181 2.167488 1.092404 47 H 6.834434 4.708818 3.511356 2.171037 1.093014 48 H 5.861767 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026624 2.501583 3.716314 1.402132 22 C 5.975487 4.403888 3.772468 2.451255 2.423249 23 C 6.322951 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290043 6.760421 27 C 4.869611 7.232942 6.550393 10.525409 7.367877 28 C 6.123986 8.525267 7.902971 11.860792 8.747644 29 C 6.573552 8.983444 8.548522 12.909428 9.544152 30 C 5.868156 8.211953 7.959615 12.727803 9.090935 31 C 4.526454 6.850060 6.606925 11.486449 7.762236 32 H 6.751980 7.919942 7.032506 8.868959 7.123454 33 H 5.723516 7.622185 7.212804 11.277788 8.073480 34 H 2.436186 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826330 2.738689 2.728250 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631996 2.674342 3.407062 40 H 3.777509 4.032290 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761657 6.903005 42 H 7.638113 10.050432 9.625273 13.927485 10.614803 43 H 6.513101 8.771916 8.661000 13.621291 9.867022 44 H 3.381926 5.137867 5.005713 9.878822 6.125894 45 H 2.550382 3.917353 3.530031 8.124269 4.475608 46 H 2.764064 4.794656 4.184801 8.566127 5.079881 47 H 2.689893 4.481075 4.392494 9.426412 5.577317 48 H 3.434239 5.704169 5.400073 10.234685 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033773 9.075258 9.029449 7.920558 6.709406 27 C 8.700372 9.608572 9.363336 8.141109 7.055684 28 C 10.083185 10.991812 10.722638 9.478814 8.417624 29 C 10.843159 11.851450 11.708760 10.519758 9.377261 30 C 10.324445 11.432519 11.452550 10.358162 9.126904 31 C 8.970363 10.102093 10.183129 9.140832 7.877981 32 H 7.901998 8.349413 8.074904 7.306876 6.800034 33 H 9.095428 10.057629 10.110039 9.201430 8.145125 34 H 5.110574 6.003480 5.847817 4.729492 3.537609 35 H 6.800732 8.070152 8.398355 7.541225 6.166402 36 H 2.928708 4.249050 5.271934 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253185 9.046734 8.670195 7.395972 6.411854 42 H 11.920647 12.917986 12.746564 11.537079 10.416433 43 H 11.053945 12.214236 12.317442 11.269094 10.005228 44 H 7.092569 8.250084 8.560371 7.781444 6.545144 45 H 5.418972 6.519378 6.815959 6.094620 4.903526 46 H 6.435291 7.421498 7.300186 6.144107 4.914719 47 H 6.773063 7.928170 8.083023 7.119449 5.808725 48 H 7.826870 8.928789 8.928321 7.816193 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632355 5.619137 6.445082 7.211820 7.222882 33 H 3.133950 3.638447 4.047241 4.051559 3.593588 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051054 4.097994 36 H 7.295014 8.309027 9.596138 10.023516 9.207202 37 H 8.337187 9.144813 10.514353 11.160472 10.517363 38 H 10.054500 10.633250 12.018599 12.848769 12.383756 39 H 8.143530 8.179322 9.463122 10.596750 10.577013 40 H 5.888141 6.118067 7.457753 8.466638 8.308290 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652279 4.735099 5.441107 5.223925 47 H 4.005067 4.724221 5.637665 5.959448 5.405799 48 H 2.663180 3.187431 3.925585 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483078 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432176 4.992602 4.943481 0.000000 35 H 2.826886 7.117660 4.779481 3.483023 0.000000 36 H 7.847485 8.722840 8.547668 5.226740 5.203741 37 H 9.140222 8.363605 9.278215 5.640296 6.814238 38 H 11.037450 9.107745 10.902339 7.027933 8.939600 39 H 9.436737 7.355986 9.471094 5.015986 8.079454 40 H 7.118479 6.432095 7.550301 2.749105 5.623590 41 H 3.368667 5.273171 4.193612 3.168536 4.519165 42 H 3.389583 7.994752 4.818580 6.929466 6.058258 43 H 2.135477 8.013870 4.107962 6.553552 4.569802 44 H 2.800646 5.152355 2.688984 3.638212 2.564082 45 H 4.101927 4.590907 3.792125 2.551069 3.022428 46 H 4.247332 7.394411 6.229629 2.649471 3.061933 47 H 4.426932 8.580168 6.823553 3.884174 2.514479 48 H 3.065671 7.872799 5.720522 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306860 0.000000 38 H 4.709209 2.457822 0.000000 39 H 6.300251 4.958166 4.303582 0.000000 40 H 4.761547 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808572 10.093138 7.332183 5.429186 42 H 11.086561 12.243685 13.920551 11.572744 9.485725 43 H 9.717750 11.163461 13.134136 11.540353 9.228542 44 H 6.028965 7.106456 9.059751 8.294964 6.099184 45 H 4.822911 5.523259 7.340172 6.664976 4.587916 46 H 5.806157 6.871092 8.446839 6.371395 4.035796 47 H 5.371780 6.958764 8.857344 7.538849 5.152525 48 H 6.700822 8.106801 9.918427 8.081795 5.696711 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976519 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491171 6.396890 6.059441 4.762528 4.399948 47 H 4.892507 6.874092 5.986095 4.910842 4.820452 48 H 3.549986 5.132954 4.547082 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916799326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000030 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2858 2397. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3495. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3112 1482. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000108 -0.000000310 -0.000000300 2 9 0.000000164 0.000000404 0.000000192 3 9 0.000000404 0.000001066 0.000000307 4 8 0.000000140 0.000000210 -0.000000010 5 7 -0.000000138 0.000000166 0.000000509 6 7 0.000000001 -0.000000083 0.000000594 7 7 -0.000000084 0.000000155 0.000000913 8 7 -0.000000039 -0.000000228 -0.000000268 9 7 -0.000000373 -0.000001089 -0.000000531 10 6 -0.000000126 0.000000063 0.000000886 11 6 -0.000000022 0.000000273 0.000000676 12 6 0.000000024 -0.000000027 0.000000296 13 6 0.000000106 0.000000318 0.000000110 14 6 0.000000066 0.000000168 -0.000000162 15 6 0.000000187 0.000000314 -0.000000373 16 6 -0.000000042 -0.000000180 -0.000000231 17 6 -0.000000115 -0.000000512 -0.000000478 18 6 -0.000000130 -0.000000521 -0.000000287 19 6 -0.000000266 -0.000001023 -0.000000430 20 6 -0.000000208 -0.000000565 -0.000000407 21 6 -0.000000312 -0.000000840 -0.000000508 22 6 -0.000000402 -0.000000956 -0.000000452 23 6 -0.000000289 -0.000000849 -0.000000452 24 6 -0.000000191 -0.000000575 -0.000000519 25 6 -0.000000160 -0.000000441 -0.000000394 26 6 0.000000225 0.000000443 0.000000151 27 6 0.000000247 0.000000649 0.000000221 28 6 0.000000342 0.000000885 0.000000321 29 6 0.000000358 0.000000977 0.000000338 30 6 0.000000251 0.000000824 0.000000353 31 6 0.000000124 0.000000654 0.000000301 32 1 -0.000000148 -0.000000023 0.000000887 33 1 0.000000032 0.000000391 0.000000767 34 1 0.000000002 0.000000029 -0.000000002 35 1 0.000000104 0.000000174 -0.000000112 36 1 -0.000000215 -0.000000704 -0.000000490 37 1 -0.000000328 -0.000000960 -0.000000421 38 1 -0.000000421 -0.000001188 -0.000000468 39 1 -0.000000121 -0.000000492 -0.000000426 40 1 -0.000000045 -0.000000266 -0.000000358 41 1 0.000000224 0.000000609 0.000000156 42 1 0.000000430 0.000001180 0.000000421 43 1 0.000000301 0.000000873 0.000000388 44 1 -0.000000002 0.000000110 0.000000351 45 1 -0.000000115 -0.000000186 0.000000266 46 1 0.000000207 0.000000310 -0.000000431 47 1 0.000000197 0.000000263 -0.000000563 48 1 0.000000264 0.000000514 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001188 RMS 0.000000451 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 0.000000023 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= -2.32D-11 DEPred=-1.10D-11 R= 2.10D+00 Trust test= 2.10D+00 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-6.15246463D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 -0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 -0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 -0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 -0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 -0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11194 -0.00000 0.00000 -0.00000 -0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 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0.00000 -0.00000 -0.00000 0.00751 D84 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 0.00000 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0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.788469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974697 6.690764 2 9 0 -2.005714 10.809886 2.800683 3 9 0 2.376883 9.376344 -0.045205 4 8 0 1.082204 8.429159 4.468247 5 7 0 1.113723 11.197466 5.094417 6 7 0 2.110725 10.925706 5.960577 7 7 0 2.709674 12.600566 4.564306 8 7 0 -0.487484 7.381428 6.489831 9 7 0 3.762025 4.214160 11.976205 10 6 0 3.041269 11.791815 5.602531 11 6 0 1.488462 12.192836 4.270740 12 6 0 -0.111226 10.433396 5.111894 13 6 0 -0.056027 9.193829 4.178893 14 6 0 -1.351086 8.339119 4.375555 15 6 0 -1.359636 7.114139 3.454092 16 6 0 -1.472871 7.892053 5.805473 17 6 0 -2.183144 7.278348 8.048183 18 6 0 -0.863338 7.033941 7.768629 19 6 0 2.979136 4.695366 11.264639 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114189 6.366093 10.060064 22 6 0 0.815955 5.792533 10.910348 23 6 0 2.015209 5.286088 10.390443 24 6 0 2.268735 5.363318 9.014988 25 6 0 1.329043 5.936210 8.173047 26 6 0 0.063084 9.648904 2.729764 27 6 0 1.179772 9.297356 1.971190 28 6 0 1.290968 9.730391 0.659123 29 6 0 0.322972 10.513901 0.051131 30 6 0 -0.795761 10.871922 0.795766 31 6 0 -0.904815 10.438424 2.106542 32 1 0 3.992239 11.844990 6.115384 33 1 0 0.847751 12.585380 3.493323 34 1 0 0.913498 7.994717 5.326203 35 1 0 -2.211899 8.970713 4.138446 36 1 0 -2.733199 7.070684 8.954778 37 1 0 -1.027596 6.774987 10.479590 38 1 0 0.624866 5.741248 11.976801 39 1 0 3.197445 4.972045 8.613621 40 1 0 1.520218 5.990329 7.107174 41 1 0 1.956273 8.687228 2.415418 42 1 0 0.444782 10.833869 -0.977528 43 1 0 -1.585665 11.482750 0.372734 44 1 0 -0.939446 11.086312 4.830996 45 1 0 -0.257532 10.108592 6.143624 46 1 0 -0.475113 6.499510 3.636291 47 1 0 -2.250842 6.507578 3.634410 48 1 0 -1.360416 7.421570 2.405473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436658 3.891314 5.597122 2.838416 0.000000 6 N 5.915072 5.190705 6.208122 3.085070 1.348369 7 N 7.622593 5.343387 5.635064 4.478675 2.190152 8 N 2.553890 5.260149 7.408845 2.765586 4.367287 9 N 9.343900 12.687026 13.156027 9.017599 10.155740 10 C 7.197940 5.855474 6.178416 4.053639 2.080111 11 C 6.593029 4.035206 5.229655 3.790689 1.345227 12 C 4.083229 3.012064 5.822689 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494205 14 C 2.844725 3.002241 5.875092 2.436718 3.842159 15 C 3.713297 3.808268 5.596805 2.953027 5.047943 16 C 1.735557 4.222136 7.159201 2.933438 4.256973 17 C 1.713547 6.327678 9.523569 4.980241 5.912153 18 C 2.541054 6.343759 8.777351 4.077289 5.328707 19 C 8.184604 11.570421 12.255073 7.983138 9.155801 20 C 3.980310 7.628430 9.477668 4.755232 6.038315 21 C 4.696554 8.719161 10.834367 6.079145 7.036162 22 C 6.070422 9.944964 11.632039 6.965870 7.945250 23 C 6.760362 10.211984 11.214443 6.769180 7.987800 24 C 6.292556 9.303420 9.909751 5.610712 7.123356 25 C 4.977691 7.983460 8.970628 4.472278 6.099601 26 C 5.258509 2.373359 3.623314 2.355569 3.015539 27 C 6.417899 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341878 4.030659 4.674993 29 C 7.831496 3.615303 2.349865 4.943025 5.150464 30 C 6.916895 2.342547 3.606890 4.793846 4.714924 31 C 5.596668 1.353438 4.065411 3.682804 3.684840 32 H 7.980647 6.930665 6.830551 4.780091 3.122100 33 H 6.782822 3.431383 5.015709 4.275468 2.135545 34 H 4.110054 4.777576 5.736062 0.976366 3.217362 35 H 2.840965 2.283568 6.222893 3.354573 4.114860 36 H 2.448669 7.237662 10.603240 6.044147 6.836046 37 H 4.420603 8.729419 11.363487 6.582080 7.289969 38 H 6.768008 10.807969 12.681172 7.988267 8.796391 39 H 7.118212 9.743895 9.749176 5.797413 7.448661 40 H 4.920740 7.362486 7.959617 3.619901 5.597383 41 H 6.556614 4.511258 2.589683 2.246042 3.766726 42 H 8.865273 4.503374 2.593573 5.987103 6.119493 43 H 7.356767 2.554236 4.507039 5.763260 5.446318 44 H 4.151765 2.309873 6.139980 3.358440 2.072981 45 H 3.489188 3.837083 6.765939 2.724386 2.041279 46 H 4.206829 4.649766 5.473890 2.615517 5.169267 47 H 3.464309 4.389196 6.571547 3.936616 5.953736 48 H 4.608593 3.471784 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416298 0.000000 9 N 9.162937 11.241685 7.628250 0.000000 10 C 1.320702 1.357182 5.717597 9.927944 0.000000 11 C 2.201903 1.320524 5.654943 11.322656 2.084633 12 C 2.428929 3.599160 3.369687 10.039907 3.467600 13 C 3.296758 4.404941 2.968399 10.008631 4.285967 14 C 4.602918 5.889425 2.476519 10.046346 5.720083 15 C 5.731834 6.920458 3.169828 10.357012 6.772326 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008214 8.025152 2.305287 7.756522 7.324417 18 C 5.221105 7.349926 1.377438 6.859215 6.524975 19 C 8.228265 10.366255 6.483145 1.162239 9.078707 20 C 5.608519 7.846399 2.461030 5.390397 6.827366 21 C 6.522738 8.777597 3.730524 4.829850 7.698375 22 C 7.247491 9.497775 4.874885 3.508083 8.313623 23 C 7.172038 9.376979 5.086127 2.591339 8.142566 24 C 6.347799 8.507688 4.248050 3.509883 7.318965 25 C 5.513721 7.703427 2.867341 4.832066 6.620225 26 C 4.032519 4.368329 4.425232 11.345275 4.659876 27 C 4.408334 4.469458 5.183497 11.515521 4.782691 28 C 5.496016 5.049860 6.532816 12.830092 5.634740 29 C 6.187665 5.515366 7.205976 13.918376 6.311912 30 C 5.926704 5.429381 6.685878 13.787727 6.218841 31 C 4.917775 4.876474 5.360282 12.567064 5.442902 32 H 2.099795 2.149816 6.334944 9.624541 1.081753 33 H 3.230629 2.148021 6.151670 12.269051 3.144841 34 H 3.229006 5.002058 1.921694 8.162673 4.361389 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876775 8.915195 3.348994 7.712113 8.177476 37 H 6.891953 9.104677 4.071568 5.633663 8.093821 38 H 8.079687 10.312214 5.833897 3.489092 9.114806 39 H 6.608001 8.650387 4.888181 3.492866 7.456562 40 H 5.101110 7.181658 2.519352 5.646940 6.183428 41 H 4.195568 4.527643 4.927262 10.708769 4.579668 42 H 7.135902 6.242025 8.279488 14.920584 7.138387 43 H 6.722915 6.104812 7.446189 14.699344 6.989621 44 H 3.256576 3.959819 4.084381 10.971978 4.115712 45 H 2.511936 4.184315 2.758653 9.215214 3.742741 46 H 5.628506 6.944564 2.986742 9.629659 6.651281 47 H 6.629795 7.911759 3.467921 10.535648 7.733246 48 H 6.080012 6.931680 4.176793 11.319266 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374600 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879774 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204302 4.782151 4.813014 3.912257 4.670204 18 C 6.661861 4.379522 4.266506 3.668016 4.343729 19 C 10.360926 8.962789 8.925031 8.915561 9.256352 20 C 7.374861 5.359821 5.279502 4.930516 5.474339 21 C 8.368733 6.405259 6.525921 6.142994 6.763843 22 C 9.246650 7.484606 7.592210 7.340618 7.878806 23 C 9.242910 7.673303 7.625209 7.538688 7.927441 24 C 8.352187 6.826716 6.592811 6.594152 6.866879 25 C 7.375553 5.627585 5.337019 5.232400 5.557433 26 C 3.298166 2.514032 1.523567 2.534569 2.995633 27 C 3.710394 3.580682 2.532167 3.620004 3.662516 28 C 4.375662 4.720967 3.806714 4.767384 4.656429 29 C 4.688527 5.079993 4.350247 5.121795 5.096047 30 C 4.363248 4.392022 3.848214 4.420222 4.637411 31 C 3.672804 3.108368 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212207 6.623386 7.622728 33 H 1.081194 2.858399 3.576232 4.862504 5.899879 34 H 4.366783 2.653892 1.922023 2.480058 3.073656 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123981 5.740238 5.872314 4.948580 5.669754 37 H 8.615884 6.560172 6.818616 6.309548 7.041513 38 H 10.087228 8.347756 8.555192 8.272379 8.857746 39 H 8.597736 7.282564 6.933639 7.070185 7.209459 40 H 6.820371 5.136496 4.617552 4.606837 4.785554 41 H 3.993789 3.820293 2.723204 3.860303 3.814277 42 H 5.520903 6.127853 5.434079 6.172877 6.060657 43 H 5.014871 5.072943 4.697425 5.095098 5.350759 44 H 2.726356 1.091399 2.187957 2.814949 4.224995 45 H 3.301554 1.091499 2.176595 2.730011 4.173125 46 H 6.055751 4.217260 2.780181 2.167488 1.092404 47 H 6.834433 4.708818 3.511356 2.171037 1.093014 48 H 5.861766 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594516 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760421 27 C 4.869611 7.232941 6.550393 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868156 8.211952 7.959616 12.727804 9.090936 31 C 4.526454 6.850059 6.606925 11.486450 7.762236 32 H 6.751976 7.919929 7.032499 8.868953 7.123447 33 H 5.723516 7.622182 7.212804 11.277787 8.073480 34 H 2.436185 4.184681 3.169492 7.100535 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826332 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881283 4.631995 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761656 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513101 8.771915 8.661000 13.621292 9.867023 44 H 3.381928 5.137866 5.005716 9.878828 6.125899 45 H 2.550380 3.917347 3.530032 8.124275 4.475611 46 H 2.764064 4.794658 4.184801 8.566123 5.079878 47 H 2.689893 4.481078 4.392493 9.426408 5.577315 48 H 3.434239 5.704171 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033776 9.075260 9.029449 7.920555 6.709402 27 C 8.700374 9.608573 9.363335 8.141105 7.055680 28 C 10.083187 10.991814 10.722637 9.478810 8.417620 29 C 10.843161 11.851452 11.708760 10.519754 9.377257 30 C 10.324449 11.432523 11.452550 10.358159 9.126901 31 C 8.970367 10.102096 10.183129 9.140829 7.877978 32 H 7.901997 8.349413 8.074897 7.306863 6.800020 33 H 9.095435 10.057636 10.110039 9.201422 8.145117 34 H 5.110577 6.003482 5.847817 4.729489 3.537605 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253187 9.046735 8.670193 7.395968 6.411850 42 H 11.920650 12.917988 12.746563 11.537075 10.416430 43 H 11.053949 12.214239 12.317443 11.269091 10.005225 44 H 7.092578 8.250093 8.560376 7.781444 6.545143 45 H 5.418980 6.519386 6.815964 6.094620 4.903525 46 H 6.435287 7.421494 7.300183 6.144105 4.914717 47 H 6.773059 7.928165 8.083020 7.119447 5.808723 48 H 7.826868 8.928787 8.928318 7.816190 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632359 5.619141 6.445089 7.211828 7.222889 33 H 3.133946 3.638438 4.047233 4.051555 3.593589 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760413 4.038209 4.995286 5.051054 4.097994 36 H 7.295013 8.309026 9.596137 10.023515 9.207201 37 H 8.337193 9.144818 10.514358 11.160478 10.517370 38 H 10.054505 10.633253 12.018602 12.848773 12.383761 39 H 8.143525 8.179316 9.463115 10.596744 10.577008 40 H 5.888134 6.118060 7.457746 8.466631 8.308284 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983709 4.921157 4.976792 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652280 4.735099 5.441107 5.223924 47 H 4.005067 4.724222 5.637666 5.959449 5.405799 48 H 2.663180 3.187432 3.925587 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483084 0.000000 33 H 3.099043 4.160671 0.000000 34 H 4.432177 4.992600 4.943477 0.000000 35 H 2.826886 7.117659 4.779483 3.483022 0.000000 36 H 7.847484 8.722824 8.547664 5.226738 5.203740 37 H 9.140229 8.363610 9.278229 5.640300 6.814242 38 H 11.037455 9.107748 10.902350 7.027936 8.939602 39 H 9.436732 7.355967 9.471081 5.015981 8.079451 40 H 7.118473 6.432074 7.550287 2.749097 5.623587 41 H 3.368667 5.273174 4.193601 3.168536 4.519165 42 H 3.389583 7.994761 4.818576 6.929466 6.058259 43 H 2.135477 8.013878 4.107965 6.553552 4.569802 44 H 2.800644 5.152354 2.688986 3.638213 2.564083 45 H 4.101926 4.590907 3.792126 2.551070 3.022426 46 H 4.247331 7.394409 6.229625 2.649470 3.061933 47 H 4.426931 8.580166 6.823552 3.884172 2.514479 48 H 3.065671 7.872800 5.720520 3.745643 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306853 0.000000 38 H 4.709206 2.457822 0.000000 39 H 6.300255 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808576 10.093141 7.332176 5.429179 42 H 11.086560 12.243691 13.920555 11.572738 9.485718 43 H 9.717749 11.163468 13.134141 11.540348 9.228536 44 H 6.028963 7.106470 9.059763 8.294961 6.099178 45 H 4.822904 5.523272 7.340183 6.664973 4.587910 46 H 5.806160 6.871089 8.446835 6.371393 4.035795 47 H 5.371785 6.958759 8.857338 7.538848 5.152527 48 H 6.700824 8.106800 9.918424 8.081792 5.696709 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976517 4.522263 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491172 6.396890 6.059440 4.762529 4.399948 47 H 4.892508 6.874093 5.986095 4.910843 4.820451 48 H 3.549988 5.132954 4.547081 4.414828 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918236009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000011 0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3143 1663. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3112 1482. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000107 -0.000000333 -0.000000356 2 9 0.000000173 0.000000413 0.000000215 3 9 0.000000401 0.000001057 0.000000296 4 8 0.000000017 0.000000173 0.000000075 5 7 -0.000000047 -0.000000061 0.000000648 6 7 -0.000000204 0.000000044 0.000000448 7 7 0.000000130 0.000000320 0.000000979 8 7 -0.000000061 -0.000000200 -0.000000258 9 7 -0.000000351 -0.000001099 -0.000000498 10 6 -0.000000107 0.000000024 0.000000759 11 6 -0.000000091 0.000000189 0.000000829 12 6 -0.000000034 0.000000094 0.000000333 13 6 0.000000100 0.000000265 0.000000087 14 6 0.000000092 0.000000167 -0.000000178 15 6 0.000000197 0.000000303 -0.000000406 16 6 0.000000051 -0.000000089 -0.000000246 17 6 -0.000000149 -0.000000575 -0.000000397 18 6 -0.000000142 -0.000000420 -0.000000382 19 6 -0.000000380 -0.000000965 -0.000000546 20 6 -0.000000184 -0.000000607 -0.000000354 21 6 -0.000000283 -0.000000850 -0.000000465 22 6 -0.000000363 -0.000000950 -0.000000451 23 6 -0.000000265 -0.000000863 -0.000000409 24 6 -0.000000168 -0.000000605 -0.000000461 25 6 -0.000000179 -0.000000447 -0.000000402 26 6 0.000000232 0.000000456 0.000000162 27 6 0.000000188 0.000000676 0.000000236 28 6 0.000000352 0.000000873 0.000000339 29 6 0.000000384 0.000000992 0.000000322 30 6 0.000000267 0.000000845 0.000000320 31 6 0.000000171 0.000000534 0.000000367 32 1 -0.000000147 -0.000000011 0.000000868 33 1 0.000000019 0.000000395 0.000000751 34 1 0.000000051 0.000000058 -0.000000099 35 1 0.000000083 0.000000162 -0.000000111 36 1 -0.000000220 -0.000000729 -0.000000524 37 1 -0.000000307 -0.000000953 -0.000000422 38 1 -0.000000405 -0.000001172 -0.000000484 39 1 -0.000000135 -0.000000509 -0.000000429 40 1 -0.000000056 -0.000000283 -0.000000360 41 1 0.000000214 0.000000603 0.000000135 42 1 0.000000424 0.000001180 0.000000415 43 1 0.000000294 0.000000885 0.000000384 44 1 -0.000000012 0.000000058 0.000000384 45 1 -0.000000084 -0.000000117 0.000000206 46 1 0.000000191 0.000000312 -0.000000428 47 1 0.000000189 0.000000253 -0.000000564 48 1 0.000000262 0.000000505 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001180 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000025 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -3.59D-11 DEPred=-1.79D-12 R= 2.01D+01 Trust test= 2.01D+01 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-9.06474090D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 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D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.272035D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963375 7.974681 6.690756 2 9 0 -2.005712 10.809890 2.800688 3 9 0 2.376880 9.376348 -0.045207 4 8 0 1.082203 8.429153 4.468244 5 7 0 1.113725 11.197460 5.094421 6 7 0 2.110731 10.925695 5.960574 7 7 0 2.709673 12.600566 4.564313 8 7 0 -0.487485 7.381426 6.489829 9 7 0 3.762027 4.214178 11.976212 10 6 0 3.041272 11.791806 5.602530 11 6 0 1.488460 12.192837 4.270749 12 6 0 -0.111224 10.433390 5.111897 13 6 0 -0.056027 9.193826 4.178892 14 6 0 -1.351086 8.339117 4.375552 15 6 0 -1.359638 7.114139 3.454086 16 6 0 -1.472872 7.892048 5.805469 17 6 0 -2.183148 7.278333 8.048176 18 6 0 -0.863339 7.033935 7.768625 19 6 0 2.979138 4.695380 11.264643 20 6 0 0.124099 6.441115 8.680365 21 6 0 -0.114185 6.366109 10.060064 22 6 0 0.815960 5.792554 10.910350 23 6 0 2.015210 5.286097 10.390445 24 6 0 2.268731 5.363311 9.014989 25 6 0 1.329038 5.936199 8.173046 26 6 0 0.063084 9.648904 2.729765 27 6 0 1.179770 9.297356 1.971189 28 6 0 1.290967 9.730395 0.659123 29 6 0 0.322972 10.513909 0.051134 30 6 0 -0.795760 10.871930 0.795771 31 6 0 -0.904814 10.438428 2.106545 32 1 0 3.992245 11.844978 6.115379 33 1 0 0.847745 12.585387 3.493338 34 1 0 0.913499 7.994712 5.326200 35 1 0 -2.211899 8.970712 4.138445 36 1 0 -2.733204 7.070664 8.954769 37 1 0 -1.027587 6.775012 10.479589 38 1 0 0.624876 5.741281 11.976805 39 1 0 3.197437 4.972029 8.613622 40 1 0 1.520209 5.990306 7.107171 41 1 0 1.956271 8.687226 2.415414 42 1 0 0.444782 10.833879 -0.977524 43 1 0 -1.585662 11.482761 0.372741 44 1 0 -0.939444 11.086307 4.831002 45 1 0 -0.257529 10.108584 6.143626 46 1 0 -0.475115 6.499508 3.636284 47 1 0 -2.250844 6.507578 3.634403 48 1 0 -1.360417 7.421573 2.405468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638190 4.240739 4.790052 0.000000 5 N 5.436666 3.891312 5.597122 2.838417 0.000000 6 N 5.915082 5.190702 6.208116 3.085067 1.348369 7 N 7.622601 5.343383 5.635070 4.478680 2.190153 8 N 2.553890 5.260147 7.408845 2.765585 4.367282 9 N 9.343899 12.687020 13.156030 9.017597 10.155727 10 C 7.197949 5.855470 6.178413 4.053640 2.080111 11 C 6.593035 4.035202 5.229664 3.790695 1.345227 12 C 4.083236 3.012063 5.822690 2.419819 1.443817 13 C 4.030936 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875091 2.436718 3.842160 15 C 3.713292 3.808270 5.596803 2.953026 5.047944 16 C 1.735558 4.222136 7.159200 2.933439 4.256974 17 C 1.713547 6.327678 9.523569 4.980242 5.912157 18 C 2.541054 6.343757 8.777351 4.077289 5.328705 19 C 8.184603 11.570416 12.255076 7.983137 9.155789 20 C 3.980310 7.628427 9.477669 4.755231 6.038309 21 C 4.696554 8.719152 10.834363 6.079140 7.036145 22 C 6.070422 9.944955 11.632036 6.965865 7.945232 23 C 6.760362 10.211980 11.214445 6.769179 7.987789 24 C 6.292555 9.303420 9.909758 5.610716 7.123355 25 C 4.977691 7.983462 8.970634 4.472282 6.099604 26 C 5.258511 2.373359 3.623314 2.355569 3.015538 27 C 6.417900 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341879 4.030659 4.674993 29 C 7.831496 3.615303 2.349865 4.943025 5.150463 30 C 6.916897 2.342547 3.606890 4.793846 4.714922 31 C 5.596670 1.353438 4.065411 3.682803 3.684837 32 H 7.980658 6.930661 6.830545 4.780089 3.122100 33 H 6.782826 3.431379 5.015724 4.275476 2.135545 34 H 4.110057 4.777576 5.736062 0.976365 3.217361 35 H 2.840966 2.283569 6.222892 3.354573 4.114860 36 H 2.448669 7.237664 10.603240 6.044148 6.836051 37 H 4.420603 8.729404 11.363480 6.582072 7.289945 38 H 6.768008 10.807956 12.681167 7.988260 8.796367 39 H 7.118211 9.743900 9.749187 5.797421 7.448666 40 H 4.920739 7.362494 7.959628 3.619912 5.597396 41 H 6.556614 4.511258 2.589683 2.246042 3.766727 42 H 8.865273 4.503374 2.593573 5.987103 6.119492 43 H 7.356768 2.554236 4.507039 5.763260 5.446315 44 H 4.151771 2.309872 6.139982 3.358440 2.072981 45 H 3.489197 3.837084 6.765939 2.724385 2.041279 46 H 4.206824 4.649768 5.473888 2.615517 5.169268 47 H 3.464302 4.389198 6.571544 3.936616 5.953736 48 H 4.608589 3.471786 4.877944 3.352112 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426361 6.416295 0.000000 9 N 9.162922 11.241672 7.628251 0.000000 10 C 1.320702 1.357182 5.717594 9.927928 0.000000 11 C 2.201903 1.320524 5.654940 11.322644 2.084632 12 C 2.428929 3.599160 3.369682 10.039895 3.467600 13 C 3.296755 4.404943 2.968397 10.008627 4.285966 14 C 4.602918 5.889426 2.476519 10.046346 5.720083 15 C 5.731832 6.920461 3.169831 10.357020 6.772326 16 C 4.697795 6.419057 1.303868 8.888698 5.968819 17 C 6.008221 8.025157 2.305287 7.756521 7.324424 18 C 5.221105 7.349925 1.377438 6.859215 6.524975 19 C 8.228251 10.366244 6.483145 1.162239 9.078693 20 C 5.608514 7.846394 2.461030 5.390397 6.827362 21 C 6.522721 8.777579 3.730522 4.829850 7.698358 22 C 7.247472 9.497755 4.874883 3.508082 8.313603 23 C 7.172025 9.376969 5.086127 2.591339 8.142554 24 C 6.347797 8.507691 4.248052 3.509883 7.318965 25 C 5.513723 7.703434 2.867343 4.832066 6.620230 26 C 4.032515 4.368330 4.425231 11.345273 4.659873 27 C 4.408329 4.469462 5.183497 11.515521 4.782688 28 C 5.496011 5.049863 6.532815 12.830093 5.634737 29 C 6.187659 5.515366 7.205975 13.918376 6.311907 30 C 5.926699 5.429379 6.685877 13.787724 6.218836 31 C 4.917771 4.876472 5.360280 12.567061 5.442898 32 H 2.099795 2.149816 6.334941 9.624524 1.081753 33 H 3.230629 2.148021 6.151667 12.269040 3.144841 34 H 3.229002 5.002060 1.921694 8.162671 4.361388 35 H 5.082051 6.130178 3.320910 10.942715 6.139864 36 H 6.876785 8.915202 3.348993 7.712111 8.177485 37 H 6.891930 9.104651 4.071564 5.633663 8.093797 38 H 8.079662 10.312187 5.833895 3.489092 9.114780 39 H 6.608005 8.650398 4.888183 3.492866 7.456569 40 H 5.101124 7.181677 2.519357 5.646940 6.183444 41 H 4.195564 4.527650 4.927262 10.708770 4.579667 42 H 7.135896 6.242025 8.279488 14.920584 7.138382 43 H 6.722910 6.104808 7.446188 14.699341 6.989616 44 H 3.256577 3.959818 4.084375 10.971965 4.115712 45 H 2.511938 4.184314 2.758646 9.215200 3.742741 46 H 5.628503 6.944567 2.986746 9.629668 6.651280 47 H 6.629793 7.911761 3.467925 10.535658 7.733246 48 H 6.080009 6.931682 4.176796 11.319273 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374603 1.552438 0.000000 14 C 4.788023 2.542724 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204304 4.782153 4.813015 3.912257 4.670203 18 C 6.661859 4.379518 4.266505 3.668016 4.343731 19 C 10.360914 8.962778 8.925028 8.915562 9.256359 20 C 7.374856 5.359814 5.279500 4.930517 5.474343 21 C 8.368715 6.405243 6.525913 6.142992 6.763849 22 C 9.246631 7.484590 7.592202 7.340617 7.878813 23 C 9.242900 7.673293 7.625206 7.538688 7.927447 24 C 8.352189 6.826714 6.592813 6.594154 6.866885 25 C 7.375558 5.627586 5.337022 5.232403 5.557437 26 C 3.298170 2.514032 1.523566 2.534569 2.995633 27 C 3.710401 3.580683 2.532167 3.620003 3.662515 28 C 4.375668 4.720968 3.806714 4.767384 4.656428 29 C 4.688530 5.079993 4.350247 5.121795 5.096047 30 C 4.363248 4.392022 3.848214 4.420222 4.637412 31 C 3.672804 3.108368 2.562049 3.123245 3.615748 32 H 3.129313 4.453988 5.212205 6.623386 7.622727 33 H 1.081194 2.858399 3.576237 4.862506 5.899884 34 H 4.366785 2.653891 1.922023 2.480059 3.073658 35 H 4.908386 2.738590 2.167764 1.093678 2.154428 36 H 8.123986 5.740242 5.872316 4.948580 5.669752 37 H 8.615858 6.560150 6.818605 6.309543 7.041517 38 H 10.087202 8.347736 8.555182 8.272377 8.857752 39 H 8.597745 7.282567 6.933644 7.070189 7.209465 40 H 6.820388 5.136506 4.617562 4.606842 4.785557 41 H 3.993799 3.820294 2.723204 3.860302 3.814275 42 H 5.520906 6.127853 5.434079 6.172877 6.060657 43 H 5.014869 5.072943 4.697425 5.095098 5.350760 44 H 2.726354 1.091399 2.187957 2.814949 4.224995 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055755 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752081 10.290041 6.760420 27 C 4.869611 7.232942 6.550392 10.525408 7.367876 28 C 6.123986 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983444 8.548521 12.909427 9.544151 30 C 5.868156 8.211952 7.959615 12.727801 9.090934 31 C 4.526454 6.850060 6.606924 11.486447 7.762234 32 H 6.751978 7.919938 7.032499 8.868938 7.123443 33 H 5.723517 7.622183 7.212801 11.277777 8.073475 34 H 2.436187 4.184683 3.169493 7.100533 3.779846 35 H 2.118643 4.260395 4.329888 9.798369 5.699543 36 H 3.490157 1.080555 2.214651 6.603661 2.938675 37 H 4.826328 2.738690 2.728249 4.582033 2.162193 38 H 6.863798 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761657 6.903005 42 H 7.638113 10.050432 9.625273 13.927484 10.614803 43 H 6.513101 8.771916 8.660999 13.621288 9.867021 44 H 3.381926 5.137867 5.005711 9.878815 6.125890 45 H 2.550381 3.917351 3.530027 8.124261 4.475602 46 H 2.764064 4.794657 4.184803 8.566132 5.079884 47 H 2.689893 4.481076 4.392496 9.426418 5.577321 48 H 3.434239 5.704170 5.400074 10.234689 6.522225 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033770 9.075254 9.029447 7.920558 6.709406 27 C 8.700369 9.608569 9.363335 8.141110 7.055685 28 C 10.083182 10.991810 10.722637 9.478815 8.417625 29 C 10.843156 11.851447 11.708759 10.519759 9.377262 30 C 10.324441 11.432516 11.452548 10.358163 9.126905 31 C 8.970359 10.102089 10.183126 9.140831 7.877982 32 H 7.901981 8.349393 8.074886 7.306863 6.800024 33 H 9.095417 10.057617 10.110030 9.201425 8.145122 34 H 5.110572 6.003478 5.847815 4.729491 3.537609 35 H 6.800730 8.070150 8.398354 7.541225 6.166402 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253183 9.046732 8.670194 7.395974 6.411856 42 H 11.920644 12.917983 12.746563 11.537080 10.416435 43 H 11.053941 12.214232 12.317440 11.269094 10.005228 44 H 7.092561 8.250075 8.560364 7.781441 6.545142 45 H 5.418962 6.519368 6.815952 6.094615 4.903523 46 H 6.435294 7.421502 7.300191 6.144112 4.914723 47 H 6.773068 7.928175 8.083028 7.119453 5.808728 48 H 7.826872 8.928792 8.928324 7.816196 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632355 5.619137 6.445083 7.211822 7.222883 33 H 3.133954 3.638451 4.047246 4.051565 3.593593 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097994 36 H 7.295014 8.309026 9.596138 10.023515 9.207202 37 H 8.337182 9.144808 10.514349 11.160467 10.517358 38 H 10.054496 10.633246 12.018595 12.848764 12.383751 39 H 8.143532 8.179325 9.463125 10.596753 10.577015 40 H 5.888144 6.118071 7.457757 8.466642 8.308293 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976793 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652279 4.735099 5.441108 5.223925 47 H 4.005067 4.724220 5.637664 5.959449 5.405799 48 H 2.663180 3.187431 3.925585 4.235473 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483078 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432177 4.992597 4.943481 0.000000 35 H 2.826886 7.117659 4.779483 3.483024 0.000000 36 H 7.847485 8.722836 8.547666 5.226741 5.203741 37 H 9.140216 8.363587 9.278202 5.640293 6.814235 38 H 11.037444 9.107722 10.902324 7.027930 8.939597 39 H 9.436738 7.355974 9.471092 5.015987 8.079455 40 H 7.118482 6.432091 7.550304 2.749109 5.623592 41 H 3.368667 5.273170 4.193616 3.168536 4.519164 42 H 3.389583 7.994753 4.818586 6.929466 6.058258 43 H 2.135477 8.013872 4.107966 6.553553 4.569802 44 H 2.800645 5.152355 2.688983 3.638211 2.564083 45 H 4.101926 4.590908 3.792125 2.551068 3.022428 46 H 4.247332 7.394407 6.229632 2.649472 3.061933 47 H 4.426932 8.580165 6.823556 3.884174 2.514479 48 H 3.065672 7.872797 5.720526 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306862 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761545 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808569 10.093136 7.332186 5.429190 42 H 11.086561 12.243681 13.920547 11.572747 9.485728 43 H 9.717750 11.163455 13.134130 11.540355 9.228545 44 H 6.028965 7.106446 9.059741 8.294962 6.099186 45 H 4.822909 5.523248 7.340160 6.664973 4.587917 46 H 5.806158 6.871096 8.446844 6.371399 4.035798 47 H 5.371782 6.958768 8.857350 7.538853 5.152527 48 H 6.700823 8.106802 9.918430 8.081799 5.696713 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976519 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491170 6.396890 6.059442 4.762528 4.399947 47 H 4.892506 6.874093 5.986096 4.910843 4.820451 48 H 3.549985 5.132954 4.547083 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918973142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2415 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2354 1318. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000019 -0.000000313 -0.000000343 2 9 0.000000123 0.000000419 0.000000252 3 9 0.000000386 0.000001066 0.000000329 4 8 0.000000149 0.000000224 -0.000000014 5 7 -0.000000069 0.000000260 0.000000435 6 7 0.000000035 -0.000000164 0.000000737 7 7 -0.000000251 0.000000089 0.000000889 8 7 -0.000000029 -0.000000202 -0.000000313 9 7 -0.000000424 -0.000001069 -0.000000571 10 6 -0.000000117 0.000000130 0.000000804 11 6 0.000000123 0.000000357 0.000000658 12 6 -0.000000031 -0.000000031 0.000000308 13 6 0.000000055 0.000000183 0.000000119 14 6 0.000000075 0.000000103 -0.000000142 15 6 0.000000174 0.000000333 -0.000000376 16 6 -0.000000078 -0.000000096 -0.000000275 17 6 -0.000000184 -0.000000489 -0.000000445 18 6 -0.000000143 -0.000000501 -0.000000304 19 6 -0.000000206 -0.000001046 -0.000000375 20 6 -0.000000180 -0.000000583 -0.000000447 21 6 -0.000000288 -0.000000851 -0.000000395 22 6 -0.000000354 -0.000000992 -0.000000459 23 6 -0.000000333 -0.000000826 -0.000000540 24 6 -0.000000187 -0.000000574 -0.000000437 25 6 -0.000000092 -0.000000480 -0.000000378 26 6 0.000000119 0.000000517 0.000000206 27 6 0.000000318 0.000000643 0.000000154 28 6 0.000000296 0.000000941 0.000000231 29 6 0.000000322 0.000000980 0.000000417 30 6 0.000000335 0.000000781 0.000000355 31 6 0.000000181 0.000000639 0.000000132 32 1 -0.000000154 -0.000000024 0.000000901 33 1 0.000000057 0.000000342 0.000000814 34 1 -0.000000018 0.000000026 0.000000017 35 1 0.000000099 0.000000181 -0.000000114 36 1 -0.000000237 -0.000000724 -0.000000473 37 1 -0.000000365 -0.000000960 -0.000000414 38 1 -0.000000424 -0.000001197 -0.000000479 39 1 -0.000000140 -0.000000481 -0.000000421 40 1 -0.000000044 -0.000000254 -0.000000387 41 1 0.000000248 0.000000594 0.000000177 42 1 0.000000425 0.000001167 0.000000454 43 1 0.000000322 0.000000854 0.000000404 44 1 -0.000000047 0.000000107 0.000000350 45 1 -0.000000107 -0.000000167 0.000000291 46 1 0.000000208 0.000000305 -0.000000430 47 1 0.000000209 0.000000270 -0.000000565 48 1 0.000000265 0.000000510 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001197 RMS 0.000000453 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 0.000000033 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 2.77D-11 DEPred=-3.27D-12 R=-8.48D+00 Trust test=-8.48D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.63664551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 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2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14049 A68 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 -0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 -0.00000 0.00000 -0.00000 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D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.283897D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963370 7.974701 6.690766 2 9 0 -2.005714 10.809885 2.800681 3 9 0 2.376883 9.376343 -0.045204 4 8 0 1.082204 8.429160 4.468248 5 7 0 1.113723 11.197468 5.094416 6 7 0 2.110725 10.925711 5.960576 7 7 0 2.709674 12.600568 4.564303 8 7 0 -0.487484 7.381429 6.489833 9 7 0 3.762023 4.214153 11.976203 10 6 0 3.041268 11.791819 5.602529 11 6 0 1.488462 12.192837 4.270736 12 6 0 -0.111225 10.433398 5.111894 13 6 0 -0.056027 9.193830 4.178893 14 6 0 -1.351085 8.339121 4.375557 15 6 0 -1.359636 7.114139 3.454094 16 6 0 -1.472870 7.892056 5.805475 17 6 0 -2.183143 7.278351 8.048185 18 6 0 -0.863338 7.033943 7.768631 19 6 0 2.979135 4.695360 11.264638 20 6 0 0.124100 6.441115 8.680367 21 6 0 -0.114191 6.366088 10.060064 22 6 0 0.815952 5.792526 10.910347 23 6 0 2.015208 5.286085 10.390442 24 6 0 2.268736 5.363320 9.014988 25 6 0 1.329045 5.936213 8.173048 26 6 0 0.063084 9.648903 2.729764 27 6 0 1.179772 9.297355 1.971190 28 6 0 1.290968 9.730390 0.659123 29 6 0 0.322972 10.513898 0.051130 30 6 0 -0.795761 10.871919 0.795765 31 6 0 -0.904815 10.438423 2.106541 32 1 0 3.992238 11.844996 6.115382 33 1 0 0.847751 12.585379 3.493318 34 1 0 0.913498 7.994719 5.326205 35 1 0 -2.211899 8.970714 4.138447 36 1 0 -2.733199 7.070687 8.954780 37 1 0 -1.027599 6.774978 10.479591 38 1 0 0.624862 5.741236 11.976800 39 1 0 3.197447 4.972050 8.613621 40 1 0 1.520221 5.990337 7.107176 41 1 0 1.956274 8.687229 2.415419 42 1 0 0.444782 10.833866 -0.977529 43 1 0 -1.585665 11.482747 0.372732 44 1 0 -0.939446 11.086313 4.830995 45 1 0 -0.257531 10.108595 6.143624 46 1 0 -0.475113 6.499511 3.636294 47 1 0 -2.250841 6.507578 3.634413 48 1 0 -1.360416 7.421570 2.405475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436658 3.891315 5.597121 2.838416 0.000000 6 N 5.915072 5.190706 6.208122 3.085071 1.348369 7 N 7.622592 5.343387 5.635063 4.478675 2.190152 8 N 2.553890 5.260149 7.408846 2.765586 4.367288 9 N 9.343900 12.687028 13.156027 9.017600 10.155746 10 C 7.197939 5.855474 6.178416 4.053640 2.080111 11 C 6.593028 4.035206 5.229653 3.790688 1.345227 12 C 4.083229 3.012065 5.822689 2.419819 1.443817 13 C 4.030933 2.883120 4.878049 1.401433 2.494205 14 C 2.844725 3.002240 5.875092 2.436718 3.842159 15 C 3.713297 3.808267 5.596805 2.953027 5.047944 16 C 1.735557 4.222136 7.159201 2.933438 4.256973 17 C 1.713547 6.327678 9.523569 4.980241 5.912154 18 C 2.541054 6.343760 8.777351 4.077289 5.328709 19 C 8.184604 11.570423 12.255074 7.983139 9.155807 20 C 3.980310 7.628431 9.477668 4.755232 6.038319 21 C 4.696554 8.719165 10.834368 6.079147 7.036169 22 C 6.070422 9.944967 11.632040 6.965871 7.945258 23 C 6.760363 10.211986 11.214444 6.769180 7.987805 24 C 6.292556 9.303420 9.909750 5.610711 7.123358 25 C 4.977692 7.983459 8.970626 4.472276 6.099602 26 C 5.258509 2.373359 3.623314 2.355569 3.015539 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341878 4.030660 4.674993 29 C 7.831496 3.615303 2.349865 4.943025 5.150464 30 C 6.916895 2.342547 3.606890 4.793846 4.714924 31 C 5.596668 1.353438 4.065411 3.682804 3.684840 32 H 7.980647 6.930665 6.830552 4.780092 3.122100 33 H 6.782822 3.431383 5.015705 4.275466 2.135545 34 H 4.110053 4.777576 5.736063 0.976366 3.217362 35 H 2.840965 2.283567 6.222893 3.354573 4.114860 36 H 2.448668 7.237663 10.603240 6.044147 6.836047 37 H 4.420603 8.729423 11.363490 6.582083 7.289979 38 H 6.768008 10.807973 12.681174 7.988269 8.796401 39 H 7.118213 9.743894 9.749173 5.797412 7.448661 40 H 4.920741 7.362483 7.959614 3.619897 5.597380 41 H 6.556614 4.511258 2.589683 2.246043 3.766725 42 H 8.865273 4.503374 2.593572 5.987103 6.119493 43 H 7.356767 2.554236 4.507039 5.763261 5.446318 44 H 4.151764 2.309873 6.139981 3.358440 2.072981 45 H 3.489188 3.837084 6.765939 2.724385 2.041279 46 H 4.206829 4.649765 5.473890 2.615517 5.169267 47 H 3.464309 4.389196 6.571547 3.936616 5.953736 48 H 4.608593 3.471783 4.877948 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426368 6.416299 0.000000 9 N 9.162945 11.241693 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927952 0.000000 11 C 2.201904 1.320524 5.654944 11.322663 2.084632 12 C 2.428929 3.599160 3.369688 10.039911 3.467600 13 C 3.296758 4.404940 2.968399 10.008633 4.285968 14 C 4.602919 5.889424 2.476518 10.046346 5.720083 15 C 5.731835 6.920458 3.169827 10.357010 6.772327 16 C 4.697794 6.419055 1.303868 8.888699 5.968818 17 C 6.008215 8.025154 2.305287 7.756522 7.324418 18 C 5.221108 7.349928 1.377439 6.859216 6.524977 19 C 8.228272 10.366263 6.483146 1.162239 9.078715 20 C 5.608524 7.846403 2.461030 5.390397 6.827371 21 C 6.522746 8.777605 3.730525 4.829850 7.698383 22 C 7.247499 9.497784 4.874885 3.508083 8.313632 23 C 7.172044 9.376985 5.086128 2.591339 8.142573 24 C 6.347802 8.507690 4.248050 3.509883 7.318968 25 C 5.513723 7.703428 2.867340 4.832066 6.620226 26 C 4.032520 4.368328 4.425232 11.345277 4.659876 27 C 4.408335 4.469457 5.183497 11.515522 4.782691 28 C 5.496017 5.049859 6.532816 12.830093 5.634741 29 C 6.187665 5.515365 7.205976 13.918377 6.311912 30 C 5.926705 5.429381 6.685878 13.787728 6.218841 31 C 4.917776 4.876473 5.360282 12.567066 5.442902 32 H 2.099795 2.149816 6.334946 9.624551 1.081753 33 H 3.230629 2.148021 6.151670 12.269056 3.144841 34 H 3.229008 5.002058 1.921694 8.162674 4.361391 35 H 5.082051 6.130177 3.320911 10.942716 6.139864 36 H 6.876776 8.915196 3.348994 7.712113 8.177477 37 H 6.891963 9.104688 4.071569 5.633663 8.093832 38 H 8.079697 10.312225 5.833897 3.489092 9.114818 39 H 6.608002 8.650387 4.888180 3.492866 7.456562 40 H 5.101108 7.181654 2.519351 5.646940 6.183425 41 H 4.195569 4.527641 4.927262 10.708769 4.579668 42 H 7.135902 6.242024 8.279488 14.920585 7.138387 43 H 6.722916 6.104811 7.446189 14.699346 6.989622 44 H 3.256576 3.959819 4.084382 10.971982 4.115712 45 H 2.511936 4.184315 2.758654 9.215218 3.742740 46 H 5.628507 6.944564 2.986741 9.629656 6.651281 47 H 6.629795 7.911759 3.467919 10.535644 7.733247 48 H 6.080013 6.931680 4.176793 11.319264 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559267 1.532888 0.000000 16 C 5.442575 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782152 4.813014 3.912257 4.670203 18 C 6.661863 4.379523 4.266507 3.668016 4.343728 19 C 10.360932 8.962793 8.925033 8.915561 9.256350 20 C 7.374865 5.359823 5.279503 4.930516 5.474337 21 C 8.368741 6.405265 6.525924 6.142995 6.763842 22 C 9.246658 7.484612 7.592212 7.340619 7.878804 23 C 9.242916 7.673307 7.625210 7.538688 7.927439 24 C 8.352189 6.826717 6.592811 6.594151 6.866877 25 C 7.375553 5.627585 5.337018 5.232399 5.557431 26 C 3.298165 2.514032 1.523567 2.534569 2.995633 27 C 3.710393 3.580682 2.532167 3.620004 3.662517 28 C 4.375660 4.720967 3.806715 4.767385 4.656429 29 C 4.688526 5.079993 4.350247 5.121795 5.096047 30 C 4.363247 4.392022 3.848214 4.420222 4.637411 31 C 3.672804 3.108369 2.562049 3.123245 3.615746 32 H 3.129313 4.453988 5.212208 6.623387 7.622729 33 H 1.081194 2.858399 3.576231 4.862503 5.899878 34 H 4.366783 2.653892 1.922022 2.480057 3.073655 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123983 5.740239 5.872314 4.948580 5.669754 37 H 8.615894 6.560179 6.818621 6.309550 7.041511 38 H 10.087238 8.347763 8.555195 8.272380 8.857743 39 H 8.597735 7.282564 6.933638 7.070184 7.209457 40 H 6.820367 5.136493 4.617550 4.606835 4.785553 41 H 3.993788 3.820293 2.723204 3.860304 3.814278 42 H 5.520902 6.127853 5.434079 6.172877 6.060657 43 H 5.014870 5.072944 4.697425 5.095098 5.350758 44 H 2.726357 1.091399 2.187957 2.814949 4.224995 45 H 3.301555 1.091499 2.176595 2.730011 4.173125 46 H 6.055750 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941790 3.762217 2.451889 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752083 10.290044 6.760422 27 C 4.869612 7.232941 6.550393 10.525409 7.367877 28 C 6.123987 8.525267 7.902972 11.860791 8.747644 29 C 6.573552 8.983444 8.548522 12.909428 9.544152 30 C 5.868156 8.211952 7.959616 12.727805 9.090936 31 C 4.526454 6.850059 6.606926 11.486452 7.762237 32 H 6.751976 7.919931 7.032501 8.868962 7.123452 33 H 5.723516 7.622183 7.212806 11.277792 8.073483 34 H 2.436184 4.184680 3.169492 7.100536 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699544 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826333 2.738686 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881283 4.631996 2.674342 3.407062 40 H 3.777507 4.032293 2.684770 4.592372 2.151113 41 H 4.887107 7.130762 6.272196 9.761656 6.903004 42 H 7.638113 10.050432 9.625274 13.927485 10.614803 43 H 6.513101 8.771916 8.661001 13.621293 9.867023 44 H 3.381927 5.137867 5.005717 9.878832 6.125901 45 H 2.550380 3.917348 3.530034 8.124279 4.475614 46 H 2.764064 4.794658 4.184800 8.566120 5.079877 47 H 2.689893 4.481077 4.392491 9.426405 5.577312 48 H 3.434239 5.704170 5.400072 10.234680 6.522219 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033779 9.075263 9.029450 7.920554 6.709401 27 C 8.700376 9.608575 9.363335 8.141104 7.055679 28 C 10.083189 10.991816 10.722637 9.478809 8.417618 29 C 10.843164 11.851455 11.708761 10.519753 9.377256 30 C 10.324451 11.432525 11.452552 10.358159 9.126900 31 C 8.970370 10.102099 10.183131 9.140829 7.877978 32 H 7.902006 8.349423 8.074905 7.306866 6.800022 33 H 9.095442 10.057643 10.110043 9.201423 8.145116 34 H 5.110578 6.003484 5.847817 4.729488 3.537604 35 H 6.800735 8.070154 8.398355 7.541223 6.166399 36 H 2.928705 4.249048 5.271935 5.285649 4.289517 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253189 9.046737 8.670193 7.395967 6.411848 42 H 11.920652 12.917990 12.746563 11.537074 10.416428 43 H 11.053951 12.214242 12.317444 11.269090 10.005224 44 H 7.092583 8.250099 8.560379 7.781445 6.545143 45 H 5.418986 6.519392 6.815968 6.094621 4.903525 46 H 6.435285 7.421491 7.300180 6.144103 4.914716 47 H 6.773055 7.928161 8.083016 7.119445 5.808722 48 H 7.826867 8.928785 8.928316 7.816188 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632360 5.619142 6.445089 7.211829 7.222890 33 H 3.133944 3.638435 4.047230 4.051553 3.593587 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760413 4.038209 4.995286 5.051054 4.097994 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337197 9.144821 10.514362 11.160482 10.517374 38 H 10.054508 10.633256 12.018605 12.848776 12.383765 39 H 8.143523 8.179313 9.463113 10.596742 10.577006 40 H 5.888131 6.118057 7.457743 8.466628 8.308281 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983709 4.921158 4.976792 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652280 4.735099 5.441107 5.223924 47 H 4.005067 4.724222 5.637666 5.959449 5.405798 48 H 2.663180 3.187433 3.925587 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483084 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432176 4.992602 4.943476 0.000000 35 H 2.826885 7.117659 4.779482 3.483022 0.000000 36 H 7.847484 8.722826 8.547666 5.226738 5.203740 37 H 9.140234 8.363621 9.278238 5.640303 6.814244 38 H 11.037459 9.107761 10.902359 7.027938 8.939604 39 H 9.436731 7.355969 9.471080 5.015980 8.079451 40 H 7.118470 6.432072 7.550282 2.749094 5.623586 41 H 3.368667 5.273174 4.193598 3.168537 4.519166 42 H 3.389583 7.994761 4.818574 6.929466 6.058259 43 H 2.135477 8.013879 4.107964 6.553552 4.569802 44 H 2.800645 5.152354 2.688987 3.638213 2.564082 45 H 4.101926 4.590906 3.792127 2.551070 3.022426 46 H 4.247331 7.394411 6.229623 2.649469 3.061933 47 H 4.426931 8.580167 6.823551 3.884172 2.514479 48 H 3.065671 7.872801 5.720518 3.745643 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306851 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761552 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808579 10.093143 7.332174 5.429176 42 H 11.086560 12.243695 13.920558 11.572735 9.485715 43 H 9.717749 11.163473 13.134145 11.540346 9.228534 44 H 6.028963 7.106477 9.059770 8.294960 6.099175 45 H 4.822905 5.523280 7.340190 6.664973 4.587907 46 H 5.806160 6.871087 8.446832 6.371391 4.035795 47 H 5.371784 6.958755 8.857334 7.538846 5.152527 48 H 6.700824 8.106799 9.918423 8.081790 5.696708 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469431 5.976518 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491173 6.396890 6.059439 4.762528 4.399947 47 H 4.892509 6.874093 5.986095 4.910843 4.820451 48 H 3.549989 5.132954 4.547081 4.414828 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916922918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000027 0.000002 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2237. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2372 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1770. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3103 757. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000127 -0.000000311 -0.000000369 2 9 0.000000126 0.000000427 0.000000246 3 9 0.000000402 0.000001052 0.000000305 4 8 0.000000038 0.000000177 0.000000094 5 7 -0.000000014 0.000000044 0.000000519 6 7 -0.000000170 0.000000023 0.000000538 7 7 -0.000000045 0.000000336 0.000000890 8 7 -0.000000052 -0.000000224 -0.000000253 9 7 -0.000000337 -0.000001101 -0.000000489 10 6 -0.000000077 -0.000000060 0.000000812 11 6 -0.000000053 0.000000217 0.000000843 12 6 -0.000000038 0.000000093 0.000000315 13 6 0.000000060 0.000000213 0.000000070 14 6 0.000000089 0.000000207 -0.000000158 15 6 0.000000208 0.000000313 -0.000000374 16 6 0.000000046 -0.000000164 -0.000000230 17 6 -0.000000180 -0.000000591 -0.000000416 18 6 -0.000000108 -0.000000396 -0.000000435 19 6 -0.000000496 -0.000000904 -0.000000643 20 6 -0.000000190 -0.000000595 -0.000000376 21 6 -0.000000289 -0.000000866 -0.000000393 22 6 -0.000000230 -0.000001009 -0.000000474 23 6 -0.000000252 -0.000000856 -0.000000422 24 6 -0.000000195 -0.000000619 -0.000000334 25 6 -0.000000105 -0.000000487 -0.000000404 26 6 0.000000171 0.000000508 0.000000184 27 6 0.000000208 0.000000660 0.000000237 28 6 0.000000342 0.000000898 0.000000303 29 6 0.000000351 0.000000992 0.000000361 30 6 0.000000285 0.000000821 0.000000351 31 6 0.000000268 0.000000534 0.000000267 32 1 -0.000000114 -0.000000014 0.000000880 33 1 0.000000041 0.000000374 0.000000789 34 1 0.000000073 0.000000050 -0.000000120 35 1 0.000000080 0.000000157 -0.000000112 36 1 -0.000000221 -0.000000720 -0.000000495 37 1 -0.000000324 -0.000000932 -0.000000429 38 1 -0.000000418 -0.000001153 -0.000000503 39 1 -0.000000162 -0.000000495 -0.000000436 40 1 -0.000000074 -0.000000272 -0.000000369 41 1 0.000000220 0.000000592 0.000000143 42 1 0.000000428 0.000001178 0.000000419 43 1 0.000000300 0.000000881 0.000000392 44 1 -0.000000017 0.000000064 0.000000378 45 1 -0.000000090 -0.000000122 0.000000223 46 1 0.000000184 0.000000313 -0.000000431 47 1 0.000000191 0.000000255 -0.000000564 48 1 0.000000263 0.000000512 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001178 RMS 0.000000451 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 0.000000029 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= -8.19D-12 DEPred=-5.28D-12 R= 1.55D+00 Trust test= 1.55D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.75017438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 -0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 -0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 -0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 -0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 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0.00000 3.14116 D85 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D103 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0.00122 D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.792968D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963375 7.974681 6.690756 2 9 0 -2.005711 10.809891 2.800688 3 9 0 2.376882 9.376348 -0.045205 4 8 0 1.082202 8.429152 4.468244 5 7 0 1.113725 11.197460 5.094420 6 7 0 2.110732 10.925694 5.960571 7 7 0 2.709671 12.600567 4.564312 8 7 0 -0.487485 7.381424 6.489828 9 7 0 3.762028 4.214180 11.976212 10 6 0 3.041273 11.791806 5.602527 11 6 0 1.488457 12.192838 4.270749 12 6 0 -0.111224 10.433389 5.111898 13 6 0 -0.056027 9.193825 4.178893 14 6 0 -1.351087 8.339116 4.375552 15 6 0 -1.359638 7.114139 3.454085 16 6 0 -1.472873 7.892046 5.805469 17 6 0 -2.183148 7.278333 8.048176 18 6 0 -0.863340 7.033935 7.768625 19 6 0 2.979139 4.695381 11.264643 20 6 0 0.124099 6.441114 8.680365 21 6 0 -0.114185 6.366109 10.060064 22 6 0 0.815960 5.792554 10.910350 23 6 0 2.015210 5.286098 10.390445 24 6 0 2.268731 5.363310 9.014989 25 6 0 1.329038 5.936198 8.173046 26 6 0 0.063084 9.648904 2.729765 27 6 0 1.179771 9.297356 1.971190 28 6 0 1.290968 9.730395 0.659124 29 6 0 0.322974 10.513910 0.051135 30 6 0 -0.795758 10.871931 0.795772 31 6 0 -0.904813 10.438429 2.106546 32 1 0 3.992246 11.844978 6.115374 33 1 0 0.847741 12.585388 3.493340 34 1 0 0.913499 7.994710 5.326200 35 1 0 -2.211900 8.970712 4.138445 36 1 0 -2.733204 7.070665 8.954770 37 1 0 -1.027587 6.775013 10.479589 38 1 0 0.624877 5.741283 11.976805 39 1 0 3.197436 4.972029 8.613622 40 1 0 1.520208 5.990305 7.107171 41 1 0 1.956271 8.687225 2.415415 42 1 0 0.444784 10.833881 -0.977523 43 1 0 -1.585660 11.482762 0.372742 44 1 0 -0.939444 11.086306 4.831004 45 1 0 -0.257527 10.108582 6.143627 46 1 0 -0.475116 6.499508 3.636283 47 1 0 -2.250845 6.507578 3.634401 48 1 0 -1.360417 7.421573 2.405468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638190 4.240739 4.790052 0.000000 5 N 5.436666 3.891310 5.597121 2.838418 0.000000 6 N 5.915084 5.190701 6.208113 3.085067 1.348369 7 N 7.622600 5.343380 5.635067 4.478681 2.190152 8 N 2.553890 5.260147 7.408845 2.765585 4.367283 9 N 9.343899 12.687019 13.156028 9.017596 10.155725 10 C 7.197950 5.855468 6.178408 4.053640 2.080111 11 C 6.593034 4.035200 5.229663 3.790697 1.345227 12 C 4.083235 3.012064 5.822690 2.419819 1.443817 13 C 4.030936 2.883121 4.878049 1.401433 2.494206 14 C 2.844724 3.002242 5.875091 2.436718 3.842160 15 C 3.713293 3.808270 5.596803 2.953026 5.047944 16 C 1.735558 4.222137 7.159200 2.933439 4.256975 17 C 1.713547 6.327678 9.523569 4.980242 5.912157 18 C 2.541054 6.343757 8.777351 4.077289 5.328705 19 C 8.184603 11.570415 12.255074 7.983136 9.155788 20 C 3.980310 7.628427 9.477668 4.755231 6.038309 21 C 4.696555 8.719152 10.834363 6.079140 7.036144 22 C 6.070422 9.944954 11.632035 6.965864 7.945231 23 C 6.760362 10.211979 11.214444 6.769178 7.987788 24 C 6.292555 9.303420 9.909757 5.610715 7.123355 25 C 4.977691 7.983462 8.970633 4.472282 6.099604 26 C 5.258510 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645482 3.656409 28 C 7.586999 4.076726 1.341879 4.030659 4.674991 29 C 7.831497 3.615303 2.349865 4.943024 5.150461 30 C 6.916897 2.342547 3.606890 4.793846 4.714920 31 C 5.596670 1.353438 4.065411 3.682803 3.684836 32 H 7.980660 6.930659 6.830540 4.780090 3.122100 33 H 6.782824 3.431376 5.015727 4.275478 2.135545 34 H 4.110057 4.777577 5.736062 0.976365 3.217362 35 H 2.840965 2.283569 6.222892 3.354574 4.114860 36 H 2.448669 7.237664 10.603240 6.044148 6.836051 37 H 4.420603 8.729404 11.363479 6.582071 7.289945 38 H 6.768008 10.807956 12.681165 7.988259 8.796366 39 H 7.118212 9.743900 9.749186 5.797420 7.448666 40 H 4.920739 7.362494 7.959627 3.619912 5.597397 41 H 6.556614 4.511258 2.589683 2.246042 3.766727 42 H 8.865274 4.503374 2.593573 5.987102 6.119490 43 H 7.356768 2.554236 4.507039 5.763260 5.446313 44 H 4.151769 2.309873 6.139983 3.358440 2.072981 45 H 3.489198 3.837085 6.765938 2.724385 2.041279 46 H 4.206825 4.649768 5.473889 2.615516 5.169268 47 H 3.464303 4.389199 6.571545 3.936616 5.953736 48 H 4.608590 3.471786 4.877945 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426364 6.416297 0.000000 9 N 9.162921 11.241673 7.628250 0.000000 10 C 1.320702 1.357182 5.717596 9.927929 0.000000 11 C 2.201903 1.320524 5.654942 11.322644 2.084632 12 C 2.428929 3.599160 3.369682 10.039893 3.467600 13 C 3.296755 4.404943 2.968396 10.008626 4.285966 14 C 4.602918 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920461 3.169831 10.357020 6.772326 16 C 4.697797 6.419058 1.303868 8.888698 5.968821 17 C 6.008223 8.025158 2.305287 7.756521 7.324426 18 C 5.221106 7.349927 1.377438 6.859215 6.524977 19 C 8.228251 10.366244 6.483145 1.162239 9.078694 20 C 5.608515 7.846396 2.461030 5.390396 6.827364 21 C 6.522722 8.777580 3.730523 4.829849 7.698360 22 C 7.247473 9.497756 4.874883 3.508082 8.313605 23 C 7.172026 9.376970 5.086127 2.591339 8.142556 24 C 6.347798 8.507693 4.248052 3.509883 7.318967 25 C 5.513725 7.703436 2.867343 4.832066 6.620232 26 C 4.032513 4.368328 4.425231 11.345271 4.659871 27 C 4.408326 4.469461 5.183496 11.515520 4.782686 28 C 5.496007 5.049861 6.532815 12.830091 5.634733 29 C 6.187656 5.515363 7.205975 13.918374 6.311903 30 C 5.926697 5.429375 6.685877 13.787723 6.218832 31 C 4.917769 4.876469 5.360280 12.567060 5.442895 32 H 2.099795 2.149816 6.334944 9.624526 1.081753 33 H 3.230629 2.148021 6.151668 12.269039 3.144841 34 H 3.229003 5.002062 1.921694 8.162670 4.361390 35 H 5.082051 6.130177 3.320910 10.942714 6.139864 36 H 6.876786 8.915202 3.348994 7.712111 8.177487 37 H 6.891931 9.104651 4.071564 5.633663 8.093799 38 H 8.079663 10.312187 5.833895 3.489092 9.114781 39 H 6.608005 8.650400 4.888183 3.492865 7.456571 40 H 5.101125 7.181680 2.519357 5.646940 6.183447 41 H 4.195561 4.527650 4.927261 10.708768 4.579666 42 H 7.135892 6.242020 8.279488 14.920583 7.138377 43 H 6.722908 6.104803 7.446188 14.699340 6.989612 44 H 3.256578 3.959817 4.084374 10.971962 4.115712 45 H 2.511938 4.184314 2.758646 9.215197 3.742742 46 H 5.628503 6.944568 2.986746 9.629669 6.651280 47 H 6.629794 7.911761 3.467926 10.535659 7.733246 48 H 6.080008 6.931681 4.176796 11.319274 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374603 1.552438 0.000000 14 C 4.788023 2.542724 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965393 2.519490 1.503118 2.479308 17 C 7.204304 4.782152 4.813014 3.912257 4.670203 18 C 6.661859 4.379517 4.266504 3.668016 4.343731 19 C 10.360914 8.962776 8.925026 8.915561 9.256360 20 C 7.374856 5.359813 5.279499 4.930517 5.474343 21 C 8.368715 6.405242 6.525913 6.142992 6.763849 22 C 9.246630 7.484588 7.592201 7.340617 7.878813 23 C 9.242900 7.673291 7.625205 7.538688 7.927448 24 C 8.352190 6.826712 6.592812 6.594154 6.866885 25 C 7.375559 5.627585 5.337022 5.232403 5.557438 26 C 3.298169 2.514032 1.523566 2.534569 2.995633 27 C 3.710402 3.580683 2.532167 3.620003 3.662515 28 C 4.375667 4.720968 3.806714 4.767384 4.656428 29 C 4.688528 5.079993 4.350247 5.121795 5.096047 30 C 4.363245 4.392021 3.848214 4.420223 4.637412 31 C 3.672802 3.108368 2.562049 3.123246 3.615748 32 H 3.129313 4.453988 5.212205 6.623386 7.622727 33 H 1.081194 2.858399 3.576238 4.862506 5.899884 34 H 4.366788 2.653891 1.922023 2.480059 3.073657 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123985 5.740240 5.872315 4.948580 5.669753 37 H 8.615857 6.560148 6.818604 6.309543 7.041518 38 H 10.087201 8.347734 8.555181 8.272377 8.857753 39 H 8.597746 7.282566 6.933644 7.070189 7.209465 40 H 6.820390 5.136505 4.617562 4.606842 4.785557 41 H 3.993800 3.820294 2.723204 3.860302 3.814275 42 H 5.520904 6.127853 5.434079 6.172877 6.060658 43 H 5.014865 5.072943 4.697425 5.095098 5.350760 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730013 4.173126 46 H 6.055756 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451255 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290039 6.760420 27 C 4.869611 7.232941 6.550392 10.525407 7.367876 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548521 12.909425 9.544151 30 C 5.868157 8.211952 7.959615 12.727800 9.090934 31 C 4.526454 6.850060 6.606924 11.486446 7.762234 32 H 6.751980 7.919940 7.032502 8.868940 7.123446 33 H 5.723517 7.622182 7.212801 11.277776 8.073474 34 H 2.436187 4.184683 3.169493 7.100532 3.779846 35 H 2.118643 4.260395 4.329887 9.798369 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826328 2.738690 2.728249 4.582033 2.162193 38 H 6.863798 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887106 7.130762 6.272195 9.761656 6.903004 42 H 7.638113 10.050432 9.625273 13.927482 10.614802 43 H 6.513101 8.771916 8.660999 13.621287 9.867020 44 H 3.381926 5.137864 5.005709 9.878812 6.125888 45 H 2.550382 3.917350 3.530026 8.124258 4.475601 46 H 2.764064 4.794657 4.184803 8.566133 5.079884 47 H 2.689893 4.481077 4.392497 9.426419 5.577322 48 H 3.434239 5.704170 5.400075 10.234689 6.522225 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033769 9.075253 9.029446 7.920557 6.709406 27 C 8.700369 9.608568 9.363334 8.141109 7.055685 28 C 10.083181 10.991809 10.722636 9.478815 8.417625 29 C 10.843155 11.851446 11.708758 10.519758 9.377262 30 C 10.324441 11.432515 11.452547 10.358162 9.126905 31 C 8.970358 10.102088 10.183125 9.140831 7.877982 32 H 7.901984 8.349396 8.074888 7.306866 6.800027 33 H 9.095416 10.057616 10.110029 9.201425 8.145123 34 H 5.110572 6.003477 5.847814 4.729491 3.537609 35 H 6.800730 8.070150 8.398354 7.541225 6.166402 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253182 9.046731 8.670193 7.395973 6.411855 42 H 11.920644 12.917982 12.746562 11.537080 10.416435 43 H 11.053940 12.214231 12.317439 11.269093 10.005228 44 H 7.092558 8.250073 8.560361 7.781439 6.545141 45 H 5.418960 6.519365 6.815949 6.094613 4.903521 46 H 6.435295 7.421503 7.300191 6.144112 4.914723 47 H 6.773069 7.928176 8.083030 7.119454 5.808729 48 H 7.826873 8.928793 8.928325 7.816196 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632353 5.619133 6.445078 7.211816 7.222879 33 H 3.133955 3.638453 4.047248 4.051565 3.593592 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038208 4.995285 5.051054 4.097994 36 H 7.295014 8.309026 9.596138 10.023515 9.207202 37 H 8.337181 9.144808 10.514348 11.160467 10.517357 38 H 10.054495 10.633245 12.018594 12.848763 12.383750 39 H 8.143531 8.179324 9.463124 10.596752 10.577014 40 H 5.888144 6.118071 7.457757 8.466641 8.308293 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652279 4.735099 5.441108 5.223926 47 H 4.005067 4.724220 5.637665 5.959449 5.405800 48 H 2.663180 3.187430 3.925585 4.235473 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483076 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432177 4.992599 4.943483 0.000000 35 H 2.826886 7.117660 4.779482 3.483024 0.000000 36 H 7.847485 8.722838 8.547664 5.226741 5.203741 37 H 9.140216 8.363590 9.278200 5.640292 6.814235 38 H 11.037443 9.107724 10.902322 7.027929 8.939597 39 H 9.436738 7.355977 9.471093 5.015986 8.079455 40 H 7.118482 6.432094 7.550306 2.749108 5.623592 41 H 3.368667 5.273167 4.193619 3.168536 4.519164 42 H 3.389583 7.994747 4.818585 6.929466 6.058258 43 H 2.135477 8.013867 4.107963 6.553553 4.569803 44 H 2.800646 5.152355 2.688982 3.638211 2.564082 45 H 4.101927 4.590908 3.792124 2.551068 3.022429 46 H 4.247333 7.394408 6.229633 2.649471 3.061933 47 H 4.426933 8.580166 6.823555 3.884174 2.514479 48 H 3.065673 7.872796 5.720526 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306862 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761545 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808568 10.093134 7.332185 5.429190 42 H 11.086561 12.243680 13.920546 11.572747 9.485728 43 H 9.717750 11.163455 13.134129 11.540354 9.228545 44 H 6.028963 7.106443 9.059738 8.294960 6.099185 45 H 4.822908 5.523246 7.340157 6.664971 4.587916 46 H 5.806159 6.871096 8.446845 6.371400 4.035799 47 H 5.371783 6.958770 8.857352 7.538854 5.152528 48 H 6.700823 8.106803 9.918430 8.081799 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976519 4.522264 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491170 6.396891 6.059442 4.762528 4.399948 47 H 4.892506 6.874093 5.986097 4.910842 4.820452 48 H 3.549985 5.132954 4.547083 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9919576795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000028 -0.000002 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2743 2596. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1332 708. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000021 -0.000000330 -0.000000337 2 9 0.000000134 0.000000414 0.000000255 3 9 0.000000387 0.000001066 0.000000316 4 8 0.000000125 0.000000207 -0.000000002 5 7 -0.000000092 0.000000171 0.000000541 6 7 -0.000000026 -0.000000117 0.000000606 7 7 -0.000000087 0.000000163 0.000000897 8 7 -0.000000029 -0.000000190 -0.000000279 9 7 -0.000000396 -0.000001095 -0.000000543 10 6 -0.000000141 0.000000123 0.000000825 11 6 0.000000067 0.000000266 0.000000714 12 6 -0.000000041 0.000000003 0.000000309 13 6 0.000000082 0.000000218 0.000000099 14 6 0.000000105 0.000000091 -0.000000167 15 6 0.000000180 0.000000324 -0.000000397 16 6 -0.000000062 -0.000000046 -0.000000278 17 6 -0.000000150 -0.000000494 -0.000000412 18 6 -0.000000162 -0.000000519 -0.000000287 19 6 -0.000000236 -0.000001017 -0.000000407 20 6 -0.000000183 -0.000000589 -0.000000422 21 6 -0.000000295 -0.000000838 -0.000000443 22 6 -0.000000407 -0.000000959 -0.000000458 23 6 -0.000000294 -0.000000859 -0.000000479 24 6 -0.000000172 -0.000000575 -0.000000479 25 6 -0.000000155 -0.000000443 -0.000000393 26 6 0.000000163 0.000000484 0.000000174 27 6 0.000000272 0.000000663 0.000000181 28 6 0.000000318 0.000000908 0.000000285 29 6 0.000000367 0.000000972 0.000000361 30 6 0.000000288 0.000000817 0.000000340 31 6 0.000000186 0.000000593 0.000000234 32 1 -0.000000163 -0.000000015 0.000000885 33 1 0.000000035 0.000000370 0.000000782 34 1 -0.000000031 0.000000044 0.000000013 35 1 0.000000097 0.000000191 -0.000000114 36 1 -0.000000229 -0.000000727 -0.000000509 37 1 -0.000000337 -0.000000971 -0.000000420 38 1 -0.000000421 -0.000001193 -0.000000475 39 1 -0.000000126 -0.000000496 -0.000000431 40 1 -0.000000042 -0.000000271 -0.000000374 41 1 0.000000226 0.000000612 0.000000158 42 1 0.000000423 0.000001176 0.000000436 43 1 0.000000305 0.000000870 0.000000391 44 1 -0.000000027 0.000000093 0.000000363 45 1 -0.000000101 -0.000000165 0.000000265 46 1 0.000000202 0.000000308 -0.000000432 47 1 0.000000199 0.000000261 -0.000000565 48 1 0.000000264 0.000000502 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001193 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000023 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= 5.46D-12 DEPred=-5.79D-12 R=-9.42D-01 Trust test=-9.42D-01 RLast= 5.34D-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 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.02626130D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 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D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.787777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974696 6.690763 2 9 0 -2.005713 10.809886 2.800684 3 9 0 2.376883 9.376345 -0.045205 4 8 0 1.082204 8.429158 4.468247 5 7 0 1.113724 11.197466 5.094416 6 7 0 2.110727 10.925707 5.960574 7 7 0 2.709671 12.600570 4.564304 8 7 0 -0.487484 7.381428 6.489832 9 7 0 3.762023 4.214158 11.976206 10 6 0 3.041269 11.791818 5.602527 11 6 0 1.488459 12.192839 4.270739 12 6 0 -0.111225 10.433396 5.111895 13 6 0 -0.056026 9.193829 4.178893 14 6 0 -1.351085 8.339119 4.375555 15 6 0 -1.359636 7.114139 3.454092 16 6 0 -1.472870 7.892054 5.805473 17 6 0 -2.183144 7.278346 8.048183 18 6 0 -0.863338 7.033941 7.768629 19 6 0 2.979135 4.695364 11.264640 20 6 0 0.124100 6.441115 8.680367 21 6 0 -0.114189 6.366095 10.060064 22 6 0 0.815955 5.792535 10.910349 23 6 0 2.015208 5.286087 10.390444 24 6 0 2.268734 5.363314 9.014989 25 6 0 1.329042 5.936207 8.173048 26 6 0 0.063085 9.648903 2.729764 27 6 0 1.179772 9.297356 1.971190 28 6 0 1.290968 9.730392 0.659123 29 6 0 0.322972 10.513902 0.051132 30 6 0 -0.795761 10.871922 0.795767 31 6 0 -0.904814 10.438424 2.106542 32 1 0 3.992240 11.844993 6.115378 33 1 0 0.847746 12.585383 3.493324 34 1 0 0.913499 7.994717 5.326204 35 1 0 -2.211898 8.970713 4.138446 36 1 0 -2.733200 7.070681 8.954777 37 1 0 -1.027595 6.774990 10.479591 38 1 0 0.624867 5.741251 11.976802 39 1 0 3.197442 4.972039 8.613621 40 1 0 1.520216 5.990324 7.107174 41 1 0 1.956274 8.687228 2.415417 42 1 0 0.444782 10.833870 -0.977527 43 1 0 -1.585664 11.482751 0.372735 44 1 0 -0.939446 11.086311 4.830997 45 1 0 -0.257530 10.108592 6.143624 46 1 0 -0.475113 6.499509 3.636291 47 1 0 -2.250841 6.507578 3.634411 48 1 0 -1.360415 7.421570 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436660 3.891313 5.597121 2.838417 0.000000 6 N 5.915075 5.190703 6.208119 3.085070 1.348369 7 N 7.622594 5.343384 5.635064 4.478678 2.190152 8 N 2.553890 5.260148 7.408846 2.765585 4.367287 9 N 9.343900 12.687026 13.156030 9.017600 10.155743 10 C 7.197942 5.855471 6.178413 4.053641 2.080111 11 C 6.593029 4.035203 5.229657 3.790692 1.345227 12 C 4.083230 3.012064 5.822690 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494206 14 C 2.844725 3.002240 5.875092 2.436718 3.842160 15 C 3.713296 3.808268 5.596805 2.953027 5.047944 16 C 1.735557 4.222136 7.159201 2.933438 4.256974 17 C 1.713547 6.327677 9.523569 4.980241 5.912155 18 C 2.541054 6.343758 8.777352 4.077289 5.328709 19 C 8.184604 11.570421 12.255076 7.983139 9.155804 20 C 3.980310 7.628430 9.477669 4.755232 6.038318 21 C 4.696554 8.719160 10.834368 6.079145 7.036163 22 C 6.070422 9.944963 11.632040 6.965870 7.945252 23 C 6.760362 10.211984 11.214446 6.769180 7.987803 24 C 6.292555 9.303420 9.909754 5.610714 7.123361 25 C 4.977691 7.983460 8.970630 4.472279 6.099605 26 C 5.258509 2.373359 3.623314 2.355569 3.015538 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341878 4.030660 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150463 30 C 6.916895 2.342547 3.606890 4.793846 4.714923 31 C 5.596668 1.353438 4.065411 3.682804 3.684838 32 H 7.980651 6.930663 6.830548 4.780092 3.122100 33 H 6.782821 3.431380 5.015713 4.275471 2.135545 34 H 4.110054 4.777576 5.736063 0.976366 3.217362 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237662 10.603241 6.044147 6.836049 37 H 4.420603 8.729417 11.363487 6.582080 7.289969 38 H 6.768008 10.807968 12.681172 7.988266 8.796392 39 H 7.118212 9.743897 9.749180 5.797416 7.448666 40 H 4.920740 7.362487 7.959620 3.619903 5.597389 41 H 6.556614 4.511258 2.589683 2.246043 3.766726 42 H 8.865273 4.503374 2.593572 5.987103 6.119492 43 H 7.356766 2.554236 4.507039 5.763261 5.446316 44 H 4.151764 2.309872 6.139981 3.358440 2.072981 45 H 3.489190 3.837084 6.765939 2.724385 2.041279 46 H 4.206828 4.649766 5.473891 2.615517 5.169268 47 H 3.464308 4.389196 6.571547 3.936616 5.953736 48 H 4.608592 3.471784 4.877947 3.352112 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162942 11.241692 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927951 0.000000 11 C 2.201903 1.320524 5.654944 11.322661 2.084632 12 C 2.428929 3.599160 3.369686 10.039907 3.467600 13 C 3.296757 4.404941 2.968399 10.008632 4.285967 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731834 6.920459 3.169828 10.357012 6.772327 16 C 4.697795 6.419056 1.303868 8.888699 5.968819 17 C 6.008218 8.025155 2.305287 7.756522 7.324422 18 C 5.221109 7.349929 1.377439 6.859216 6.524979 19 C 8.228270 10.366262 6.483145 1.162239 9.078714 20 C 5.608523 7.846403 2.461030 5.390397 6.827371 21 C 6.522741 8.777599 3.730524 4.829850 7.698378 22 C 7.247494 9.497778 4.874885 3.508083 8.313627 23 C 7.172042 9.376985 5.086128 2.591339 8.142572 24 C 6.347805 8.507696 4.248051 3.509883 7.318973 25 C 5.513727 7.703435 2.867341 4.832066 6.620233 26 C 4.032517 4.368328 4.425232 11.345276 4.659874 27 C 4.408332 4.469458 5.183498 11.515523 4.782689 28 C 5.496013 5.049859 6.532816 12.830094 5.634738 29 C 6.187662 5.515364 7.205976 13.918378 6.311909 30 C 5.926702 5.429378 6.685878 13.787728 6.218838 31 C 4.917773 4.876471 5.360282 12.567065 5.442899 32 H 2.099795 2.149816 6.334947 9.624550 1.081753 33 H 3.230629 2.148021 6.151670 12.269055 3.144841 34 H 3.229007 5.002061 1.921694 8.162674 4.361391 35 H 5.082051 6.130176 3.320910 10.942716 6.139864 36 H 6.876780 8.915199 3.348994 7.712112 8.177481 37 H 6.891954 9.104677 4.071567 5.633663 8.093823 38 H 8.079689 10.312216 5.833896 3.489092 9.114809 39 H 6.608008 8.650397 4.888181 3.492866 7.456572 40 H 5.101117 7.181667 2.519353 5.646940 6.183437 41 H 4.195566 4.527645 4.927263 10.708771 4.579668 42 H 7.135899 6.242022 8.279488 14.920586 7.138383 43 H 6.722912 6.104808 7.446189 14.699345 6.989618 44 H 3.256577 3.959818 4.084379 10.971978 4.115712 45 H 2.511937 4.184315 2.758651 9.215214 3.742741 46 H 5.628506 6.944566 2.986742 9.629659 6.651282 47 H 6.629795 7.911760 3.467921 10.535647 7.733247 48 H 6.080012 6.931680 4.176794 11.319266 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879775 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782152 4.813014 3.912257 4.670203 18 C 6.661863 4.379521 4.266506 3.668016 4.343728 19 C 10.360930 8.962790 8.925032 8.915562 9.256352 20 C 7.374864 5.359821 5.279503 4.930516 5.474338 21 C 8.368734 6.405258 6.525921 6.142994 6.763844 22 C 9.246651 7.484606 7.592209 7.340618 7.878807 23 C 9.242914 7.673303 7.625209 7.538688 7.927441 24 C 8.352193 6.826717 6.592812 6.594152 6.866879 25 C 7.375559 5.627587 5.337020 5.232401 5.557432 26 C 3.298167 2.514032 1.523567 2.534569 2.995633 27 C 3.710396 3.580682 2.532167 3.620004 3.662517 28 C 4.375662 4.720968 3.806715 4.767384 4.656429 29 C 4.688526 5.079993 4.350247 5.121795 5.096047 30 C 4.363246 4.392022 3.848214 4.420222 4.637411 31 C 3.672802 3.108368 2.562049 3.123245 3.615747 32 H 3.129313 4.453988 5.212207 6.623387 7.622729 33 H 1.081194 2.858399 3.576234 4.862504 5.899880 34 H 4.366785 2.653892 1.922022 2.480057 3.073656 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123983 5.740239 5.872315 4.948580 5.669753 37 H 8.615883 6.560170 6.818615 6.309548 7.041513 38 H 10.087228 8.347755 8.555191 8.272379 8.857746 39 H 8.597743 7.282567 6.933641 7.070186 7.209458 40 H 6.820378 5.136499 4.617555 4.606837 4.785553 41 H 3.993792 3.820293 2.723205 3.860304 3.814277 42 H 5.520902 6.127853 5.434079 6.172877 6.060658 43 H 5.014868 5.072943 4.697424 5.095098 5.350759 44 H 2.726356 1.091399 2.187957 2.814948 4.224994 45 H 3.301554 1.091499 2.176595 2.730012 4.173125 46 H 6.055752 4.217260 2.780181 2.167488 1.092404 47 H 6.834433 4.708818 3.511356 2.171037 1.093014 48 H 5.861767 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290044 6.760422 27 C 4.869612 7.232942 6.550393 10.525410 7.367877 28 C 6.123987 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983444 8.548522 12.909429 9.544152 30 C 5.868156 8.211952 7.959616 12.727804 9.090936 31 C 4.526454 6.850059 6.606925 11.486451 7.762237 32 H 6.751978 7.919935 7.032503 8.868962 7.123453 33 H 5.723516 7.622182 7.212805 11.277791 8.073482 34 H 2.436185 4.184681 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761658 6.903005 42 H 7.638113 10.050432 9.625274 13.927485 10.614804 43 H 6.513100 8.771915 8.661000 13.621292 9.867023 44 H 3.381926 5.137865 5.005714 9.878827 6.125897 45 H 2.550380 3.917349 3.530032 8.124274 4.475611 46 H 2.764064 4.794658 4.184800 8.566123 5.079878 47 H 2.689893 4.481077 4.392492 9.426408 5.577314 48 H 3.434239 5.704170 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033776 9.075261 9.029450 7.920556 6.709404 27 C 8.700375 9.608574 9.363336 8.141107 7.055682 28 C 10.083187 10.991814 10.722638 9.478812 8.417622 29 C 10.843161 11.851453 11.708761 10.519756 9.377259 30 C 10.324448 11.432522 11.452551 10.358161 9.126902 31 C 8.970366 10.102096 10.183130 9.140830 7.877980 32 H 7.902002 8.349419 8.074905 7.306872 6.800028 33 H 9.095435 10.057636 10.110042 9.201427 8.145121 34 H 5.110576 6.003482 5.847817 4.729490 3.537607 35 H 6.800734 8.070153 8.398355 7.541224 6.166400 36 H 2.928706 4.249049 5.271935 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253188 9.046736 8.670195 7.395970 6.411852 42 H 11.920650 12.917988 12.746564 11.537077 10.416431 43 H 11.053948 12.214239 12.317444 11.269092 10.005226 44 H 7.092576 8.250091 8.560375 7.781445 6.545144 45 H 5.418979 6.519385 6.815964 6.094620 4.903525 46 H 6.435288 7.421494 7.300183 6.144104 4.914717 47 H 6.773059 7.928165 8.083019 7.119446 5.808722 48 H 7.826868 8.928787 8.928318 7.816190 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632357 5.619139 6.445085 7.211824 7.222885 33 H 3.133948 3.638442 4.047236 4.051557 3.593588 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995286 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337192 9.144817 10.514358 11.160477 10.517369 38 H 10.054504 10.633254 12.018602 12.848772 12.383760 39 H 8.143527 8.179319 9.463118 10.596747 10.577010 40 H 5.888137 6.118063 7.457749 8.466634 8.308286 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921158 4.976793 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005068 4.724222 5.637666 5.959449 5.405799 48 H 2.663181 3.187433 3.925587 4.235473 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483081 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432176 4.992602 4.943479 0.000000 35 H 2.826885 7.117659 4.779481 3.483022 0.000000 36 H 7.847484 8.722831 8.547665 5.226739 5.203741 37 H 9.140228 8.363613 9.278226 5.640299 6.814241 38 H 11.037454 9.107753 10.902349 7.027936 8.939602 39 H 9.436734 7.355979 9.471088 5.015984 8.079452 40 H 7.118475 6.432084 7.550293 2.749100 5.623588 41 H 3.368667 5.273172 4.193606 3.168537 4.519165 42 H 3.389583 7.994756 4.818577 6.929467 6.058258 43 H 2.135477 8.013874 4.107963 6.553552 4.569801 44 H 2.800645 5.152354 2.688985 3.638212 2.564082 45 H 4.101926 4.590907 3.792126 2.551069 3.022427 46 H 4.247332 7.394410 6.229627 2.649470 3.061933 47 H 4.426932 8.580167 6.823552 3.884172 2.514479 48 H 3.065672 7.872800 5.720521 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306855 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761550 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808576 10.093142 7.332180 5.429182 42 H 11.086560 12.243690 13.920555 11.572741 9.485721 43 H 9.717749 11.163467 13.134140 11.540350 9.228538 44 H 6.028963 7.106466 9.059761 8.294962 6.099180 45 H 4.822906 5.523269 7.340181 6.664974 4.587912 46 H 5.806159 6.871090 8.446836 6.371392 4.035794 47 H 5.371783 6.958759 8.857339 7.538847 5.152525 48 H 6.700823 8.106800 9.918425 8.081792 5.696709 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976518 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491173 6.396891 6.059441 4.762528 4.399947 47 H 4.892508 6.874093 5.986095 4.910842 4.820451 48 H 3.549988 5.132955 4.547082 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917101613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2858 2397. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2576 448. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000038 -0.000000329 -0.000000374 2 9 0.000000122 0.000000437 0.000000223 3 9 0.000000407 0.000001054 0.000000299 4 8 0.000000037 0.000000201 0.000000066 5 7 -0.000000131 0.000000061 0.000000484 6 7 -0.000000027 -0.000000032 0.000000660 7 7 -0.000000099 0.000000203 0.000000978 8 7 -0.000000080 -0.000000168 -0.000000439 9 7 -0.000000382 -0.000001072 -0.000000530 10 6 -0.000000072 0.000000054 0.000000724 11 6 0.000000063 0.000000351 0.000000750 12 6 -0.000000101 0.000000019 0.000000303 13 6 0.000000046 0.000000242 0.000000055 14 6 0.000000066 0.000000185 -0.000000096 15 6 0.000000208 0.000000316 -0.000000361 16 6 0.000000007 -0.000000168 -0.000000249 17 6 -0.000000255 -0.000000562 -0.000000411 18 6 -0.000000137 -0.000000422 -0.000000329 19 6 -0.000000328 -0.000001007 -0.000000497 20 6 -0.000000152 -0.000000615 -0.000000344 21 6 -0.000000289 -0.000000862 -0.000000386 22 6 -0.000000342 -0.000000966 -0.000000456 23 6 -0.000000296 -0.000000835 -0.000000429 24 6 -0.000000170 -0.000000612 -0.000000438 25 6 -0.000000129 -0.000000471 -0.000000437 26 6 0.000000228 0.000000480 0.000000191 27 6 0.000000186 0.000000668 0.000000241 28 6 0.000000330 0.000000893 0.000000320 29 6 0.000000368 0.000000986 0.000000353 30 6 0.000000272 0.000000831 0.000000342 31 6 0.000000254 0.000000534 0.000000286 32 1 -0.000000150 -0.000000032 0.000000877 33 1 0.000000028 0.000000361 0.000000797 34 1 0.000000091 0.000000031 -0.000000100 35 1 0.000000097 0.000000139 -0.000000106 36 1 -0.000000219 -0.000000721 -0.000000486 37 1 -0.000000322 -0.000000937 -0.000000430 38 1 -0.000000406 -0.000001164 -0.000000490 39 1 -0.000000135 -0.000000503 -0.000000432 40 1 -0.000000064 -0.000000268 -0.000000378 41 1 0.000000226 0.000000592 0.000000145 42 1 0.000000425 0.000001180 0.000000422 43 1 0.000000298 0.000000883 0.000000389 44 1 0.000000001 0.000000074 0.000000390 45 1 -0.000000075 -0.000000112 0.000000235 46 1 0.000000177 0.000000316 -0.000000436 47 1 0.000000201 0.000000259 -0.000000570 48 1 0.000000262 0.000000510 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001180 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000028 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= -2.36D-11 DEPred=-2.79D-12 R= 8.48D+00 Trust test= 8.48D+00 RLast= 3.56D-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 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.48954491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.926977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963376 7.974680 6.690756 2 9 0 -2.005710 10.809892 2.800689 3 9 0 2.376882 9.376349 -0.045205 4 8 0 1.082202 8.429150 4.468243 5 7 0 1.113725 11.197459 5.094420 6 7 0 2.110735 10.925692 5.960568 7 7 0 2.709668 12.600569 4.564311 8 7 0 -0.487486 7.381423 6.489828 9 7 0 3.762028 4.214182 11.976213 10 6 0 3.041274 11.791807 5.602523 11 6 0 1.488455 12.192839 4.270750 12 6 0 -0.111223 10.433388 5.111899 13 6 0 -0.056027 9.193824 4.178893 14 6 0 -1.351087 8.339116 4.375552 15 6 0 -1.359639 7.114138 3.454084 16 6 0 -1.472873 7.892045 5.805468 17 6 0 -2.183149 7.278332 8.048176 18 6 0 -0.863341 7.033934 7.768625 19 6 0 2.979139 4.695382 11.264644 20 6 0 0.124098 6.441114 8.680364 21 6 0 -0.114184 6.366111 10.060064 22 6 0 0.815961 5.792557 10.910350 23 6 0 2.015210 5.286098 10.390446 24 6 0 2.268730 5.363309 9.014989 25 6 0 1.329037 5.936196 8.173045 26 6 0 0.063085 9.648904 2.729766 27 6 0 1.179771 9.297356 1.971190 28 6 0 1.290969 9.730396 0.659125 29 6 0 0.322975 10.513911 0.051136 30 6 0 -0.795757 10.871932 0.795773 31 6 0 -0.904812 10.438430 2.106547 32 1 0 3.992248 11.844978 6.115368 33 1 0 0.847736 12.585391 3.493343 34 1 0 0.913499 7.994708 5.326199 35 1 0 -2.211900 8.970711 4.138445 36 1 0 -2.733205 7.070664 8.954769 37 1 0 -1.027586 6.775016 10.479589 38 1 0 0.624878 5.741287 11.976806 39 1 0 3.197435 4.972026 8.613622 40 1 0 1.520206 5.990301 7.107171 41 1 0 1.956271 8.687224 2.415415 42 1 0 0.444786 10.833883 -0.977521 43 1 0 -1.585659 11.482765 0.372743 44 1 0 -0.939445 11.086304 4.831007 45 1 0 -0.257525 10.108580 6.143628 46 1 0 -0.475117 6.499507 3.636282 47 1 0 -2.250845 6.507578 3.634400 48 1 0 -1.360417 7.421573 2.405467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638190 4.240739 4.790051 0.000000 5 N 5.436667 3.891309 5.597120 2.838419 0.000000 6 N 5.915086 5.190700 6.208108 3.085067 1.348369 7 N 7.622601 5.343377 5.635066 4.478683 2.190152 8 N 2.553890 5.260147 7.408845 2.765585 4.367284 9 N 9.343900 12.687018 13.156028 9.017596 10.155725 10 C 7.197953 5.855465 6.178404 4.053641 2.080111 11 C 6.593034 4.035197 5.229664 3.790699 1.345227 12 C 4.083235 3.012064 5.822690 2.419819 1.443817 13 C 4.030936 2.883121 4.878049 1.401433 2.494206 14 C 2.844724 3.002243 5.875091 2.436718 3.842160 15 C 3.713293 3.808271 5.596803 2.953026 5.047944 16 C 1.735557 4.222137 7.159200 2.933439 4.256976 17 C 1.713547 6.327678 9.523569 4.980243 5.912157 18 C 2.541053 6.343757 8.777350 4.077289 5.328706 19 C 8.184603 11.570414 12.255074 7.983136 9.155787 20 C 3.980310 7.628426 9.477668 4.755231 6.038309 21 C 4.696555 8.719150 10.834362 6.079139 7.036143 22 C 6.070422 9.944953 11.632034 6.965863 7.945230 23 C 6.760362 10.211978 11.214444 6.769177 7.987787 24 C 6.292555 9.303420 9.909757 5.610715 7.123356 25 C 4.977691 7.983462 8.970634 4.472282 6.099605 26 C 5.258510 2.373359 3.623314 2.355569 3.015536 27 C 6.417900 3.622585 2.346308 2.645482 3.656408 28 C 7.586999 4.076726 1.341879 4.030658 4.674990 29 C 7.831497 3.615303 2.349865 4.943024 5.150459 30 C 6.916897 2.342547 3.606890 4.793845 4.714918 31 C 5.596671 1.353438 4.065411 3.682803 3.684834 32 H 7.980663 6.930656 6.830534 4.780090 3.122100 33 H 6.782822 3.431373 5.015731 4.275481 2.135545 34 H 4.110057 4.777577 5.736061 0.976365 3.217363 35 H 2.840966 2.283570 6.222892 3.354574 4.114860 36 H 2.448669 7.237664 10.603240 6.044148 6.836052 37 H 4.420603 8.729402 11.363477 6.582070 7.289942 38 H 6.768008 10.807954 12.681164 7.988258 8.796364 39 H 7.118212 9.743900 9.749187 5.797420 7.448668 40 H 4.920739 7.362495 7.959628 3.619913 5.597400 41 H 6.556614 4.511258 2.589683 2.246041 3.766727 42 H 8.865274 4.503374 2.593573 5.987102 6.119488 43 H 7.356769 2.554236 4.507039 5.763260 5.446311 44 H 4.151767 2.309873 6.139984 3.358440 2.072980 45 H 3.489199 3.837086 6.765938 2.724384 2.041279 46 H 4.206825 4.649769 5.473889 2.615516 5.169268 47 H 3.464303 4.389199 6.571545 3.936615 5.953736 48 H 4.608590 3.471787 4.877945 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416299 0.000000 9 N 9.162921 11.241674 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927930 0.000000 11 C 2.201903 1.320524 5.654942 11.322644 2.084632 12 C 2.428930 3.599160 3.369681 10.039890 3.467600 13 C 3.296755 4.404943 2.968396 10.008625 4.285966 14 C 4.602919 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920461 3.169831 10.357021 6.772326 16 C 4.697799 6.419059 1.303868 8.888698 5.968823 17 C 6.008225 8.025159 2.305287 7.756521 7.324429 18 C 5.221109 7.349928 1.377439 6.859215 6.524980 19 C 8.228251 10.366246 6.483145 1.162239 9.078696 20 C 5.608517 7.846398 2.461030 5.390396 6.827366 21 C 6.522723 8.777580 3.730523 4.829850 7.698361 22 C 7.247473 9.497756 4.874883 3.508082 8.313606 23 C 7.172026 9.376972 5.086127 2.591339 8.142558 24 C 6.347799 8.507696 4.248052 3.509883 7.318970 25 C 5.513727 7.703439 2.867343 4.832066 6.620236 26 C 4.032511 4.368327 4.425231 11.345271 4.659868 27 C 4.408323 4.469460 5.183496 11.515519 4.782683 28 C 5.496003 5.049859 6.532815 12.830091 5.634729 29 C 6.187652 5.515359 7.205975 13.918374 6.311898 30 C 5.926694 5.429371 6.685877 13.787722 6.218828 31 C 4.917767 4.876465 5.360280 12.567059 5.442892 32 H 2.099795 2.149816 6.334947 9.624528 1.081753 33 H 3.230629 2.148021 6.151668 12.269039 3.144841 34 H 3.229004 5.002065 1.921694 8.162670 4.361392 35 H 5.082052 6.130176 3.320910 10.942714 6.139864 36 H 6.876789 8.915203 3.348994 7.712111 8.177490 37 H 6.891931 9.104650 4.071564 5.633663 8.093799 38 H 8.079662 10.312186 5.833895 3.489092 9.114781 39 H 6.608007 8.650405 4.888184 3.492866 7.456575 40 H 5.101128 7.181685 2.519357 5.646940 6.183452 41 H 4.195559 4.527651 4.927261 10.708768 4.579664 42 H 7.135888 6.242016 8.279488 14.920582 7.138371 43 H 6.722905 6.104798 7.446188 14.699339 6.989607 44 H 3.256578 3.959817 4.084372 10.971959 4.115713 45 H 2.511939 4.184314 2.758645 9.215193 3.742742 46 H 5.628503 6.944569 2.986746 9.629670 6.651281 47 H 6.629794 7.911761 3.467926 10.535661 7.733247 48 H 6.080007 6.931680 4.176796 11.319274 6.978179 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542724 1.564091 0.000000 15 C 5.879778 3.914627 2.559266 1.532888 0.000000 16 C 5.442578 2.965392 2.519490 1.503118 2.479308 17 C 7.204304 4.782151 4.813014 3.912257 4.670204 18 C 6.661860 4.379516 4.266504 3.668016 4.343731 19 C 10.360915 8.962774 8.925026 8.915562 9.256361 20 C 7.374857 5.359811 5.279499 4.930517 5.474344 21 C 8.368714 6.405239 6.525911 6.142992 6.763850 22 C 9.246629 7.484585 7.592200 7.340616 7.878814 23 C 9.242901 7.673289 7.625204 7.538688 7.927449 24 C 8.352192 6.826711 6.592812 6.594154 6.866886 25 C 7.375562 5.627584 5.337022 5.232403 5.557438 26 C 3.298169 2.514032 1.523566 2.534569 2.995633 27 C 3.710403 3.580683 2.532167 3.620003 3.662515 28 C 4.375667 4.720968 3.806714 4.767384 4.656428 29 C 4.688527 5.079993 4.350247 5.121796 5.096048 30 C 4.363243 4.392022 3.848214 4.420223 4.637413 31 C 3.672800 3.108368 2.562049 3.123246 3.615749 32 H 3.129313 4.453988 5.212205 6.623387 7.622727 33 H 1.081194 2.858399 3.576239 4.862506 5.899885 34 H 4.366790 2.653891 1.922023 2.480059 3.073657 35 H 4.908385 2.738591 2.167765 1.093678 2.154428 36 H 8.123984 5.740240 5.872315 4.948581 5.669754 37 H 8.615854 6.560145 6.818602 6.309543 7.041518 38 H 10.087199 8.347730 8.555179 8.272376 8.857754 39 H 8.597749 7.282565 6.933644 7.070190 7.209465 40 H 6.820394 5.136506 4.617562 4.606842 4.785557 41 H 3.993803 3.820294 2.723204 3.860302 3.814274 42 H 5.520902 6.127853 5.434079 6.172878 6.060658 43 H 5.014862 5.072943 4.697425 5.095099 5.350761 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730014 4.173126 46 H 6.055757 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594517 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026625 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157099 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290039 6.760419 27 C 4.869611 7.232941 6.550392 10.525406 7.367875 28 C 6.123986 8.525267 7.902971 11.860789 8.747643 29 C 6.573552 8.983444 8.548521 12.909425 9.544151 30 C 5.868157 8.211953 7.959615 12.727799 9.090934 31 C 4.526454 6.850060 6.606924 11.486445 7.762234 32 H 6.751982 7.919944 7.032506 8.868943 7.123449 33 H 5.723516 7.622180 7.212800 11.277776 8.073474 34 H 2.436188 4.184683 3.169493 7.100532 3.779846 35 H 2.118643 4.260395 4.329887 9.798369 5.699542 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826328 2.738690 2.728249 4.582034 2.162193 38 H 6.863798 5.067707 4.646990 2.672758 3.406914 39 H 6.182558 5.881280 4.631996 2.674342 3.407062 40 H 3.777511 4.032289 2.684769 4.592372 2.151113 41 H 4.887106 7.130762 6.272195 9.761655 6.903003 42 H 7.638113 10.050432 9.625273 13.927482 10.614802 43 H 6.513101 8.771916 8.660999 13.621287 9.867020 44 H 3.381924 5.137862 5.005706 9.878809 6.125885 45 H 2.550382 3.917350 3.530025 8.124254 4.475598 46 H 2.764064 4.794658 4.184804 8.566134 5.079885 47 H 2.689894 4.481078 4.392497 9.426421 5.577323 48 H 3.434239 5.704171 5.400075 10.234690 6.522225 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788677 2.410461 1.385673 0.000000 26 C 8.033768 9.075252 9.029445 7.920557 6.709406 27 C 8.700368 9.608567 9.363333 8.141109 7.055685 28 C 10.083180 10.991808 10.722636 9.478815 8.417625 29 C 10.843154 11.851445 11.708758 10.519758 9.377262 30 C 10.324440 11.432514 11.452547 10.358162 9.126905 31 C 8.970357 10.102087 10.183125 9.140831 7.877982 32 H 7.901986 8.349398 8.074891 7.306870 6.800032 33 H 9.095414 10.057614 10.110029 9.201427 8.145125 34 H 5.110571 6.003476 5.847814 4.729491 3.537609 35 H 6.800730 8.070149 8.398354 7.541225 6.166402 36 H 2.928709 4.249051 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253181 9.046730 8.670193 7.395973 6.411855 42 H 11.920643 12.917981 12.746561 11.537080 10.416435 43 H 11.053939 12.214230 12.317439 11.269093 10.005228 44 H 7.092554 8.250068 8.560358 7.781437 6.545139 45 H 5.418957 6.519361 6.815946 6.094610 4.903520 46 H 6.435296 7.421504 7.300192 6.144113 4.914724 47 H 6.773071 7.928178 8.083031 7.119455 5.808729 48 H 7.826873 8.928794 8.928325 7.816197 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632350 5.619129 6.445072 7.211810 7.222873 33 H 3.133956 3.638457 4.047251 4.051566 3.593590 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038208 4.995285 5.051054 4.097995 36 H 7.295014 8.309026 9.596138 10.023516 9.207202 37 H 8.337179 9.144806 10.514347 11.160465 10.517355 38 H 10.054493 10.633244 12.018593 12.848762 12.383748 39 H 8.143531 8.179324 9.463125 10.596753 10.577015 40 H 5.888145 6.118072 7.457758 8.466642 8.308294 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736128 3.983712 4.921161 4.976796 4.043478 45 H 3.459559 4.486997 5.711447 6.133492 5.428808 46 H 3.321165 3.652279 4.735100 5.441109 5.223927 47 H 4.005068 4.724220 5.637665 5.959449 5.405800 48 H 2.663180 3.187430 3.925585 4.235474 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483072 0.000000 33 H 3.099043 4.160671 0.000000 34 H 4.432177 4.992601 4.943486 0.000000 35 H 2.826886 7.117660 4.779481 3.483024 0.000000 36 H 7.847485 8.722842 8.547662 5.226741 5.203741 37 H 9.140214 8.363591 9.278196 5.640291 6.814234 38 H 11.037441 9.107726 10.902319 7.027928 8.939597 39 H 9.436738 7.355982 9.471096 5.015987 8.079455 40 H 7.118483 6.432099 7.550310 2.749109 5.623593 41 H 3.368667 5.273164 4.193624 3.168535 4.519164 42 H 3.389583 7.994741 4.818586 6.929466 6.058259 43 H 2.135477 8.013862 4.107960 6.553553 4.569803 44 H 2.800647 5.152355 2.688981 3.638211 2.564082 45 H 4.101927 4.590909 3.792124 2.551067 3.022431 46 H 4.247333 7.394408 6.229635 2.649471 3.061933 47 H 4.426933 8.580166 6.823556 3.884175 2.514479 48 H 3.065673 7.872795 5.720527 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306863 0.000000 38 H 4.709211 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761545 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808566 10.093133 7.332186 5.429191 42 H 11.086561 12.243678 13.920544 11.572747 9.485729 43 H 9.717750 11.163453 13.134128 11.540355 9.228546 44 H 6.028960 7.106437 9.059733 8.294959 6.099184 45 H 4.822908 5.523242 7.340153 6.664969 4.587915 46 H 5.806159 6.871097 8.446846 6.371400 4.035798 47 H 5.371784 6.958772 8.857354 7.538854 5.152527 48 H 6.700824 8.106803 9.918431 8.081799 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976521 4.522266 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491170 6.396892 6.059443 4.762528 4.399947 47 H 4.892505 6.874094 5.986098 4.910842 4.820453 48 H 3.549984 5.132955 4.547085 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9919709729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000023 -0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3523 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3589 1034. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000147 -0.000000290 -0.000000323 2 9 0.000000150 0.000000397 0.000000265 3 9 0.000000386 0.000001065 0.000000321 4 8 0.000000137 0.000000199 0.000000010 5 7 0.000000047 0.000000137 0.000000597 6 7 -0.000000185 -0.000000040 0.000000472 7 7 0.000000004 0.000000281 0.000000830 8 7 0.000000026 -0.000000289 -0.000000024 9 7 -0.000000362 -0.000001115 -0.000000514 10 6 -0.000000151 0.000000016 0.000000925 11 6 -0.000000095 0.000000116 0.000000772 12 6 0.000000051 0.000000075 0.000000328 13 6 0.000000123 0.000000207 0.000000136 14 6 0.000000123 0.000000118 -0.000000254 15 6 0.000000170 0.000000321 -0.000000422 16 6 -0.000000052 -0.000000069 -0.000000216 17 6 -0.000000013 -0.000000525 -0.000000447 18 6 -0.000000129 -0.000000484 -0.000000416 19 6 -0.000000336 -0.000000955 -0.000000491 20 6 -0.000000210 -0.000000564 -0.000000470 21 6 -0.000000285 -0.000000840 -0.000000505 22 6 -0.000000362 -0.000000979 -0.000000462 23 6 -0.000000267 -0.000000875 -0.000000511 24 6 -0.000000193 -0.000000573 -0.000000436 25 6 -0.000000180 -0.000000434 -0.000000338 26 6 0.000000105 0.000000496 0.000000184 27 6 0.000000313 0.000000651 0.000000160 28 6 0.000000326 0.000000918 0.000000267 29 6 0.000000344 0.000000980 0.000000370 30 6 0.000000303 0.000000806 0.000000337 31 6 0.000000151 0.000000620 0.000000216 32 1 -0.000000122 0.000000006 0.000000897 33 1 0.000000045 0.000000383 0.000000758 34 1 -0.000000064 0.000000058 0.000000006 35 1 0.000000074 0.000000214 -0.000000125 36 1 -0.000000234 -0.000000716 -0.000000525 37 1 -0.000000341 -0.000000979 -0.000000412 38 1 -0.000000427 -0.000001203 -0.000000474 39 1 -0.000000142 -0.000000483 -0.000000422 40 1 -0.000000036 -0.000000269 -0.000000349 41 1 0.000000229 0.000000613 0.000000160 42 1 0.000000422 0.000001171 0.000000439 43 1 0.000000311 0.000000857 0.000000398 44 1 -0.000000061 0.000000095 0.000000347 45 1 -0.000000117 -0.000000183 0.000000241 46 1 0.000000222 0.000000300 -0.000000421 47 1 0.000000187 0.000000260 -0.000000555 48 1 0.000000263 0.000000508 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001203 RMS 0.000000452 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 0.000000040 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -2.73D-12 DEPred=-3.93D-12 R= 6.95D-01 Trust test= 6.95D-01 RLast= 4.12D-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 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.85902240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 -0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 -0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 -0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 -0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 -0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 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D11 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 -0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00001 -0.00001 -1.57247 D15 2.56493 -0.00000 0.00000 -0.00001 -0.00001 2.56492 D16 0.52385 -0.00000 0.00000 -0.00001 -0.00001 0.52384 D17 1.52624 -0.00000 0.00000 -0.00001 -0.00001 1.52623 D18 -0.61956 -0.00000 0.00000 -0.00001 -0.00001 -0.61957 D19 -2.66063 -0.00000 0.00000 -0.00001 -0.00001 -2.66064 D20 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 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-3.12572 D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.675011D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963369 7.974702 6.690766 2 9 0 -2.005714 10.809884 2.800682 3 9 0 2.376883 9.376343 -0.045206 4 8 0 1.082205 8.429161 4.468249 5 7 0 1.113723 11.197469 5.094415 6 7 0 2.110724 10.925713 5.960576 7 7 0 2.709673 12.600570 4.564302 8 7 0 -0.487483 7.381430 6.489833 9 7 0 3.762021 4.214149 11.976204 10 6 0 3.041267 11.791822 5.602529 11 6 0 1.488462 12.192838 4.270736 12 6 0 -0.111225 10.433399 5.111893 13 6 0 -0.056026 9.193831 4.178893 14 6 0 -1.351084 8.339121 4.375557 15 6 0 -1.359635 7.114139 3.454095 16 6 0 -1.472869 7.892057 5.805475 17 6 0 -2.183142 7.278351 8.048185 18 6 0 -0.863337 7.033943 7.768631 19 6 0 2.979134 4.695358 11.264638 20 6 0 0.124100 6.441115 8.680368 21 6 0 -0.114191 6.366088 10.060064 22 6 0 0.815952 5.792526 10.910348 23 6 0 2.015207 5.286083 10.390443 24 6 0 2.268735 5.363317 9.014989 25 6 0 1.329044 5.936212 8.173049 26 6 0 0.063085 9.648903 2.729763 27 6 0 1.179772 9.297356 1.971189 28 6 0 1.290968 9.730390 0.659122 29 6 0 0.322971 10.513898 0.051130 30 6 0 -0.795762 10.871918 0.795765 31 6 0 -0.904815 10.438422 2.106541 32 1 0 3.992236 11.844999 6.115383 33 1 0 0.847751 12.585379 3.493317 34 1 0 0.913499 7.994720 5.326205 35 1 0 -2.211898 8.970714 4.138447 36 1 0 -2.733198 7.070688 8.954780 37 1 0 -1.027598 6.774980 10.479591 38 1 0 0.624862 5.741237 11.976801 39 1 0 3.197445 4.972045 8.613621 40 1 0 1.520221 5.990334 7.107176 41 1 0 1.956275 8.687229 2.415418 42 1 0 0.444780 10.833865 -0.977530 43 1 0 -1.585667 11.482745 0.372732 44 1 0 -0.939446 11.086313 4.830994 45 1 0 -0.257531 10.108596 6.143623 46 1 0 -0.475111 6.499510 3.636294 47 1 0 -2.250840 6.507578 3.634414 48 1 0 -1.360415 7.421569 2.405476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907964 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638187 4.240739 4.790054 0.000000 5 N 5.436657 3.891314 5.597122 2.838417 0.000000 6 N 5.915071 5.190705 6.208124 3.085071 1.348369 7 N 7.622592 5.343388 5.635065 4.478675 2.190152 8 N 2.553890 5.260148 7.408847 2.765586 4.367288 9 N 9.343900 12.687028 13.156031 9.017601 10.155750 10 C 7.197938 5.855474 6.178418 4.053641 2.080111 11 C 6.593028 4.035206 5.229654 3.790689 1.345227 12 C 4.083228 3.012063 5.822689 2.419819 1.443817 13 C 4.030933 2.883120 4.878049 1.401433 2.494205 14 C 2.844725 3.002239 5.875092 2.436718 3.842159 15 C 3.713297 3.808267 5.596806 2.953027 5.047944 16 C 1.735557 4.222135 7.159201 2.933438 4.256973 17 C 1.713547 6.327677 9.523569 4.980241 5.912154 18 C 2.541054 6.343759 8.777352 4.077289 5.328709 19 C 8.184604 11.570423 12.255077 7.983141 9.155810 20 C 3.980310 7.628431 9.477670 4.755233 6.038320 21 C 4.696554 8.719164 10.834370 6.079148 7.036170 22 C 6.070422 9.944967 11.632042 6.965872 7.945259 23 C 6.760362 10.211986 11.214446 6.769181 7.987808 24 C 6.292556 9.303420 9.909753 5.610713 7.123362 25 C 4.977692 7.983459 8.970629 4.472278 6.099605 26 C 5.258508 2.373359 3.623314 2.355570 3.015539 27 C 6.417900 3.622585 2.346308 2.645484 3.656410 28 C 7.586999 4.076726 1.341878 4.030661 4.674993 29 C 7.831495 3.615303 2.349865 4.943026 5.150465 30 C 6.916894 2.342547 3.606890 4.793847 4.714925 31 C 5.596667 1.353438 4.065411 3.682804 3.684840 32 H 7.980646 6.930665 6.830555 4.780093 3.122100 33 H 6.782821 3.431383 5.015705 4.275467 2.135545 34 H 4.110053 4.777575 5.736064 0.976366 3.217362 35 H 2.840965 2.283566 6.222893 3.354573 4.114859 36 H 2.448668 7.237661 10.603241 6.044147 6.836047 37 H 4.420603 8.729422 11.363491 6.582083 7.289978 38 H 6.768008 10.807973 12.681176 7.988270 8.796402 39 H 7.118212 9.743895 9.749177 5.797414 7.448665 40 H 4.920740 7.362484 7.959616 3.619899 5.597384 41 H 6.556614 4.511258 2.589683 2.246044 3.766726 42 H 8.865272 4.503374 2.593572 5.987104 6.119494 43 H 7.356765 2.554236 4.507039 5.763261 5.446318 44 H 4.151764 2.309872 6.139980 3.358440 2.072981 45 H 3.489187 3.837083 6.765939 2.724385 2.041279 46 H 4.206829 4.649765 5.473891 2.615518 5.169268 47 H 3.464309 4.389195 6.571548 3.936616 5.953736 48 H 4.608593 3.471783 4.877948 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426368 6.416299 0.000000 9 N 9.162949 11.241698 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927957 0.000000 11 C 2.201903 1.320524 5.654944 11.322667 2.084632 12 C 2.428929 3.599160 3.369689 10.039914 3.467600 13 C 3.296759 4.404941 2.968400 10.008634 4.285968 14 C 4.602919 5.889425 2.476519 10.046346 5.720083 15 C 5.731835 6.920459 3.169827 10.357009 6.772328 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008215 8.025153 2.305286 7.756522 7.324418 18 C 5.221108 7.349929 1.377438 6.859216 6.524978 19 C 8.228276 10.366267 6.483145 1.162239 9.078719 20 C 5.608525 7.846404 2.461030 5.390397 6.827372 21 C 6.522746 8.777606 3.730525 4.829850 7.698384 22 C 7.247501 9.497786 4.874885 3.508083 8.313634 23 C 7.172047 9.376989 5.086128 2.591339 8.142577 24 C 6.347807 8.507695 4.248050 3.509883 7.318973 25 C 5.513726 7.703432 2.867340 4.832066 6.620230 26 C 4.032521 4.368329 4.425233 11.345278 4.659877 27 C 4.408336 4.469458 5.183498 11.515525 4.782693 28 C 5.496018 5.049861 6.532817 12.830096 5.634743 29 C 6.187666 5.515367 7.205976 13.918380 6.311914 30 C 5.926706 5.429382 6.685878 13.787730 6.218843 31 C 4.917776 4.876474 5.360282 12.567067 5.442903 32 H 2.099795 2.149816 6.334946 9.624557 1.081753 33 H 3.230629 2.148021 6.151670 12.269060 3.144841 34 H 3.229008 5.002059 1.921694 8.162676 4.361391 35 H 5.082050 6.130176 3.320911 10.942716 6.139864 36 H 6.876776 8.915196 3.348993 7.712113 8.177477 37 H 6.891962 9.104687 4.071569 5.633662 8.093831 38 H 8.079699 10.312227 5.833897 3.489092 9.114819 39 H 6.608008 8.650393 4.888180 3.492866 7.456569 40 H 5.101112 7.181659 2.519352 5.646940 6.183430 41 H 4.195570 4.527643 4.927264 10.708772 4.579670 42 H 7.135904 6.242026 8.279489 14.920588 7.138389 43 H 6.722916 6.104813 7.446189 14.699347 6.989623 44 H 3.256576 3.959819 4.084383 10.971985 4.115712 45 H 2.511936 4.184315 2.758654 9.215221 3.742740 46 H 5.628508 6.944565 2.986741 9.629655 6.651282 47 H 6.629795 7.911759 3.467919 10.535642 7.733247 48 H 6.080014 6.931681 4.176793 11.319263 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374600 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879774 3.914627 2.559267 1.532888 0.000000 16 C 5.442575 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782152 4.813014 3.912256 4.670203 18 C 6.661863 4.379524 4.266507 3.668016 4.343727 19 C 10.360935 8.962796 8.925034 8.915562 9.256349 20 C 7.374866 5.359824 5.279504 4.930516 5.474337 21 C 8.368741 6.405265 6.525924 6.142995 6.763841 22 C 9.246659 7.484613 7.592213 7.340619 7.878804 23 C 9.242919 7.673309 7.625212 7.538688 7.927438 24 C 8.352193 6.826720 6.592812 6.594151 6.866876 25 C 7.375556 5.627588 5.337020 5.232400 5.557431 26 C 3.298166 2.514032 1.523567 2.534569 2.995633 27 C 3.710393 3.580682 2.532167 3.620004 3.662517 28 C 4.375661 4.720967 3.806715 4.767384 4.656429 29 C 4.688527 5.079993 4.350247 5.121795 5.096047 30 C 4.363248 4.392021 3.848214 4.420221 4.637410 31 C 3.672804 3.108368 2.562049 3.123244 3.615746 32 H 3.129313 4.453988 5.212208 6.623387 7.622730 33 H 1.081194 2.858399 3.576231 4.862503 5.899878 34 H 4.366783 2.653892 1.922022 2.480057 3.073655 35 H 4.908385 2.738588 2.167764 1.093678 2.154428 36 H 8.123983 5.740239 5.872314 4.948580 5.669753 37 H 8.615894 6.560179 6.818620 6.309549 7.041511 38 H 10.087239 8.347764 8.555196 8.272380 8.857743 39 H 8.597740 7.282567 6.933640 7.070185 7.209456 40 H 6.820371 5.136496 4.617552 4.606836 4.785552 41 H 3.993788 3.820293 2.723205 3.860304 3.814278 42 H 5.520903 6.127853 5.434079 6.172877 6.060657 43 H 5.014871 5.072943 4.697424 5.095097 5.350758 44 H 2.726357 1.091399 2.187957 2.814949 4.224995 45 H 3.301555 1.091499 2.176594 2.730010 4.173124 46 H 6.055750 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708817 3.511356 2.171037 1.093014 48 H 5.861766 4.237485 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752083 10.290046 6.760423 27 C 4.869612 7.232942 6.550394 10.525411 7.367878 28 C 6.123987 8.525267 7.902972 11.860794 8.747645 29 C 6.573552 8.983443 8.548523 12.909430 9.544153 30 C 5.868156 8.211951 7.959616 12.727806 9.090937 31 C 4.526453 6.850059 6.606926 11.486453 7.762238 32 H 6.751976 7.919930 7.032501 8.868967 7.123453 33 H 5.723516 7.622184 7.212806 11.277795 8.073484 34 H 2.436184 4.184680 3.169492 7.100537 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699544 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881283 4.631995 2.674342 3.407062 40 H 3.777507 4.032293 2.684770 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761659 6.903006 42 H 7.638113 10.050432 9.625274 13.927487 10.614804 43 H 6.513100 8.771915 8.661000 13.621294 9.867023 44 H 3.381927 5.137867 5.005718 9.878834 6.125902 45 H 2.550379 3.917348 3.530034 8.124281 4.475615 46 H 2.764064 4.794658 4.184799 8.566120 5.079876 47 H 2.689893 4.481076 4.392491 9.426403 5.577311 48 H 3.434239 5.704170 5.400072 10.234680 6.522219 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033779 9.075264 9.029451 7.920556 6.709403 27 C 8.700377 9.608577 9.363337 8.141106 7.055681 28 C 10.083190 10.991817 10.722639 9.478811 8.417620 29 C 10.843164 11.851455 11.708762 10.519756 9.377258 30 C 10.324451 11.432526 11.452553 10.358160 9.126901 31 C 8.970370 10.102099 10.183132 9.140830 7.877979 32 H 7.902007 8.349425 8.074909 7.306872 6.800026 33 H 9.095443 10.057644 10.110046 9.201426 8.145119 34 H 5.110578 6.003484 5.847819 4.729490 3.537606 35 H 6.800735 8.070154 8.398356 7.541223 6.166400 36 H 2.928705 4.249048 5.271935 5.285648 4.289517 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253190 9.046738 8.670196 7.395969 6.411851 42 H 11.920653 12.917991 12.746565 11.537077 10.416430 43 H 11.053951 12.214242 12.317445 11.269092 10.005225 44 H 7.092584 8.250100 8.560381 7.781448 6.545145 45 H 5.418987 6.519393 6.815971 6.094624 4.903528 46 H 6.435285 7.421491 7.300179 6.144102 4.914715 47 H 6.773055 7.928160 8.083015 7.119444 5.808720 48 H 7.826866 8.928785 8.928316 7.816188 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632361 5.619144 6.445092 7.211831 7.222891 33 H 3.133944 3.638435 4.047230 4.051553 3.593588 34 H 3.193906 3.608863 4.993666 5.875492 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207200 37 H 8.337197 9.144821 10.514362 11.160481 10.517374 38 H 10.054509 10.633257 12.018606 12.848777 12.383765 39 H 8.143525 8.179316 9.463116 10.596745 10.577008 40 H 5.888133 6.118060 7.457746 8.466630 8.308282 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983709 4.921157 4.976792 4.043474 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652280 4.735100 5.441107 5.223924 47 H 4.005067 4.724223 5.637667 5.959449 5.405798 48 H 2.663181 3.187433 3.925587 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483085 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432176 4.992602 4.943476 0.000000 35 H 2.826884 7.117659 4.779482 3.483022 0.000000 36 H 7.847483 8.722825 8.547666 5.226738 5.203740 37 H 9.140233 8.363620 9.278238 5.640302 6.814244 38 H 11.037459 9.107762 10.902360 7.027939 8.939604 39 H 9.436732 7.355976 9.471084 5.015982 8.079451 40 H 7.118472 6.432077 7.550286 2.749097 5.623586 41 H 3.368667 5.273177 4.193598 3.168538 4.519166 42 H 3.389583 7.994764 4.818574 6.929467 6.058258 43 H 2.135477 8.013880 4.107965 6.553552 4.569801 44 H 2.800644 5.152354 2.688987 3.638212 2.564082 45 H 4.101926 4.590906 3.792127 2.551070 3.022425 46 H 4.247331 7.394412 6.229624 2.649470 3.061933 47 H 4.426931 8.580167 6.823551 3.884172 2.514479 48 H 3.065670 7.872803 5.720518 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306851 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761552 4.298864 4.957516 2.473736 0.000000 41 H 8.207778 8.808580 10.093145 7.332177 5.429179 42 H 11.086560 12.243694 13.920559 11.572738 9.485717 43 H 9.717748 11.163472 13.134145 11.540348 9.228535 44 H 6.028964 7.106477 9.059772 8.294963 6.099178 45 H 4.822905 5.523280 7.340191 6.664976 4.587910 46 H 5.806159 6.871087 8.446832 6.371390 4.035794 47 H 5.371783 6.958755 8.857333 7.538844 5.152525 48 H 6.700823 8.106798 9.918422 8.081790 5.696708 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976517 4.522263 0.000000 45 H 4.562974 7.192362 6.079096 1.773114 0.000000 46 H 3.491174 6.396890 6.059439 4.762528 4.399947 47 H 4.892510 6.874093 5.986094 4.910843 4.820450 48 H 3.549990 5.132954 4.547080 4.414828 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916193654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000032 0.000003 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1848. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1102 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1848. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2858 2397. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 0.000000014 -0.000000345 -0.000000381 2 9 0.000000121 0.000000444 0.000000198 3 9 0.000000382 0.000001063 0.000000323 4 8 0.000000040 0.000000226 0.000000040 5 7 -0.000000151 0.000000010 0.000000479 6 7 -0.000000059 -0.000000046 0.000000697 7 7 -0.000000120 0.000000161 0.000001040 8 7 -0.000000050 -0.000000187 -0.000000449 9 7 -0.000000374 -0.000001064 -0.000000526 10 6 -0.000000037 0.000000115 0.000000623 11 6 0.000000122 0.000000399 0.000000765 12 6 -0.000000058 0.000000063 0.000000309 13 6 0.000000022 0.000000201 0.000000079 14 6 0.000000040 0.000000190 -0.000000083 15 6 0.000000203 0.000000321 -0.000000346 16 6 -0.000000074 -0.000000123 -0.000000338 17 6 -0.000000289 -0.000000564 -0.000000430 18 6 -0.000000154 -0.000000413 -0.000000280 19 6 -0.000000385 -0.000000992 -0.000000541 20 6 -0.000000191 -0.000000602 -0.000000359 21 6 -0.000000286 -0.000000869 -0.000000321 22 6 -0.000000250 -0.000001011 -0.000000468 23 6 -0.000000304 -0.000000815 -0.000000463 24 6 -0.000000179 -0.000000620 -0.000000348 25 6 -0.000000035 -0.000000532 -0.000000419 26 6 0.000000215 0.000000500 0.000000214 27 6 0.000000229 0.000000644 0.000000226 28 6 0.000000365 0.000000888 0.000000266 29 6 0.000000338 0.000000998 0.000000384 30 6 0.000000290 0.000000818 0.000000354 31 6 0.000000206 0.000000581 0.000000230 32 1 -0.000000168 -0.000000044 0.000000872 33 1 0.000000015 0.000000359 0.000000790 34 1 0.000000114 0.000000002 -0.000000097 35 1 0.000000103 0.000000118 -0.000000095 36 1 -0.000000217 -0.000000726 -0.000000461 37 1 -0.000000338 -0.000000920 -0.000000430 38 1 -0.000000416 -0.000001155 -0.000000502 39 1 -0.000000160 -0.000000490 -0.000000433 40 1 -0.000000072 -0.000000252 -0.000000414 41 1 0.000000235 0.000000575 0.000000162 42 1 0.000000430 0.000001176 0.000000424 43 1 0.000000308 0.000000877 0.000000395 44 1 -0.000000006 0.000000061 0.000000388 45 1 -0.000000082 -0.000000107 0.000000267 46 1 0.000000189 0.000000308 -0.000000433 47 1 0.000000205 0.000000261 -0.000000570 48 1 0.000000265 0.000000516 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001176 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000042 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 2.64D-11 DEPred=-7.68D-12 R=-3.44D+00 Trust test=-3.44D+00 RLast= 5.79D-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= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.01557871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 -0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.759516D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963376 7.974681 6.690757 2 9 0 -2.005711 10.809892 2.800688 3 9 0 2.376883 9.376348 -0.045203 4 8 0 1.082202 8.429151 4.468244 5 7 0 1.113725 11.197459 5.094420 6 7 0 2.110734 10.925693 5.960568 7 7 0 2.709669 12.600568 4.564309 8 7 0 -0.487487 7.381423 6.489828 9 7 0 3.762029 4.214181 11.976211 10 6 0 3.041274 11.791807 5.602522 11 6 0 1.488455 12.192839 4.270749 12 6 0 -0.111223 10.433388 5.111899 13 6 0 -0.056028 9.193824 4.178893 14 6 0 -1.351088 8.339116 4.375553 15 6 0 -1.359639 7.114138 3.454085 16 6 0 -1.472874 7.892046 5.805469 17 6 0 -2.183149 7.278334 8.048177 18 6 0 -0.863341 7.033934 7.768625 19 6 0 2.979139 4.695382 11.264643 20 6 0 0.124098 6.441114 8.680365 21 6 0 -0.114185 6.366108 10.060064 22 6 0 0.815960 5.792553 10.910350 23 6 0 2.015210 5.286098 10.390445 24 6 0 2.268731 5.363312 9.014989 25 6 0 1.329038 5.936199 8.173046 26 6 0 0.063084 9.648904 2.729766 27 6 0 1.179771 9.297355 1.971191 28 6 0 1.290969 9.730395 0.659125 29 6 0 0.322976 10.513910 0.051136 30 6 0 -0.795756 10.871932 0.795772 31 6 0 -0.904812 10.438429 2.106546 32 1 0 3.992248 11.844978 6.115368 33 1 0 0.847736 12.585390 3.493342 34 1 0 0.913498 7.994708 5.326199 35 1 0 -2.211900 8.970711 4.138445 36 1 0 -2.733204 7.070666 8.954770 37 1 0 -1.027588 6.775011 10.479589 38 1 0 0.624876 5.741281 11.976805 39 1 0 3.197437 4.972031 8.613622 40 1 0 1.520208 5.990307 7.107171 41 1 0 1.956271 8.687224 2.415417 42 1 0 0.444787 10.833882 -0.977521 43 1 0 -1.585658 11.482764 0.372742 44 1 0 -0.939445 11.086304 4.831007 45 1 0 -0.257525 10.108581 6.143628 46 1 0 -0.475117 6.499507 3.636283 47 1 0 -2.250846 6.507578 3.634401 48 1 0 -1.360417 7.421573 2.405468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907971 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638190 4.240740 4.790051 0.000000 5 N 5.436666 3.891310 5.597119 2.838419 0.000000 6 N 5.915086 5.190701 6.208108 3.085067 1.348369 7 N 7.622601 5.343377 5.635064 4.478683 2.190152 8 N 2.553890 5.260148 7.408844 2.765585 4.367285 9 N 9.343900 12.687019 13.156025 9.017595 10.155724 10 C 7.197952 5.855466 6.178403 4.053641 2.080111 11 C 6.593033 4.035197 5.229663 3.790699 1.345227 12 C 4.083235 3.012065 5.822690 2.419819 1.443817 13 C 4.030936 2.883121 4.878049 1.401433 2.494206 14 C 2.844724 3.002243 5.875091 2.436718 3.842160 15 C 3.713294 3.808271 5.596803 2.953026 5.047944 16 C 1.735557 4.222138 7.159200 2.933439 4.256976 17 C 1.713547 6.327680 9.523568 4.980242 5.912157 18 C 2.541054 6.343758 8.777350 4.077289 5.328706 19 C 8.184603 11.570415 12.255071 7.983135 9.155787 20 C 3.980310 7.628428 9.477667 4.755230 6.038310 21 C 4.696555 8.719153 10.834362 6.079140 7.036146 22 C 6.070422 9.944955 11.632034 6.965864 7.945232 23 C 6.760362 10.211979 11.214442 6.769177 7.987788 24 C 6.292555 9.303420 9.909754 5.610714 7.123354 25 C 4.977691 7.983462 8.970631 4.472281 6.099603 26 C 5.258511 2.373360 3.623314 2.355568 3.015536 27 C 6.417900 3.622586 2.346308 2.645481 3.656407 28 C 7.587000 4.076727 1.341878 4.030658 4.674989 29 C 7.831497 3.615303 2.349865 4.943024 5.150459 30 C 6.916898 2.342546 3.606890 4.793845 4.714919 31 C 5.596671 1.353438 4.065411 3.682803 3.684835 32 H 7.980662 6.930657 6.830532 4.780090 3.122100 33 H 6.782822 3.431373 5.015730 4.275480 2.135545 34 H 4.110057 4.777578 5.736061 0.976365 3.217364 35 H 2.840966 2.283571 6.222892 3.354574 4.114861 36 H 2.448669 7.237665 10.603240 6.044148 6.836051 37 H 4.420604 8.729406 11.363478 6.582072 7.289947 38 H 6.768008 10.807957 12.681164 7.988259 8.796367 39 H 7.118212 9.743899 9.749183 5.797418 7.448664 40 H 4.920739 7.362493 7.959625 3.619910 5.597395 41 H 6.556613 4.511258 2.589683 2.246040 3.766726 42 H 8.865275 4.503374 2.593573 5.987102 6.119488 43 H 7.356770 2.554236 4.507039 5.763260 5.446311 44 H 4.151766 2.309875 6.139984 3.358440 2.072981 45 H 3.489199 3.837088 6.765937 2.724384 2.041279 46 H 4.206825 4.649769 5.473889 2.615516 5.169268 47 H 3.464304 4.389200 6.571545 3.936615 5.953736 48 H 4.608591 3.471787 4.877945 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416299 0.000000 9 N 9.162921 11.241674 7.628250 0.000000 10 C 1.320702 1.357182 5.717599 9.927930 0.000000 11 C 2.201903 1.320524 5.654943 11.322644 2.084632 12 C 2.428930 3.599160 3.369681 10.039890 3.467600 13 C 3.296755 4.404943 2.968396 10.008625 4.285966 14 C 4.602919 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920460 3.169831 10.357020 6.772326 16 C 4.697800 6.419059 1.303868 8.888698 5.968823 17 C 6.008225 8.025159 2.305287 7.756521 7.324428 18 C 5.221109 7.349929 1.377439 6.859215 6.524980 19 C 8.228251 10.366246 6.483145 1.162239 9.078696 20 C 5.608517 7.846398 2.461030 5.390396 6.827367 21 C 6.522726 8.777583 3.730523 4.829850 7.698364 22 C 7.247475 9.497759 4.874884 3.508082 8.313609 23 C 7.172026 9.376972 5.086127 2.591339 8.142558 24 C 6.347797 8.507694 4.248052 3.509883 7.318968 25 C 5.513725 7.703437 2.867343 4.832066 6.620233 26 C 4.032511 4.368327 4.425231 11.345270 4.659868 27 C 4.408323 4.469459 5.183496 11.515518 4.782682 28 C 5.496003 5.049858 6.532815 12.830089 5.634728 29 C 6.187652 5.515358 7.205975 13.918372 6.311897 30 C 5.926694 5.429370 6.685877 13.787721 6.218828 31 C 4.917767 4.876465 5.360281 12.567059 5.442892 32 H 2.099795 2.149816 6.334948 9.624528 1.081753 33 H 3.230629 2.148021 6.151668 12.269039 3.144841 34 H 3.229005 5.002065 1.921694 8.162669 4.361392 35 H 5.082053 6.130176 3.320910 10.942714 6.139865 36 H 6.876789 8.915202 3.348994 7.712112 8.177489 37 H 6.891936 9.104655 4.071565 5.633663 8.093804 38 H 8.079666 10.312190 5.833895 3.489092 9.114785 39 H 6.608003 8.650400 4.888183 3.492865 7.456570 40 H 5.101123 7.181679 2.519356 5.646940 6.183446 41 H 4.195558 4.527650 4.927260 10.708766 4.579663 42 H 7.135888 6.242015 8.279488 14.920580 7.138371 43 H 6.722905 6.104798 7.446188 14.699338 6.989607 44 H 3.256578 3.959817 4.084372 10.971959 4.115713 45 H 2.511939 4.184314 2.758645 9.215193 3.742742 46 H 5.628503 6.944569 2.986745 9.629669 6.651280 47 H 6.629795 7.911761 3.467925 10.535660 7.733246 48 H 6.080007 6.931680 4.176796 11.319273 6.978179 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542724 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442578 2.965392 2.519490 1.503118 2.479308 17 C 7.204304 4.782151 4.813014 3.912257 4.670204 18 C 6.661860 4.379516 4.266504 3.668016 4.343731 19 C 10.360915 8.962774 8.925025 8.915561 9.256360 20 C 7.374857 5.359811 5.279499 4.930516 5.474343 21 C 8.368717 6.405241 6.525912 6.142993 6.763849 22 C 9.246632 7.484587 7.592201 7.340617 7.878813 23 C 9.242901 7.673289 7.625203 7.538688 7.927448 24 C 8.352190 6.826709 6.592810 6.594154 6.866885 25 C 7.375559 5.627582 5.337020 5.232403 5.557438 26 C 3.298169 2.514032 1.523567 2.534569 2.995633 27 C 3.710402 3.580682 2.532167 3.620003 3.662515 28 C 4.375666 4.720968 3.806714 4.767384 4.656428 29 C 4.688526 5.079993 4.350247 5.121796 5.096048 30 C 4.363242 4.392022 3.848214 4.420223 4.637413 31 C 3.672799 3.108369 2.562050 3.123247 3.615749 32 H 3.129313 4.453988 5.212205 6.623387 7.622726 33 H 1.081194 2.858399 3.576239 4.862506 5.899885 34 H 4.366790 2.653892 1.922023 2.480059 3.073657 35 H 4.908385 2.738591 2.167765 1.093678 2.154428 36 H 8.123984 5.740239 5.872315 4.948581 5.669754 37 H 8.615859 6.560148 6.818604 6.309544 7.041518 38 H 10.087203 8.347733 8.555180 8.272377 8.857753 39 H 8.597745 7.282562 6.933642 7.070189 7.209465 40 H 6.820389 5.136502 4.617560 4.606841 4.785557 41 H 3.993801 3.820293 2.723204 3.860302 3.814274 42 H 5.520901 6.127853 5.434079 6.172878 6.060659 43 H 5.014862 5.072944 4.697425 5.095099 5.350761 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730014 4.173126 46 H 6.055756 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861768 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290038 6.760419 27 C 4.869611 7.232941 6.550392 10.525404 7.367874 28 C 6.123986 8.525267 7.902970 11.860788 8.747642 29 C 6.573553 8.983444 8.548521 12.909423 9.544150 30 C 5.868157 8.211953 7.959615 12.727799 9.090934 31 C 4.526455 6.850060 6.606924 11.486445 7.762234 32 H 6.751982 7.919944 7.032506 8.868943 7.123450 33 H 5.723516 7.622180 7.212801 11.277776 8.073474 34 H 2.436188 4.184683 3.169493 7.100531 3.779845 35 H 2.118643 4.260395 4.329888 9.798369 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738690 2.728249 4.582033 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631996 2.674342 3.407062 40 H 3.777510 4.032289 2.684770 4.592372 2.151113 41 H 4.887105 7.130761 6.272194 9.761653 6.903002 42 H 7.638114 10.050432 9.625273 13.927480 10.614802 43 H 6.513102 8.771917 8.661000 13.621286 9.867021 44 H 3.381924 5.137861 5.005706 9.878809 6.125886 45 H 2.550383 3.917350 3.530025 8.124254 4.475598 46 H 2.764064 4.794658 4.184804 8.566133 5.079884 47 H 2.689894 4.481078 4.392497 9.426420 5.577322 48 H 3.434239 5.704171 5.400075 10.234689 6.522225 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033769 9.075253 9.029445 7.920556 6.709405 27 C 8.700368 9.608567 9.363332 8.141107 7.055683 28 C 10.083181 10.991807 10.722634 9.478812 8.417623 29 C 10.843155 11.851445 11.708757 10.519756 9.377260 30 C 10.324441 11.432515 11.452546 10.358161 9.126904 31 C 8.970359 10.102088 10.183125 9.140830 7.877981 32 H 7.901990 8.349401 8.074891 7.306867 6.800029 33 H 9.095417 10.057616 10.110029 9.201425 8.145123 34 H 5.110572 6.003477 5.847813 4.729489 3.537607 35 H 6.800731 8.070150 8.398354 7.541224 6.166402 36 H 2.928709 4.249051 5.271934 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253181 9.046729 8.670191 7.395970 6.411852 42 H 11.920643 12.917981 12.746560 11.537078 10.416433 43 H 11.053941 12.214231 12.317439 11.269092 10.005227 44 H 7.092556 8.250070 8.560358 7.781435 6.545137 45 H 5.418959 6.519363 6.815946 6.094609 4.903518 46 H 6.435295 7.421503 7.300191 6.144112 4.914723 47 H 6.773070 7.928177 8.083030 7.119455 5.808729 48 H 7.826873 8.928793 8.928324 7.816196 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632350 5.619129 6.445071 7.211810 7.222873 33 H 3.133955 3.638456 4.047250 4.051565 3.593590 34 H 3.193906 3.608860 4.993663 5.875490 5.632472 35 H 2.760413 4.038208 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023516 9.207203 37 H 8.337181 9.144807 10.514348 11.160467 10.517358 38 H 10.054494 10.633244 12.018593 12.848763 12.383750 39 H 8.143529 8.179321 9.463121 10.596750 10.577012 40 H 5.888142 6.118068 7.457755 8.466639 8.308292 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736128 3.983712 4.921161 4.976796 4.043479 45 H 3.459559 4.486997 5.711447 6.133493 5.428809 46 H 3.321164 3.652279 4.735099 5.441108 5.223926 47 H 4.005068 4.724220 5.637665 5.959450 5.405801 48 H 2.663180 3.187431 3.925586 4.235474 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483072 0.000000 33 H 3.099043 4.160671 0.000000 34 H 4.432177 4.992601 4.943486 0.000000 35 H 2.826887 7.117660 4.779481 3.483024 0.000000 36 H 7.847485 8.722842 8.547662 5.226741 5.203741 37 H 9.140217 8.363597 9.278200 5.640293 6.814236 38 H 11.037443 9.107730 10.902323 7.027929 8.939598 39 H 9.436736 7.355977 9.471092 5.015984 8.079454 40 H 7.118481 6.432094 7.550305 2.749106 5.623591 41 H 3.368667 5.273163 4.193623 3.168534 4.519164 42 H 3.389583 7.994740 4.818585 6.929466 6.058259 43 H 2.135477 8.013862 4.107960 6.553553 4.569804 44 H 2.800648 5.152355 2.688982 3.638211 2.564082 45 H 4.101928 4.590909 3.792124 2.551067 3.022431 46 H 4.247333 7.394407 6.229634 2.649470 3.061933 47 H 4.426933 8.580166 6.823555 3.884174 2.514479 48 H 3.065673 7.872794 5.720526 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306862 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300251 4.958166 4.303582 0.000000 40 H 4.761546 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808567 10.093133 7.332182 5.429187 42 H 11.086561 12.243680 13.920545 11.572744 9.485726 43 H 9.717751 11.163456 13.134130 11.540353 9.228544 44 H 6.028959 7.106441 9.059735 8.294957 6.099181 45 H 4.822907 5.523246 7.340156 6.664966 4.587912 46 H 5.806159 6.871096 8.446845 6.371400 4.035799 47 H 5.371785 6.958770 8.857352 7.538855 5.152528 48 H 6.700824 8.106803 9.918431 8.081799 5.696713 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976522 4.522267 0.000000 45 H 4.562972 7.192362 6.079099 1.773114 0.000000 46 H 3.491170 6.396891 6.059443 4.762528 4.399947 47 H 4.892505 6.874094 5.986098 4.910842 4.820454 48 H 3.549985 5.132955 4.547085 4.414829 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9919805723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000029 -0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 4.36D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3103 757. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000166 -0.000000277 -0.000000336 2 9 0.000000178 0.000000377 0.000000291 3 9 0.000000408 0.000001058 0.000000297 4 8 0.000000126 0.000000164 0.000000061 5 7 0.000000070 0.000000177 0.000000599 6 7 -0.000000173 -0.000000030 0.000000457 7 7 0.000000020 0.000000295 0.000000807 8 7 -0.000000057 -0.000000229 -0.000000076 9 7 -0.000000383 -0.000001115 -0.000000529 10 6 -0.000000159 -0.000000015 0.000000978 11 6 -0.000000159 0.000000089 0.000000753 12 6 0.000000023 0.000000037 0.000000323 13 6 0.000000114 0.000000221 0.000000096 14 6 0.000000146 0.000000131 -0.000000229 15 6 0.000000180 0.000000315 -0.000000432 16 6 0.000000066 -0.000000110 -0.000000170 17 6 -0.000000034 -0.000000527 -0.000000411 18 6 -0.000000087 -0.000000503 -0.000000458 19 6 -0.000000238 -0.000000998 -0.000000406 20 6 -0.000000197 -0.000000571 -0.000000440 21 6 -0.000000293 -0.000000837 -0.000000540 22 6 -0.000000434 -0.000000942 -0.000000448 23 6 -0.000000293 -0.000000871 -0.000000493 24 6 -0.000000186 -0.000000563 -0.000000523 25 6 -0.000000220 -0.000000403 -0.000000367 26 6 0.000000108 0.000000501 0.000000139 27 6 0.000000258 0.000000678 0.000000190 28 6 0.000000313 0.000000907 0.000000327 29 6 0.000000366 0.000000980 0.000000327 30 6 0.000000287 0.000000814 0.000000339 31 6 0.000000202 0.000000561 0.000000303 32 1 -0.000000116 0.000000014 0.000000901 33 1 0.000000058 0.000000384 0.000000765 34 1 -0.000000068 0.000000089 -0.000000014 35 1 0.000000075 0.000000222 -0.000000134 36 1 -0.000000238 -0.000000720 -0.000000521 37 1 -0.000000331 -0.000000987 -0.000000414 38 1 -0.000000423 -0.000001208 -0.000000462 39 1 -0.000000118 -0.000000497 -0.000000426 40 1 -0.000000040 -0.000000277 -0.000000327 41 1 0.000000213 0.000000632 0.000000140 42 1 0.000000421 0.000001176 0.000000426 43 1 0.000000297 0.000000868 0.000000388 44 1 -0.000000053 0.000000101 0.000000339 45 1 -0.000000113 -0.000000176 0.000000216 46 1 0.000000200 0.000000310 -0.000000429 47 1 0.000000186 0.000000257 -0.000000558 48 1 0.000000263 0.000000498 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001208 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000050 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 2.09D-11 DEPred=-6.76D-12 R=-3.09D+00 Trust test=-3.09D+00 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.26401755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 -0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 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2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 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D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.542327D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963367 7.974705 6.690767 2 9 0 -2.005715 10.809882 2.800681 3 9 0 2.376882 9.376343 -0.045207 4 8 0 1.082206 8.429163 4.468249 5 7 0 1.113723 11.197471 5.094415 6 7 0 2.110722 10.925716 5.960579 7 7 0 2.709674 12.600570 4.564302 8 7 0 -0.487482 7.381431 6.489834 9 7 0 3.762020 4.214144 11.976203 10 6 0 3.041266 11.791824 5.602532 11 6 0 1.488464 12.192837 4.270733 12 6 0 -0.111226 10.433400 5.111891 13 6 0 -0.056025 9.193831 4.178893 14 6 0 -1.351083 8.339122 4.375557 15 6 0 -1.359634 7.114139 3.454096 16 6 0 -1.472868 7.892058 5.805476 17 6 0 -2.183141 7.278354 8.048186 18 6 0 -0.863336 7.033945 7.768632 19 6 0 2.979133 4.695354 11.264637 20 6 0 0.124101 6.441116 8.680368 21 6 0 -0.114192 6.366085 10.060064 22 6 0 0.815951 5.792522 10.910347 23 6 0 2.015207 5.286081 10.390442 24 6 0 2.268736 5.363318 9.014989 25 6 0 1.329046 5.936214 8.173049 26 6 0 0.063085 9.648903 2.729763 27 6 0 1.179772 9.297356 1.971189 28 6 0 1.290967 9.730389 0.659121 29 6 0 0.322969 10.513896 0.051129 30 6 0 -0.795764 10.871916 0.795763 31 6 0 -0.904816 10.438421 2.106540 32 1 0 3.992234 11.845002 6.115388 33 1 0 0.847755 12.585377 3.493312 34 1 0 0.913499 7.994722 5.326206 35 1 0 -2.211897 8.970715 4.138447 36 1 0 -2.733197 7.070692 8.954781 37 1 0 -1.027600 6.774975 10.479591 38 1 0 0.624860 5.741230 11.976800 39 1 0 3.197447 4.972048 8.613621 40 1 0 1.520223 5.990339 7.107177 41 1 0 1.956276 8.687230 2.415418 42 1 0 0.444778 10.833862 -0.977531 43 1 0 -1.585668 11.482742 0.372730 44 1 0 -0.939446 11.086315 4.830991 45 1 0 -0.257533 10.108599 6.143622 46 1 0 -0.475111 6.499511 3.636296 47 1 0 -2.250839 6.507578 3.634416 48 1 0 -1.360415 7.421569 2.405477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907963 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638187 4.240739 4.790055 0.000000 5 N 5.436656 3.891315 5.597123 2.838416 0.000000 6 N 5.915067 5.190706 6.208129 3.085072 1.348369 7 N 7.622590 5.343390 5.635065 4.478674 2.190152 8 N 2.553890 5.260148 7.408847 2.765586 4.367289 9 N 9.343900 12.687030 13.156032 9.017602 10.155754 10 C 7.197935 5.855475 6.178422 4.053641 2.080111 11 C 6.593027 4.035208 5.229653 3.790686 1.345227 12 C 4.083227 3.012062 5.822689 2.419819 1.443817 13 C 4.030933 2.883119 4.878050 1.401433 2.494205 14 C 2.844724 3.002238 5.875092 2.436718 3.842159 15 C 3.713297 3.808266 5.596806 2.953028 5.047944 16 C 1.735557 4.222134 7.159201 2.933438 4.256972 17 C 1.713547 6.327676 9.523569 4.980241 5.912153 18 C 2.541054 6.343758 8.777352 4.077289 5.328710 19 C 8.184604 11.570424 12.255078 7.983142 9.155814 20 C 3.980310 7.628431 9.477671 4.755233 6.038322 21 C 4.696554 8.719165 10.834371 6.079149 7.036174 22 C 6.070422 9.944968 11.632044 6.965873 7.945264 23 C 6.760363 10.211987 11.214447 6.769182 7.987811 24 C 6.292556 9.303420 9.909753 5.610713 7.123363 25 C 4.977692 7.983458 8.970629 4.472277 6.099604 26 C 5.258508 2.373359 3.623314 2.355570 3.015540 27 C 6.417899 3.622585 2.346308 2.645485 3.656410 28 C 7.586998 4.076726 1.341878 4.030661 4.674994 29 C 7.831494 3.615303 2.349865 4.943026 5.150466 30 C 6.916893 2.342547 3.606890 4.793847 4.714926 31 C 5.596666 1.353438 4.065411 3.682804 3.684841 32 H 7.980642 6.930667 6.830561 4.780093 3.122100 33 H 6.782821 3.431386 5.015700 4.275463 2.135545 34 H 4.110052 4.777574 5.736065 0.976366 3.217361 35 H 2.840965 2.283564 6.222893 3.354573 4.114859 36 H 2.448668 7.237660 10.603241 6.044146 6.836046 37 H 4.420603 8.729424 11.363493 6.582085 7.289984 38 H 6.768008 10.807975 12.681178 7.988271 8.796407 39 H 7.118213 9.743894 9.749176 5.797413 7.448665 40 H 4.920741 7.362482 7.959615 3.619897 5.597381 41 H 6.556615 4.511258 2.589683 2.246045 3.766726 42 H 8.865271 4.503374 2.593572 5.987104 6.119495 43 H 7.356764 2.554237 4.507039 5.763261 5.446319 44 H 4.151764 2.309870 6.139979 3.358440 2.072981 45 H 3.489185 3.837081 6.765940 2.724386 2.041279 46 H 4.206830 4.649764 5.473891 2.615518 5.169268 47 H 3.464309 4.389194 6.571548 3.936617 5.953735 48 H 4.608593 3.471782 4.877948 3.352114 5.254444 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426368 6.416299 0.000000 9 N 9.162953 11.241701 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927960 0.000000 11 C 2.201903 1.320524 5.654944 11.322670 2.084632 12 C 2.428929 3.599160 3.369690 10.039918 3.467600 13 C 3.296760 4.404940 2.968400 10.008636 4.285968 14 C 4.602919 5.889424 2.476519 10.046346 5.720083 15 C 5.731836 6.920458 3.169827 10.357008 6.772328 16 C 4.697792 6.419054 1.303868 8.888699 5.968816 17 C 6.008212 8.025152 2.305286 7.756522 7.324416 18 C 5.221107 7.349928 1.377438 6.859216 6.524977 19 C 8.228280 10.366269 6.483146 1.162239 9.078722 20 C 5.608526 7.846405 2.461030 5.390397 6.827372 21 C 6.522749 8.777609 3.730525 4.829850 7.698386 22 C 7.247505 9.497789 4.874885 3.508083 8.313637 23 C 7.172050 9.376990 5.086128 2.591339 8.142578 24 C 6.347807 8.507694 4.248050 3.509884 7.318972 25 C 5.513726 7.703430 2.867340 4.832066 6.620228 26 C 4.032523 4.368330 4.425233 11.345280 4.659879 27 C 4.408339 4.469458 5.183499 11.515526 4.782696 28 C 5.496022 5.049862 6.532817 12.830097 5.634746 29 C 6.187670 5.515370 7.205976 13.918381 6.311918 30 C 5.926708 5.429385 6.685878 13.787731 6.218846 31 C 4.917778 4.876476 5.360282 12.567069 5.442906 32 H 2.099795 2.149816 6.334945 9.624560 1.081753 33 H 3.230629 2.148021 6.151671 12.269063 3.144841 34 H 3.229008 5.002057 1.921693 8.162677 4.361391 35 H 5.082050 6.130176 3.320911 10.942717 6.139863 36 H 6.876773 8.915195 3.348993 7.712113 8.177474 37 H 6.891966 9.104692 4.071569 5.633662 8.093834 38 H 8.079703 10.312232 5.833897 3.489092 9.114823 39 H 6.608008 8.650390 4.888180 3.492866 7.456567 40 H 5.101110 7.181654 2.519351 5.646940 6.183426 41 H 4.195574 4.527642 4.927264 10.708773 4.579673 42 H 7.135907 6.242029 8.279489 14.920589 7.138394 43 H 6.722918 6.104816 7.446189 14.699349 6.989626 44 H 3.256576 3.959819 4.084385 10.971990 4.115712 45 H 2.511935 4.184315 2.758656 9.215227 3.742740 46 H 5.628509 6.944564 2.986740 9.629653 6.651283 47 H 6.629796 7.911759 3.467918 10.535640 7.733247 48 H 6.080015 6.931681 4.176792 11.319262 6.978186 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788020 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559267 1.532888 0.000000 16 C 5.442575 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782152 4.813014 3.912256 4.670203 18 C 6.661864 4.379525 4.266508 3.668016 4.343727 19 C 10.360938 8.962800 8.925036 8.915562 9.256348 20 C 7.374867 5.359827 5.279505 4.930516 5.474336 21 C 8.368745 6.405270 6.525926 6.142996 6.763840 22 C 9.246663 7.484618 7.592215 7.340619 7.878802 23 C 9.242921 7.673312 7.625213 7.538688 7.927437 24 C 8.352192 6.826721 6.592812 6.594151 6.866875 25 C 7.375555 5.627589 5.337020 5.232399 5.557430 26 C 3.298166 2.514032 1.523566 2.534568 2.995632 27 C 3.710392 3.580682 2.532167 3.620004 3.662517 28 C 4.375660 4.720967 3.806715 4.767384 4.656429 29 C 4.688527 5.079993 4.350247 5.121795 5.096046 30 C 4.363249 4.392021 3.848213 4.420221 4.637410 31 C 3.672805 3.108367 2.562049 3.123244 3.615745 32 H 3.129314 4.453988 5.212209 6.623387 7.622731 33 H 1.081194 2.858399 3.576230 4.862502 5.899877 34 H 4.366781 2.653892 1.922022 2.480056 3.073656 35 H 4.908385 2.738588 2.167764 1.093678 2.154428 36 H 8.123983 5.740239 5.872314 4.948580 5.669753 37 H 8.615900 6.560185 6.818623 6.309550 7.041510 38 H 10.087245 8.347770 8.555198 8.272381 8.857741 39 H 8.597738 7.282568 6.933639 7.070184 7.209455 40 H 6.820367 5.136495 4.617550 4.606835 4.785552 41 H 3.993786 3.820294 2.723205 3.860304 3.814279 42 H 5.520903 6.127852 5.434079 6.172877 6.060657 43 H 5.014873 5.072943 4.697424 5.095096 5.350757 44 H 2.726357 1.091399 2.187957 2.814949 4.224994 45 H 3.301555 1.091499 2.176594 2.730010 4.173124 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708817 3.511356 2.171037 1.093014 48 H 5.861765 4.237485 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941790 3.762217 2.451889 2.423444 25 C 4.157096 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752083 10.290047 6.760423 27 C 4.869612 7.232942 6.550394 10.525412 7.367879 28 C 6.123987 8.525267 7.902973 11.860795 8.747645 29 C 6.573552 8.983443 8.548523 12.909431 9.544153 30 C 5.868155 8.211951 7.959616 12.727808 9.090937 31 C 4.526453 6.850058 6.606926 11.486454 7.762238 32 H 6.751974 7.919927 7.032500 8.868969 7.123452 33 H 5.723516 7.622185 7.212807 11.277798 8.073486 34 H 2.436184 4.184679 3.169492 7.100538 3.779848 35 H 2.118643 4.260395 4.329889 9.798372 5.699544 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826333 2.738685 2.728250 4.582033 2.162193 38 H 6.863801 5.067704 4.646990 2.672758 3.406914 39 H 6.182555 5.881283 4.631996 2.674342 3.407062 40 H 3.777507 4.032293 2.684770 4.592372 2.151113 41 H 4.887108 7.130763 6.272198 9.761660 6.903007 42 H 7.638113 10.050431 9.625274 13.927488 10.614804 43 H 6.513099 8.771914 8.661000 13.621295 9.867024 44 H 3.381928 5.137868 5.005720 9.878839 6.125905 45 H 2.550379 3.917348 3.530036 8.124286 4.475618 46 H 2.764064 4.794657 4.184799 8.566118 5.079875 47 H 2.689893 4.481076 4.392490 9.426401 5.577310 48 H 3.434239 5.704170 5.400071 10.234678 6.522218 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033781 9.075266 9.029453 7.920556 6.709402 27 C 8.700379 9.608578 9.363339 8.141106 7.055680 28 C 10.083191 10.991819 10.722640 9.478811 8.417620 29 C 10.843166 11.851457 11.708763 10.519755 9.377257 30 C 10.324453 11.432527 11.452554 10.358160 9.126901 31 C 8.970371 10.102101 10.183133 9.140830 7.877978 32 H 7.902009 8.349427 8.074911 7.306871 6.800024 33 H 9.095448 10.057649 10.110048 9.201426 8.145118 34 H 5.110580 6.003485 5.847819 4.729490 3.537605 35 H 6.800736 8.070155 8.398356 7.541223 6.166399 36 H 2.928704 4.249048 5.271935 5.285649 4.289517 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253192 9.046740 8.670197 7.395970 6.411851 42 H 11.920654 12.917993 12.746566 11.537076 10.416430 43 H 11.053952 12.214244 12.317446 11.269091 10.005224 44 H 7.092590 8.250106 8.560386 7.781450 6.545147 45 H 5.418993 6.519399 6.815975 6.094627 4.903530 46 H 6.435283 7.421489 7.300178 6.144100 4.914714 47 H 6.773052 7.928157 8.083013 7.119442 5.808719 48 H 7.826866 8.928784 8.928315 7.816187 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632364 5.619148 6.445097 7.211837 7.222896 33 H 3.133942 3.638431 4.047225 4.051550 3.593587 34 H 3.193906 3.608863 4.993666 5.875492 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097992 36 H 7.295013 8.309026 9.596138 10.023514 9.207200 37 H 8.337199 9.144824 10.514364 11.160484 10.517376 38 H 10.054511 10.633260 12.018608 12.848779 12.383767 39 H 8.143524 8.179316 9.463115 10.596744 10.577007 40 H 5.888132 6.118058 7.457744 8.466629 8.308281 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736125 3.983708 4.921156 4.976790 4.043473 45 H 3.459559 4.486999 5.711448 6.133492 5.428806 46 H 3.321164 3.652281 4.735100 5.441107 5.223923 47 H 4.005067 4.724223 5.637667 5.959448 5.405797 48 H 2.663180 3.187434 3.925587 4.235472 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483088 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432176 4.992602 4.943474 0.000000 35 H 2.826884 7.117659 4.779482 3.483021 0.000000 36 H 7.847483 8.722822 8.547667 5.226737 5.203740 37 H 9.140235 8.363623 9.278245 5.640304 6.814245 38 H 11.037461 9.107766 10.902367 7.027940 8.939605 39 H 9.436732 7.355974 9.471082 5.015982 8.079451 40 H 7.118470 6.432073 7.550282 2.749095 5.623586 41 H 3.368667 5.273180 4.193593 3.168539 4.519166 42 H 3.389583 7.994770 4.818572 6.929467 6.058257 43 H 2.135477 8.013884 4.107966 6.553552 4.569800 44 H 2.800643 5.152354 2.688988 3.638213 2.564081 45 H 4.101925 4.590906 3.792128 2.551070 3.022423 46 H 4.247330 7.394413 6.229621 2.649470 3.061933 47 H 4.426930 8.580168 6.823550 3.884172 2.514479 48 H 3.065670 7.872804 5.720517 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306850 0.000000 38 H 4.709205 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761553 4.298864 4.957516 2.473736 0.000000 41 H 8.207778 8.808583 10.093147 7.332177 5.429178 42 H 11.086560 12.243697 13.920561 11.572738 9.485716 43 H 9.717747 11.163474 13.134148 11.540347 9.228533 44 H 6.028965 7.106484 9.059778 8.294965 6.099178 45 H 4.822905 5.523286 7.340198 6.664979 4.587910 46 H 5.806159 6.871085 8.446830 6.371389 4.035793 47 H 5.371782 6.958752 8.857330 7.538843 5.152525 48 H 6.700823 8.106798 9.918421 8.081789 5.696707 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469430 5.976515 4.522261 0.000000 45 H 4.562975 7.192361 6.079095 1.773114 0.000000 46 H 3.491175 6.396890 6.059438 4.762528 4.399947 47 H 4.892510 6.874092 5.986093 4.910843 4.820449 48 H 3.549990 5.132954 4.547079 4.414827 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9915710694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000034 0.000003 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2813 2691. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000053 -0.000000354 -0.000000351 2 9 0.000000083 0.000000472 0.000000167 3 9 0.000000380 0.000001064 0.000000326 4 8 0.000000008 0.000000252 0.000000015 5 7 -0.000000105 -0.000000033 0.000000535 6 7 -0.000000101 -0.000000012 0.000000620 7 7 -0.000000055 0.000000236 0.000001014 8 7 -0.000000046 -0.000000218 -0.000000410 9 7 -0.000000339 -0.000001077 -0.000000495 10 6 -0.000000051 0.000000045 0.000000673 11 6 0.000000036 0.000000351 0.000000781 12 6 -0.000000047 0.000000116 0.000000317 13 6 0.000000055 0.000000238 0.000000090 14 6 0.000000027 0.000000174 -0.000000124 15 6 0.000000209 0.000000313 -0.000000339 16 6 -0.000000027 -0.000000139 -0.000000306 17 6 -0.000000268 -0.000000574 -0.000000414 18 6 -0.000000168 -0.000000374 -0.000000344 19 6 -0.000000531 -0.000000917 -0.000000677 20 6 -0.000000190 -0.000000617 -0.000000340 21 6 -0.000000282 -0.000000862 -0.000000325 22 6 -0.000000200 -0.000001038 -0.000000479 23 6 -0.000000241 -0.000000846 -0.000000390 24 6 -0.000000181 -0.000000624 -0.000000298 25 6 -0.000000050 -0.000000533 -0.000000425 26 6 0.000000275 0.000000464 0.000000235 27 6 0.000000217 0.000000641 0.000000231 28 6 0.000000351 0.000000893 0.000000262 29 6 0.000000345 0.000000990 0.000000400 30 6 0.000000289 0.000000826 0.000000339 31 6 0.000000208 0.000000587 0.000000205 32 1 -0.000000157 -0.000000040 0.000000861 33 1 0.000000017 0.000000370 0.000000786 34 1 0.000000130 -0.000000014 -0.000000108 35 1 0.000000090 0.000000107 -0.000000085 36 1 -0.000000206 -0.000000722 -0.000000486 37 1 -0.000000330 -0.000000918 -0.000000431 38 1 -0.000000416 -0.000001146 -0.000000517 39 1 -0.000000169 -0.000000486 -0.000000433 40 1 -0.000000071 -0.000000252 -0.000000406 41 1 0.000000241 0.000000565 0.000000167 42 1 0.000000429 0.000001176 0.000000433 43 1 0.000000309 0.000000879 0.000000396 44 1 0.000000012 0.000000039 0.000000411 45 1 -0.000000082 -0.000000097 0.000000262 46 1 0.000000190 0.000000311 -0.000000430 47 1 0.000000202 0.000000262 -0.000000569 48 1 0.000000263 0.000000521 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001176 RMS 0.000000452 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 0.000000057 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -1.55D-11 DEPred=-9.54D-12 R= 1.62D+00 Trust test= 1.62D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-5.54098090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 -0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 -0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 -0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 -0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 -0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 -0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11770 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 -0.00000 0.00000 -0.00000 -0.00000 -3.11194 D5 1.26012 0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00001 -0.00001 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57247 0.00000 0.00000 0.00001 0.00001 -1.57246 D15 2.56492 0.00000 0.00000 0.00001 0.00001 2.56493 D16 0.52384 0.00000 0.00000 0.00001 0.00001 0.52385 D17 1.52623 0.00000 0.00000 0.00001 0.00001 1.52624 D18 -0.61957 0.00000 0.00000 0.00001 0.00001 -0.61956 D19 -2.66065 0.00000 0.00000 0.00001 0.00001 -2.66063 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00094 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 -0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01334 D29 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D30 0.91529 -0.00000 0.00000 0.00001 0.00001 0.91530 D31 3.03274 -0.00000 0.00000 0.00001 0.00001 3.03274 D32 -1.13711 0.00000 0.00000 0.00001 0.00001 -1.13711 D33 3.04566 -0.00000 0.00000 0.00001 0.00001 3.04567 D34 -1.12008 -0.00000 0.00000 0.00001 0.00001 -1.12008 D35 0.99325 0.00000 0.00000 0.00001 0.00001 0.99326 D36 -1.14883 -0.00000 0.00000 0.00001 0.00001 -1.14883 D37 0.96861 -0.00000 0.00000 0.00001 0.00001 0.96862 D38 3.08194 0.00000 0.00000 0.00001 0.00001 3.08195 D39 -1.04907 0.00000 0.00000 0.00000 0.00000 -1.04907 D40 1.07927 0.00000 0.00000 0.00000 0.00000 1.07927 D41 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 D42 3.12177 0.00000 0.00000 0.00000 0.00000 3.12177 D43 -1.03307 0.00000 0.00000 0.00000 0.00000 -1.03307 D44 1.03111 0.00000 0.00000 0.00000 0.00000 1.03112 D45 1.01597 -0.00000 0.00000 0.00000 0.00000 1.01597 D46 -3.13888 -0.00000 0.00000 0.00000 0.00000 -3.13888 D47 -1.07469 -0.00000 0.00000 0.00000 0.00000 -1.07469 D48 -0.01481 0.00000 0.00000 0.00000 0.00000 -0.01481 D49 -3.13958 0.00000 0.00000 0.00000 0.00000 -3.13958 D50 2.06678 -0.00000 0.00000 0.00000 0.00000 2.06678 D51 -1.05800 -0.00000 0.00000 -0.00000 -0.00000 -1.05800 D52 -2.11352 0.00000 0.00000 0.00000 0.00000 -2.11352 D53 1.04489 0.00000 0.00000 0.00000 0.00000 1.04489 D54 1.00530 -0.00000 0.00000 0.00000 0.00000 1.00530 D55 3.10089 -0.00000 0.00000 0.00000 0.00000 3.10089 D56 -1.09044 -0.00000 0.00000 0.00000 0.00000 -1.09044 D57 -1.13255 0.00000 0.00000 0.00000 0.00000 -1.13255 D58 0.96304 0.00000 0.00000 0.00000 0.00000 0.96304 D59 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D60 3.08475 0.00000 0.00000 0.00000 0.00000 3.08475 D61 -1.10285 0.00000 0.00000 0.00000 0.00000 -1.10285 D62 0.98900 0.00000 0.00000 0.00000 0.00000 0.98900 D63 2.36157 0.00000 0.00000 0.00001 0.00001 2.36158 D64 -0.80685 0.00000 0.00000 0.00001 0.00001 -0.80684 D65 -1.77326 -0.00000 0.00000 0.00001 0.00001 -1.77325 D66 1.34150 0.00000 0.00000 0.00001 0.00001 1.34151 D67 0.30085 -0.00000 0.00000 0.00001 0.00001 0.30085 D68 -2.86758 0.00000 0.00000 0.00001 0.00001 -2.86757 D69 -0.01272 -0.00000 0.00000 -0.00000 -0.00000 -0.01272 D70 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D71 3.10374 0.00000 0.00000 -0.00000 -0.00000 3.10374 D72 -0.02226 -0.00000 0.00000 -0.00000 -0.00000 -0.02226 D73 2.87519 -0.00000 0.00000 -0.00003 -0.00003 2.87516 D74 -0.26813 -0.00000 0.00000 -0.00002 -0.00002 -0.26815 D75 -0.28280 -0.00000 0.00000 -0.00002 -0.00002 -0.28282 D76 2.85708 -0.00000 0.00000 -0.00002 -0.00002 2.85705 D77 3.12930 0.00000 0.00000 0.00000 0.00000 3.12930 D78 -0.03126 0.00000 0.00000 -0.00000 -0.00000 -0.03126 D79 -0.01059 0.00000 0.00000 -0.00000 -0.00000 -0.01059 D80 3.11204 -0.00000 0.00000 -0.00000 -0.00000 3.11203 D81 -3.13240 -0.00000 0.00000 -0.00000 -0.00000 -3.13241 D82 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D85 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.178783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963377 7.974678 6.690756 2 9 0 -2.005710 10.809894 2.800688 3 9 0 2.376883 9.376348 -0.045203 4 8 0 1.082201 8.429149 4.468243 5 7 0 1.113726 11.197457 5.094420 6 7 0 2.110736 10.925689 5.960567 7 7 0 2.709669 12.600567 4.564310 8 7 0 -0.487487 7.381422 6.489828 9 7 0 3.762031 4.214187 11.976212 10 6 0 3.041275 11.791803 5.602521 11 6 0 1.488455 12.192839 4.270751 12 6 0 -0.111223 10.433387 5.111900 13 6 0 -0.056028 9.193824 4.178893 14 6 0 -1.351089 8.339116 4.375552 15 6 0 -1.359640 7.114139 3.454084 16 6 0 -1.472875 7.892044 5.805468 17 6 0 -2.183150 7.278331 8.048175 18 6 0 -0.863342 7.033933 7.768624 19 6 0 2.979140 4.695386 11.264644 20 6 0 0.124098 6.441114 8.680364 21 6 0 -0.114185 6.366109 10.060063 22 6 0 0.815961 5.792556 10.910350 23 6 0 2.015211 5.286101 10.390445 24 6 0 2.268731 5.363313 9.014989 25 6 0 1.329037 5.936199 8.173045 26 6 0 0.063084 9.648904 2.729766 27 6 0 1.179771 9.297355 1.971191 28 6 0 1.290969 9.730396 0.659126 29 6 0 0.322977 10.513912 0.051137 30 6 0 -0.795756 10.871934 0.795773 31 6 0 -0.904812 10.438431 2.106547 32 1 0 3.992250 11.844973 6.115365 33 1 0 0.847735 12.585391 3.493346 34 1 0 0.913497 7.994706 5.326198 35 1 0 -2.211901 8.970711 4.138445 36 1 0 -2.733205 7.070662 8.954769 37 1 0 -1.027588 6.775012 10.479589 38 1 0 0.624877 5.741285 11.976805 39 1 0 3.197438 4.972033 8.613622 40 1 0 1.520208 5.990306 7.107171 41 1 0 1.956270 8.687223 2.415417 42 1 0 0.444788 10.833884 -0.977520 43 1 0 -1.585657 11.482767 0.372743 44 1 0 -0.939445 11.086303 4.831009 45 1 0 -0.257524 10.108579 6.143629 46 1 0 -0.475118 6.499507 3.636282 47 1 0 -2.250847 6.507578 3.634399 48 1 0 -1.360419 7.421574 2.405467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907973 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638191 4.240740 4.790050 0.000000 5 N 5.436668 3.891310 5.597118 2.838419 0.000000 6 N 5.915088 5.190701 6.208104 3.085066 1.348369 7 N 7.622603 5.343377 5.635064 4.478684 2.190152 8 N 2.553890 5.260149 7.408844 2.765585 4.367284 9 N 9.343899 12.687018 13.156024 9.017594 10.155720 10 C 7.197955 5.855466 6.178400 4.053640 2.080111 11 C 6.593035 4.035197 5.229664 3.790699 1.345227 12 C 4.083236 3.012066 5.822690 2.419819 1.443817 13 C 4.030936 2.883122 4.878049 1.401433 2.494206 14 C 2.844724 3.002244 5.875091 2.436718 3.842161 15 C 3.713293 3.808272 5.596803 2.953025 5.047944 16 C 1.735557 4.222139 7.159200 2.933439 4.256976 17 C 1.713547 6.327681 9.523568 4.980243 5.912158 18 C 2.541054 6.343759 8.777349 4.077289 5.328705 19 C 8.184603 11.570414 12.255070 7.983134 9.155783 20 C 3.980310 7.628428 9.477666 4.755230 6.038308 21 C 4.696555 8.719152 10.834360 6.079139 7.036143 22 C 6.070422 9.944954 11.632032 6.965863 7.945228 23 C 6.760362 10.211979 11.214441 6.769176 7.987784 24 C 6.292555 9.303420 9.909754 5.610713 7.123351 25 C 4.977691 7.983462 8.970630 4.472281 6.099601 26 C 5.258511 2.373360 3.623314 2.355568 3.015535 27 C 6.417900 3.622586 2.346308 2.645481 3.656407 28 C 7.587000 4.076727 1.341878 4.030657 4.674989 29 C 7.831498 3.615303 2.349865 4.943023 5.150458 30 C 6.916899 2.342546 3.606890 4.793845 4.714918 31 C 5.596672 1.353438 4.065411 3.682803 3.684834 32 H 7.980665 6.930657 6.830528 4.780089 3.122100 33 H 6.782822 3.431372 5.015733 4.275482 2.135545 34 H 4.110058 4.777579 5.736060 0.976365 3.217364 35 H 2.840966 2.283572 6.222893 3.354574 4.114861 36 H 2.448669 7.237666 10.603239 6.044148 6.836052 37 H 4.420603 8.729405 11.363477 6.582071 7.289944 38 H 6.768008 10.807956 12.681162 7.988258 8.796363 39 H 7.118212 9.743899 9.749182 5.797418 7.448661 40 H 4.920739 7.362494 7.959624 3.619910 5.597394 41 H 6.556613 4.511258 2.589683 2.246039 3.766725 42 H 8.865275 4.503374 2.593573 5.987101 6.119487 43 H 7.356771 2.554236 4.507039 5.763260 5.446311 44 H 4.151767 2.309877 6.139985 3.358440 2.072981 45 H 3.489201 3.837090 6.765937 2.724384 2.041279 46 H 4.206825 4.649770 5.473888 2.615515 5.169268 47 H 3.464303 4.389201 6.571545 3.936615 5.953736 48 H 4.608590 3.471788 4.877945 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416299 0.000000 9 N 9.162916 11.241669 7.628250 0.000000 10 C 1.320702 1.357182 5.717599 9.927925 0.000000 11 C 2.201903 1.320524 5.654942 11.322639 2.084632 12 C 2.428929 3.599160 3.369680 10.039886 3.467600 13 C 3.296754 4.404943 2.968396 10.008623 4.285966 14 C 4.602919 5.889427 2.476519 10.046345 5.720084 15 C 5.731831 6.920460 3.169832 10.357022 6.772325 16 C 4.697800 6.419060 1.303868 8.888698 5.968824 17 C 6.008227 8.025159 2.305287 7.756521 7.324430 18 C 5.221109 7.349928 1.377438 6.859215 6.524980 19 C 8.228246 10.366242 6.483145 1.162239 9.078691 20 C 5.608515 7.846396 2.461030 5.390396 6.827365 21 C 6.522723 8.777580 3.730523 4.829849 7.698361 22 C 7.247472 9.497755 4.874883 3.508082 8.313605 23 C 7.172022 9.376968 5.086127 2.591338 8.142554 24 C 6.347793 8.507691 4.248052 3.509883 7.318964 25 C 5.513722 7.703435 2.867343 4.832066 6.620231 26 C 4.032509 4.368326 4.425230 11.345269 4.659867 27 C 4.408320 4.469459 5.183495 11.515516 4.782680 28 C 5.496000 5.049857 6.532814 12.830087 5.634725 29 C 6.187649 5.515356 7.205975 13.918371 6.311895 30 C 5.926692 5.429369 6.685877 13.787720 6.218826 31 C 4.917766 4.876464 5.360281 12.567057 5.442891 32 H 2.099795 2.149816 6.334947 9.624522 1.081753 33 H 3.230629 2.148021 6.151667 12.269034 3.144841 34 H 3.229004 5.002066 1.921694 8.162668 4.361392 35 H 5.082053 6.130177 3.320910 10.942713 6.139865 36 H 6.876790 8.915203 3.348994 7.712111 8.177491 37 H 6.891934 9.104652 4.071564 5.633663 8.093802 38 H 8.079662 10.312186 5.833895 3.489092 9.114781 39 H 6.607999 8.650398 4.888183 3.492865 7.456566 40 H 5.101121 7.181679 2.519357 5.646940 6.183445 41 H 4.195555 4.527650 4.927260 10.708764 4.579660 42 H 7.135886 6.242014 8.279487 14.920579 7.138368 43 H 6.722904 6.104796 7.446189 14.699337 6.989605 44 H 3.256578 3.959817 4.084371 10.971954 4.115713 45 H 2.511939 4.184314 2.758644 9.215188 3.742742 46 H 5.628502 6.944569 2.986746 9.629671 6.651279 47 H 6.629794 7.911761 3.467926 10.535663 7.733246 48 H 6.080006 6.931680 4.176796 11.319275 6.978178 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542724 1.564091 0.000000 15 C 5.879778 3.914628 2.559266 1.532888 0.000000 16 C 5.442578 2.965393 2.519490 1.503118 2.479308 17 C 7.204304 4.782151 4.813014 3.912257 4.670204 18 C 6.661859 4.379515 4.266504 3.668016 4.343732 19 C 10.360910 8.962770 8.925024 8.915561 9.256361 20 C 7.374855 5.359809 5.279498 4.930516 5.474344 21 C 8.368713 6.405238 6.525911 6.142992 6.763850 22 C 9.246628 7.484584 7.592199 7.340616 7.878815 23 C 9.242897 7.673285 7.625202 7.538688 7.927449 24 C 8.352188 6.826707 6.592810 6.594154 6.866887 25 C 7.375558 5.627580 5.337020 5.232403 5.557439 26 C 3.298169 2.514032 1.523567 2.534569 2.995633 27 C 3.710402 3.580682 2.532166 3.620003 3.662515 28 C 4.375667 4.720968 3.806714 4.767384 4.656428 29 C 4.688526 5.079994 4.350247 5.121796 5.096048 30 C 4.363242 4.392023 3.848214 4.420224 4.637414 31 C 3.672799 3.108369 2.562050 3.123247 3.615749 32 H 3.129313 4.453988 5.212204 6.623387 7.622725 33 H 1.081194 2.858399 3.576240 4.862506 5.899886 34 H 4.366791 2.653891 1.922023 2.480059 3.073657 35 H 4.908385 2.738592 2.167765 1.093678 2.154428 36 H 8.123984 5.740239 5.872315 4.948581 5.669754 37 H 8.615856 6.560145 6.818602 6.309543 7.041519 38 H 10.087198 8.347729 8.555179 8.272376 8.857754 39 H 8.597743 7.282560 6.933641 7.070189 7.209467 40 H 6.820388 5.136501 4.617560 4.606842 4.785558 41 H 3.993803 3.820293 2.723204 3.860302 3.814274 42 H 5.520901 6.127854 5.434079 6.172878 6.060659 43 H 5.014861 5.072945 4.697425 5.095100 5.350762 44 H 2.726354 1.091399 2.187958 2.814948 4.224995 45 H 3.301553 1.091499 2.176595 2.730015 4.173127 46 H 6.055757 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708819 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594517 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716314 1.402132 22 C 5.975486 4.403888 3.772467 2.451255 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290037 6.760418 27 C 4.869611 7.232941 6.550391 10.525403 7.367874 28 C 6.123986 8.525267 7.902970 11.860786 8.747641 29 C 6.573553 8.983444 8.548521 12.909422 9.544150 30 C 5.868158 8.211954 7.959615 12.727798 9.090934 31 C 4.526456 6.850061 6.606924 11.486444 7.762234 32 H 6.751983 7.919946 7.032506 8.868938 7.123448 33 H 5.723517 7.622180 7.212800 11.277772 8.073472 34 H 2.436188 4.184684 3.169493 7.100530 3.779845 35 H 2.118643 4.260395 4.329887 9.798368 5.699542 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826328 2.738690 2.728249 4.582033 2.162193 38 H 6.863798 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887105 7.130760 6.272193 9.761652 6.903001 42 H 7.638114 10.050433 9.625273 13.927479 10.614801 43 H 6.513103 8.771918 8.661000 13.621285 9.867021 44 H 3.381924 5.137861 5.005705 9.878805 6.125883 45 H 2.550383 3.917350 3.530024 8.124250 4.475596 46 H 2.764064 4.794658 4.184804 8.566135 5.079886 47 H 2.689894 4.481078 4.392498 9.426422 5.577324 48 H 3.434239 5.704171 5.400075 10.234690 6.522226 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033768 9.075252 9.029444 7.920555 6.709405 27 C 8.700367 9.608566 9.363331 8.141106 7.055682 28 C 10.083179 10.991806 10.722633 9.478812 8.417622 29 C 10.843154 11.851444 11.708756 10.519756 9.377260 30 C 10.324440 11.432514 11.452546 10.358160 9.126904 31 C 8.970358 10.102087 10.183124 9.140830 7.877981 32 H 7.901988 8.349398 8.074887 7.306863 6.800027 33 H 9.095413 10.057612 10.110026 9.201423 8.145121 34 H 5.110571 6.003476 5.847813 4.729489 3.537607 35 H 6.800730 8.070149 8.398353 7.541224 6.166402 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253180 9.046728 8.670190 7.395969 6.411852 42 H 11.920642 12.917980 12.746559 11.537077 10.416433 43 H 11.053940 12.214230 12.317438 11.269092 10.005228 44 H 7.092552 8.250066 8.560354 7.781432 6.545135 45 H 5.418955 6.519359 6.815942 6.094605 4.903515 46 H 6.435296 7.421505 7.300193 6.144114 4.914725 47 H 6.773071 7.928179 8.083033 7.119457 5.808731 48 H 7.826874 8.928794 8.928326 7.816198 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632348 5.619126 6.445067 7.211806 7.222871 33 H 3.133957 3.638459 4.047253 4.051567 3.593591 34 H 3.193906 3.608860 4.993663 5.875490 5.632472 35 H 2.760413 4.038208 4.995286 5.051056 4.097996 36 H 7.295014 8.309025 9.596138 10.023516 9.207203 37 H 8.337180 9.144806 10.514347 11.160466 10.517357 38 H 10.054493 10.633243 12.018591 12.848761 12.383749 39 H 8.143529 8.179321 9.463121 10.596750 10.577012 40 H 5.888143 6.118068 7.457755 8.466640 8.308292 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736129 3.983713 4.921163 4.976798 4.043480 45 H 3.459559 4.486997 5.711447 6.133493 5.428810 46 H 3.321165 3.652278 4.735099 5.441109 5.223927 47 H 4.005068 4.724220 5.637665 5.959450 5.405801 48 H 2.663181 3.187430 3.925586 4.235474 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483070 0.000000 33 H 3.099043 4.160671 0.000000 34 H 4.432177 4.992601 4.943487 0.000000 35 H 2.826888 7.117660 4.779481 3.483025 0.000000 36 H 7.847486 8.722844 8.547661 5.226741 5.203741 37 H 9.140216 8.363595 9.278196 5.640292 6.814234 38 H 11.037442 9.107727 10.902318 7.027928 8.939597 39 H 9.436736 7.355972 9.471091 5.015984 8.079454 40 H 7.118482 6.432092 7.550305 2.749106 5.623592 41 H 3.368667 5.273160 4.193626 3.168533 4.519164 42 H 3.389583 7.994736 4.818587 6.929465 6.058260 43 H 2.135477 8.013860 4.107960 6.553553 4.569805 44 H 2.800649 5.152355 2.688981 3.638211 2.564083 45 H 4.101929 4.590909 3.792124 2.551067 3.022432 46 H 4.247334 7.394406 6.229635 2.649470 3.061933 47 H 4.426934 8.580165 6.823556 3.884174 2.514479 48 H 3.065674 7.872793 5.720527 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306862 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761545 4.298864 4.957516 2.473737 0.000000 41 H 8.207775 8.808565 10.093131 7.332181 5.429187 42 H 11.086562 12.243679 13.920544 11.572744 9.485727 43 H 9.717752 11.163455 13.134128 11.540353 9.228545 44 H 6.028959 7.106437 9.059731 8.294954 6.099180 45 H 4.822908 5.523242 7.340151 6.664963 4.587909 46 H 5.806159 6.871097 8.446847 6.371402 4.035800 47 H 5.371785 6.958772 8.857354 7.538857 5.152530 48 H 6.700824 8.106804 9.918432 8.081800 5.696715 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469434 5.976523 4.522269 0.000000 45 H 4.562971 7.192363 6.079100 1.773114 0.000000 46 H 3.491169 6.396891 6.059443 4.762528 4.399947 47 H 4.892505 6.874095 5.986099 4.910843 4.820454 48 H 3.549984 5.132956 4.547085 4.414829 4.733945 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9920603610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000038 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2113 1200. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3112 1482. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000099 -0.000000285 -0.000000350 2 9 0.000000237 0.000000344 0.000000317 3 9 0.000000432 0.000001049 0.000000276 4 8 0.000000135 0.000000108 0.000000106 5 7 0.000000009 0.000000210 0.000000583 6 7 -0.000000103 -0.000000064 0.000000491 7 7 0.000000002 0.000000238 0.000000848 8 7 -0.000000085 -0.000000164 -0.000000175 9 7 -0.000000408 -0.000001113 -0.000000549 10 6 -0.000000147 0.000000046 0.000000937 11 6 -0.000000111 0.000000133 0.000000731 12 6 -0.000000039 -0.000000030 0.000000289 13 6 0.000000113 0.000000229 0.000000089 14 6 0.000000166 0.000000132 -0.000000198 15 6 0.000000184 0.000000314 -0.000000430 16 6 0.000000067 -0.000000095 -0.000000208 17 6 -0.000000093 -0.000000507 -0.000000395 18 6 -0.000000101 -0.000000545 -0.000000384 19 6 -0.000000192 -0.000001005 -0.000000369 20 6 -0.000000169 -0.000000580 -0.000000429 21 6 -0.000000301 -0.000000840 -0.000000510 22 6 -0.000000437 -0.000000932 -0.000000458 23 6 -0.000000293 -0.000000877 -0.000000487 24 6 -0.000000191 -0.000000564 -0.000000525 25 6 -0.000000204 -0.000000404 -0.000000377 26 6 0.000000074 0.000000519 0.000000105 27 6 0.000000258 0.000000684 0.000000184 28 6 0.000000289 0.000000908 0.000000358 29 6 0.000000379 0.000000981 0.000000301 30 6 0.000000289 0.000000810 0.000000350 31 6 0.000000172 0.000000554 0.000000362 32 1 -0.000000134 0.000000008 0.000000897 33 1 0.000000055 0.000000387 0.000000775 34 1 -0.000000075 0.000000122 -0.000000020 35 1 0.000000081 0.000000245 -0.000000148 36 1 -0.000000243 -0.000000730 -0.000000509 37 1 -0.000000334 -0.000000981 -0.000000414 38 1 -0.000000420 -0.000001200 -0.000000461 39 1 -0.000000120 -0.000000505 -0.000000431 40 1 -0.000000044 -0.000000290 -0.000000340 41 1 0.000000204 0.000000642 0.000000128 42 1 0.000000423 0.000001180 0.000000421 43 1 0.000000295 0.000000873 0.000000389 44 1 -0.000000046 0.000000115 0.000000322 45 1 -0.000000118 -0.000000186 0.000000225 46 1 0.000000191 0.000000315 -0.000000434 47 1 0.000000188 0.000000258 -0.000000559 48 1 0.000000264 0.000000496 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001200 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000060 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= -3.68D-11 DEPred=-1.18D-11 R= 3.12D+00 Trust test= 3.12D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-5.15986411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 -0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87116 A24 1.90850 0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 -0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 -0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 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D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.544683D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963368 7.974699 6.690764 2 9 0 -2.005713 10.809884 2.800685 3 9 0 2.376880 9.376346 -0.045209 4 8 0 1.082206 8.429159 4.468247 5 7 0 1.113724 11.197468 5.094416 6 7 0 2.110726 10.925710 5.960576 7 7 0 2.709672 12.600571 4.564305 8 7 0 -0.487482 7.381429 6.489833 9 7 0 3.762020 4.214152 11.976207 10 6 0 3.041268 11.791820 5.602530 11 6 0 1.488461 12.192839 4.270738 12 6 0 -0.111225 10.433397 5.111893 13 6 0 -0.056025 9.193829 4.178892 14 6 0 -1.351083 8.339120 4.375555 15 6 0 -1.359634 7.114138 3.454093 16 6 0 -1.472868 7.892055 5.805474 17 6 0 -2.183143 7.278349 8.048183 18 6 0 -0.863337 7.033942 7.768630 19 6 0 2.979133 4.695360 11.264641 20 6 0 0.124100 6.441115 8.680367 21 6 0 -0.114189 6.366094 10.060065 22 6 0 0.815954 5.792533 10.910349 23 6 0 2.015207 5.286085 10.390444 24 6 0 2.268733 5.363313 9.014990 25 6 0 1.329042 5.936207 8.173049 26 6 0 0.063085 9.648903 2.729763 27 6 0 1.179772 9.297356 1.971188 28 6 0 1.290966 9.730392 0.659121 29 6 0 0.322969 10.513901 0.051130 30 6 0 -0.795763 10.871921 0.795767 31 6 0 -0.904815 10.438423 2.106542 32 1 0 3.992237 11.844997 6.115383 33 1 0 0.847749 12.585382 3.493321 34 1 0 0.913501 7.994719 5.326204 35 1 0 -2.211896 8.970713 4.138446 36 1 0 -2.733199 7.070684 8.954777 37 1 0 -1.027595 6.774990 10.479591 38 1 0 0.624865 5.741249 11.976803 39 1 0 3.197442 4.972037 8.613623 40 1 0 1.520217 5.990324 7.107175 41 1 0 1.956275 8.687229 2.415414 42 1 0 0.444777 10.833869 -0.977529 43 1 0 -1.585668 11.482748 0.372735 44 1 0 -0.939445 11.086311 4.830993 45 1 0 -0.257531 10.108593 6.143622 46 1 0 -0.475111 6.499509 3.636293 47 1 0 -2.250839 6.507577 3.634412 48 1 0 -1.360413 7.421569 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907962 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240738 4.790055 0.000000 5 N 5.436658 3.891312 5.597123 2.838417 0.000000 6 N 5.915071 5.190702 6.208125 3.085071 1.348369 7 N 7.622592 5.343386 5.635068 4.478677 2.190152 8 N 2.553890 5.260146 7.408848 2.765586 4.367287 9 N 9.343900 12.687025 13.156036 9.017602 10.155748 10 C 7.197939 5.855472 6.178420 4.053641 2.080111 11 C 6.593028 4.035204 5.229658 3.790691 1.345227 12 C 4.083228 3.012060 5.822690 2.419819 1.443817 13 C 4.030933 2.883119 4.878050 1.401433 2.494206 14 C 2.844724 3.002238 5.875092 2.436718 3.842159 15 C 3.713296 3.808267 5.596805 2.953027 5.047944 16 C 1.735557 4.222132 7.159202 2.933438 4.256972 17 C 1.713547 6.327674 9.523570 4.980241 5.912154 18 C 2.541054 6.343756 8.777354 4.077290 5.328709 19 C 8.184604 11.570420 12.255082 7.983141 9.155808 20 C 3.980310 7.628428 9.477673 4.755233 6.038319 21 C 4.696554 8.719158 10.834371 6.079146 7.036165 22 C 6.070422 9.944961 11.632044 6.965871 7.945254 23 C 6.760362 10.211983 11.214451 6.769182 7.987806 24 C 6.292555 9.303419 9.909759 5.610715 7.123364 25 C 4.977691 7.983459 8.970634 4.472281 6.099608 26 C 5.258508 2.373359 3.623314 2.355570 3.015539 27 C 6.417899 3.622585 2.346308 2.645485 3.656411 28 C 7.586998 4.076726 1.341879 4.030662 4.674994 29 C 7.831494 3.615303 2.349865 4.943027 5.150465 30 C 6.916892 2.342547 3.606890 4.793847 4.714924 31 C 5.596665 1.353438 4.065411 3.682804 3.684839 32 H 7.980647 6.930663 6.830557 4.780092 3.122100 33 H 6.782821 3.431382 5.015710 4.275469 2.135545 34 H 4.110053 4.777573 5.736066 0.976366 3.217361 35 H 2.840965 2.283564 6.222891 3.354573 4.114859 36 H 2.448669 7.237658 10.603242 6.044147 6.836047 37 H 4.420603 8.729414 11.363490 6.582081 7.289970 38 H 6.768008 10.807966 12.681177 7.988268 8.796395 39 H 7.118212 9.743896 9.749185 5.797417 7.448670 40 H 4.920740 7.362486 7.959624 3.619905 5.597391 41 H 6.556615 4.511258 2.589683 2.246045 3.766728 42 H 8.865270 4.503374 2.593573 5.987105 6.119494 43 H 7.356762 2.554237 4.507039 5.763261 5.446317 44 H 4.151764 2.309868 6.139979 3.358440 2.072981 45 H 3.489187 3.837079 6.765940 2.724386 2.041279 46 H 4.206828 4.649765 5.473892 2.615518 5.169268 47 H 3.464308 4.389194 6.571547 3.936617 5.953736 48 H 4.608592 3.471784 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162947 11.241697 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927955 0.000000 11 C 2.201903 1.320524 5.654944 11.322665 2.084633 12 C 2.428929 3.599160 3.369688 10.039912 3.467600 13 C 3.296758 4.404942 2.968399 10.008634 4.285968 14 C 4.602918 5.889425 2.476519 10.046346 5.720083 15 C 5.731835 6.920460 3.169828 10.357011 6.772328 16 C 4.697793 6.419055 1.303868 8.888699 5.968817 17 C 6.008215 8.025154 2.305287 7.756522 7.324419 18 C 5.221107 7.349928 1.377438 6.859216 6.524977 19 C 8.228274 10.366265 6.483146 1.162239 9.078717 20 C 5.608524 7.846404 2.461030 5.390397 6.827371 21 C 6.522741 8.777600 3.730524 4.829850 7.698378 22 C 7.247496 9.497780 4.874885 3.508083 8.313628 23 C 7.172045 9.376987 5.086128 2.591339 8.142575 24 C 6.347809 8.507698 4.248051 3.509883 7.318975 25 C 5.513729 7.703436 2.867341 4.832066 6.620234 26 C 4.032520 4.368330 4.425233 11.345279 4.659877 27 C 4.408336 4.469461 5.183499 11.515528 4.782694 28 C 5.496018 5.049863 6.532818 12.830099 5.634744 29 C 6.187666 5.515369 7.205977 13.918382 6.311914 30 C 5.926704 5.429382 6.685877 13.787731 6.218842 31 C 4.917775 4.876474 5.360281 12.567067 5.442902 32 H 2.099795 2.149816 6.334946 9.624554 1.081753 33 H 3.230629 2.148021 6.151670 12.269059 3.144841 34 H 3.229006 5.002059 1.921694 8.162676 4.361390 35 H 5.082050 6.130176 3.320911 10.942716 6.139863 36 H 6.876777 8.915197 3.348994 7.712112 8.177478 37 H 6.891954 9.104678 4.071567 5.633663 8.093822 38 H 8.079691 10.312218 5.833896 3.489092 9.114811 39 H 6.608012 8.650400 4.888181 3.492866 7.456575 40 H 5.101120 7.181668 2.519353 5.646940 6.183438 41 H 4.195571 4.527646 4.927266 10.708776 4.579672 42 H 7.135903 6.242028 8.279489 14.920591 7.138389 43 H 6.722914 6.104812 7.446188 14.699347 6.989621 44 H 3.256577 3.959818 4.084381 10.971984 4.115712 45 H 2.511936 4.184315 2.758653 9.215219 3.742741 46 H 5.628507 6.944566 2.986742 9.629657 6.651283 47 H 6.629795 7.911760 3.467920 10.535645 7.733247 48 H 6.080013 6.931682 4.176793 11.319265 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788021 2.542722 1.564091 0.000000 15 C 5.879775 3.914627 2.559267 1.532888 0.000000 16 C 5.442575 2.965391 2.519490 1.503118 2.479308 17 C 7.204302 4.782152 4.813014 3.912257 4.670203 18 C 6.661863 4.379523 4.266507 3.668016 4.343728 19 C 10.360934 8.962794 8.925034 8.915562 9.256351 20 C 7.374865 5.359823 5.279504 4.930517 5.474338 21 C 8.368736 6.405261 6.525922 6.142995 6.763843 22 C 9.246654 7.484609 7.592211 7.340618 7.878806 23 C 9.242917 7.673307 7.625211 7.538688 7.927440 24 C 8.352196 6.826721 6.592814 6.594152 6.866878 25 C 7.375560 5.627590 5.337022 5.232401 5.557432 26 C 3.298168 2.514032 1.523566 2.534568 2.995633 27 C 3.710396 3.580683 2.532167 3.620004 3.662517 28 C 4.375664 4.720967 3.806715 4.767384 4.656429 29 C 4.688528 5.079992 4.350247 5.121794 5.096047 30 C 4.363248 4.392020 3.848213 4.420220 4.637411 31 C 3.672804 3.108366 2.562049 3.123243 3.615746 32 H 3.129314 4.453988 5.212208 6.623386 7.622730 33 H 1.081194 2.858399 3.576233 4.862504 5.899880 34 H 4.366783 2.653891 1.922022 2.480057 3.073656 35 H 4.908384 2.738588 2.167764 1.093678 2.154428 36 H 8.123983 5.740239 5.872315 4.948580 5.669753 37 H 8.615885 6.560172 6.818617 6.309548 7.041512 38 H 10.087231 8.347758 8.555193 8.272379 8.857745 39 H 8.597746 7.282571 6.933643 7.070186 7.209458 40 H 6.820379 5.136502 4.617556 4.606838 4.785552 41 H 3.993792 3.820294 2.723205 3.860304 3.814278 42 H 5.520904 6.127852 5.434079 6.172876 6.060657 43 H 5.014870 5.072941 4.697424 5.095096 5.350758 44 H 2.726356 1.091399 2.187957 2.814948 4.224994 45 H 3.301554 1.091499 2.176594 2.730010 4.173124 46 H 6.055752 4.217260 2.780181 2.167488 1.092404 47 H 6.834433 4.708817 3.511356 2.171037 1.093014 48 H 5.861767 4.237485 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860785 6.241046 5.752083 10.290046 6.760423 27 C 4.869612 7.232943 6.550395 10.525414 7.367880 28 C 6.123987 8.525268 7.902973 11.860797 8.747647 29 C 6.573551 8.983443 8.548523 12.909432 9.544154 30 C 5.868154 8.211950 7.959615 12.727807 9.090936 31 C 4.526452 6.850057 6.606924 11.486452 7.762236 32 H 6.751975 7.919931 7.032501 8.868965 7.123452 33 H 5.723516 7.622183 7.212806 11.277794 8.073483 34 H 2.436185 4.184681 3.169493 7.100537 3.779848 35 H 2.118643 4.260395 4.329888 9.798371 5.699544 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631995 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887108 7.130765 6.272199 9.761663 6.903009 42 H 7.638112 10.050431 9.625274 13.927489 10.614805 43 H 6.513098 8.771912 8.660999 13.621294 9.867022 44 H 3.381927 5.137867 5.005717 9.878832 6.125901 45 H 2.550379 3.917348 3.530033 8.124279 4.475614 46 H 2.764064 4.794658 4.184800 8.566122 5.079878 47 H 2.689893 4.481076 4.392492 9.426406 5.577313 48 H 3.434239 5.704170 5.400072 10.234681 6.522220 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033778 9.075262 9.029452 7.920558 6.709405 27 C 8.700377 9.608577 9.363340 8.141111 7.055685 28 C 10.083190 10.991818 10.722642 9.478816 8.417625 29 C 10.843163 11.851455 11.708764 10.519759 9.377261 30 C 10.324448 11.432523 11.452553 10.358163 9.126903 31 C 8.970366 10.102096 10.183131 9.140831 7.877980 32 H 7.902002 8.349419 8.074907 7.306875 6.800029 33 H 9.095438 10.057639 10.110045 9.201429 8.145123 34 H 5.110577 6.003483 5.847819 4.729492 3.537608 35 H 6.800734 8.070153 8.398356 7.541224 6.166401 36 H 2.928706 4.249049 5.271934 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253191 9.046741 8.670200 7.395975 6.411856 42 H 11.920651 12.917991 12.746567 11.537081 10.416434 43 H 11.053947 12.214239 12.317444 11.269093 10.005226 44 H 7.092580 8.250096 8.560380 7.781449 6.545147 45 H 5.418982 6.519389 6.815969 6.094625 4.903529 46 H 6.435287 7.421493 7.300181 6.144103 4.914716 47 H 6.773057 7.928163 8.083017 7.119445 5.808721 48 H 7.826868 8.928786 8.928318 7.816189 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632361 5.619145 6.445093 7.211831 7.222890 33 H 3.133947 3.638440 4.047234 4.051556 3.593589 34 H 3.193906 3.608864 4.993667 5.875492 5.632472 35 H 2.760411 4.038207 4.995284 5.051051 4.097991 36 H 7.295013 8.309027 9.596138 10.023514 9.207199 37 H 8.337193 9.144820 10.514360 11.160478 10.517368 38 H 10.054506 10.633257 12.018606 12.848775 12.383761 39 H 8.143529 8.179322 9.463123 10.596751 10.577012 40 H 5.888138 6.118066 7.457753 8.466636 8.308287 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736125 3.983708 4.921156 4.976790 4.043472 45 H 3.459558 4.486999 5.711448 6.133491 5.428805 46 H 3.321164 3.652281 4.735101 5.441109 5.223925 47 H 4.005067 4.724222 5.637666 5.959448 5.405797 48 H 2.663180 3.187432 3.925586 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483084 0.000000 33 H 3.099043 4.160671 0.000000 34 H 4.432176 4.992601 4.943477 0.000000 35 H 2.826883 7.117658 4.779482 3.483022 0.000000 36 H 7.847482 8.722827 8.547665 5.226739 5.203740 37 H 9.140227 8.363611 9.278229 5.640300 6.814242 38 H 11.037455 9.107754 10.902353 7.027937 8.939602 39 H 9.436735 7.355982 9.471091 5.015986 8.079453 40 H 7.118476 6.432086 7.550294 2.749102 5.623588 41 H 3.368667 5.273178 4.193603 3.168540 4.519165 42 H 3.389583 7.994764 4.818577 6.929468 6.058256 43 H 2.135477 8.013879 4.107965 6.553552 4.569798 44 H 2.800641 5.152354 2.688985 3.638212 2.564081 45 H 4.101924 4.590907 3.792126 2.551069 3.022424 46 H 4.247331 7.394412 6.229627 2.649471 3.061933 47 H 4.426930 8.580167 6.823552 3.884173 2.514479 48 H 3.065671 7.872802 5.720521 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306854 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761550 4.298864 4.957516 2.473737 0.000000 41 H 8.207780 8.808580 10.093146 7.332185 5.429186 42 H 11.086559 12.243691 13.920557 11.572745 9.485723 43 H 9.717745 11.163465 13.134141 11.540352 9.228539 44 H 6.028964 7.106470 9.059766 8.294966 6.099183 45 H 4.822905 5.523272 7.340185 6.664979 4.587915 46 H 5.806159 6.871089 8.446834 6.371391 4.035794 47 H 5.371783 6.958758 8.857337 7.538845 5.152524 48 H 6.700823 8.106799 9.918424 8.081791 5.696708 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976515 4.522259 0.000000 45 H 4.562976 7.192361 6.079094 1.773114 0.000000 46 H 3.491175 6.396891 6.059440 4.762528 4.399947 47 H 4.892509 6.874092 5.986093 4.910842 4.820449 48 H 3.549988 5.132954 4.547081 4.414827 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307194 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916461225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000028 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 45. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2790 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 45. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1332 708. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000059 -0.000000366 -0.000000335 2 9 0.000000009 0.000000508 0.000000150 3 9 0.000000339 0.000001076 0.000000362 4 8 0.000000043 0.000000302 -0.000000077 5 7 -0.000000139 -0.000000009 0.000000515 6 7 -0.000000065 -0.000000069 0.000000678 7 7 -0.000000120 0.000000173 0.000001007 8 7 0.000000040 -0.000000287 -0.000000323 9 7 -0.000000365 -0.000001052 -0.000000522 10 6 -0.000000074 0.000000112 0.000000645 11 6 0.000000140 0.000000396 0.000000753 12 6 -0.000000019 0.000000124 0.000000344 13 6 0.000000045 0.000000225 0.000000131 14 6 0.000000011 0.000000134 -0.000000142 15 6 0.000000190 0.000000323 -0.000000339 16 6 -0.000000136 -0.000000101 -0.000000301 17 6 -0.000000194 -0.000000558 -0.000000454 18 6 -0.000000192 -0.000000374 -0.000000313 19 6 -0.000000321 -0.000001058 -0.000000482 20 6 -0.000000210 -0.000000597 -0.000000385 21 6 -0.000000292 -0.000000845 -0.000000383 22 6 -0.000000346 -0.000000981 -0.000000436 23 6 -0.000000309 -0.000000804 -0.000000479 24 6 -0.000000159 -0.000000610 -0.000000438 25 6 -0.000000106 -0.000000503 -0.000000417 26 6 0.000000287 0.000000443 0.000000293 27 6 0.000000271 0.000000620 0.000000197 28 6 0.000000356 0.000000919 0.000000187 29 6 0.000000325 0.000000977 0.000000459 30 6 0.000000316 0.000000815 0.000000319 31 6 0.000000204 0.000000643 0.000000081 32 1 -0.000000162 -0.000000045 0.000000871 33 1 0.000000011 0.000000358 0.000000786 34 1 0.000000107 -0.000000047 -0.000000057 35 1 0.000000094 0.000000099 -0.000000072 36 1 -0.000000205 -0.000000714 -0.000000507 37 1 -0.000000324 -0.000000936 -0.000000427 38 1 -0.000000409 -0.000001167 -0.000000484 39 1 -0.000000137 -0.000000492 -0.000000425 40 1 -0.000000055 -0.000000249 -0.000000399 41 1 0.000000259 0.000000551 0.000000196 42 1 0.000000425 0.000001168 0.000000454 43 1 0.000000320 0.000000867 0.000000402 44 1 0.000000004 0.000000048 0.000000420 45 1 -0.000000077 -0.000000106 0.000000280 46 1 0.000000211 0.000000302 -0.000000423 47 1 0.000000203 0.000000263 -0.000000568 48 1 0.000000262 0.000000525 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001168 RMS 0.000000453 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 0.000000066 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=-7.54D-12 R=-2.41D+00 Trust test=-2.41D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-5.72837021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 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 0.000061 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.152461D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963377 7.974680 6.690757 2 9 0 -2.005711 10.809894 2.800686 3 9 0 2.376884 9.376347 -0.045201 4 8 0 1.082200 8.429150 4.468243 5 7 0 1.113725 11.197458 5.094420 6 7 0 2.110736 10.925691 5.960566 7 7 0 2.709669 12.600567 4.564307 8 7 0 -0.487488 7.381423 6.489828 9 7 0 3.762031 4.214184 11.976211 10 6 0 3.041275 11.791804 5.602519 11 6 0 1.488455 12.192839 4.270749 12 6 0 -0.111223 10.433388 5.111901 13 6 0 -0.056029 9.193825 4.178894 14 6 0 -1.351089 8.339116 4.375553 15 6 0 -1.359641 7.114139 3.454085 16 6 0 -1.472875 7.892046 5.805469 17 6 0 -2.183150 7.278332 8.048177 18 6 0 -0.863342 7.033934 7.768625 19 6 0 2.979141 4.695384 11.264643 20 6 0 0.124098 6.441114 8.680364 21 6 0 -0.114187 6.366105 10.060063 22 6 0 0.815959 5.792552 10.910349 23 6 0 2.015211 5.286099 10.390445 24 6 0 2.268732 5.363316 9.014989 25 6 0 1.329039 5.936202 8.173046 26 6 0 0.063084 9.648904 2.729766 27 6 0 1.179771 9.297355 1.971192 28 6 0 1.290970 9.730395 0.659127 29 6 0 0.322978 10.513911 0.051137 30 6 0 -0.795755 10.871933 0.795772 31 6 0 -0.904812 10.438430 2.106546 32 1 0 3.992250 11.844975 6.115363 33 1 0 0.847734 12.585390 3.493343 34 1 0 0.913497 7.994706 5.326199 35 1 0 -2.211902 8.970712 4.138446 36 1 0 -2.733205 7.070664 8.954770 37 1 0 -1.027591 6.775006 10.479589 38 1 0 0.624875 5.741277 11.976804 39 1 0 3.197440 4.972038 8.613622 40 1 0 1.520210 5.990312 7.107171 41 1 0 1.956270 8.687223 2.415418 42 1 0 0.444790 10.833882 -0.977520 43 1 0 -1.585656 11.482765 0.372741 44 1 0 -0.939445 11.086304 4.831010 45 1 0 -0.257523 10.108580 6.143630 46 1 0 -0.475119 6.499508 3.636283 47 1 0 -2.250847 6.507578 3.634401 48 1 0 -1.360419 7.421574 2.405468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907975 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638190 4.240741 4.790049 0.000000 5 N 5.436668 3.891311 5.597117 2.838419 0.000000 6 N 5.915089 5.190702 6.208103 3.085066 1.348369 7 N 7.622603 5.343377 5.635061 4.478683 2.190152 8 N 2.553890 5.260150 7.408843 2.765585 4.367284 9 N 9.343900 12.687020 13.156021 9.017594 10.155722 10 C 7.197955 5.855466 6.178398 4.053641 2.080111 11 C 6.593035 4.035197 5.229662 3.790699 1.345227 12 C 4.083236 3.012068 5.822689 2.419819 1.443817 13 C 4.030936 2.883123 4.878049 1.401433 2.494205 14 C 2.844725 3.002245 5.875091 2.436718 3.842161 15 C 3.713293 3.808272 5.596803 2.953025 5.047944 16 C 1.735557 4.222141 7.159200 2.933439 4.256976 17 C 1.713547 6.327682 9.523568 4.980242 5.912158 18 C 2.541054 6.343761 8.777349 4.077289 5.328706 19 C 8.184603 11.570416 12.255068 7.983134 9.155785 20 C 3.980310 7.628430 9.477665 4.755230 6.038309 21 C 4.696555 8.719156 10.834360 6.079140 7.036147 22 C 6.070422 9.944957 11.632032 6.965864 7.945232 23 C 6.760362 10.211981 11.214439 6.769176 7.987786 24 C 6.292555 9.303420 9.909750 5.610712 7.123351 25 C 4.977691 7.983462 8.970628 4.472279 6.099600 26 C 5.258511 2.373360 3.623314 2.355568 3.015535 27 C 6.417900 3.622586 2.346308 2.645480 3.656406 28 C 7.587000 4.076727 1.341878 4.030657 4.674988 29 C 7.831499 3.615303 2.349865 4.943023 5.150458 30 C 6.916900 2.342546 3.606890 4.793845 4.714918 31 C 5.596673 1.353438 4.065411 3.682803 3.684835 32 H 7.980665 6.930657 6.830526 4.780089 3.122100 33 H 6.782823 3.431372 5.015731 4.275481 2.135545 34 H 4.110058 4.777579 5.736059 0.976366 3.217364 35 H 2.840966 2.283573 6.222893 3.354574 4.114861 36 H 2.448669 7.237668 10.603239 6.044148 6.836053 37 H 4.420603 8.729409 11.363478 6.582073 7.289950 38 H 6.768008 10.807960 12.681162 7.988260 8.796369 39 H 7.118212 9.743899 9.749178 5.797416 7.448659 40 H 4.920739 7.362493 7.959620 3.619907 5.597390 41 H 6.556613 4.511259 2.589683 2.246039 3.766724 42 H 8.865276 4.503374 2.593572 5.987100 6.119487 43 H 7.356773 2.554236 4.507039 5.763260 5.446311 44 H 4.151767 2.309879 6.139986 3.358440 2.072981 45 H 3.489201 3.837092 6.765937 2.724383 2.041279 46 H 4.206825 4.649770 5.473888 2.615515 5.169268 47 H 3.464303 4.389201 6.571545 3.936615 5.953736 48 H 4.608590 3.471788 4.877946 3.352110 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416299 0.000000 9 N 9.162918 11.241672 7.628250 0.000000 10 C 1.320702 1.357182 5.717600 9.927928 0.000000 11 C 2.201903 1.320524 5.654942 11.322641 2.084632 12 C 2.428930 3.599160 3.369680 10.039887 3.467600 13 C 3.296754 4.404943 2.968396 10.008624 4.285966 14 C 4.602920 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920460 3.169831 10.357021 6.772325 16 C 4.697801 6.419060 1.303868 8.888698 5.968824 17 C 6.008227 8.025160 2.305287 7.756522 7.324431 18 C 5.221110 7.349929 1.377438 6.859215 6.524981 19 C 8.228249 10.366245 6.483145 1.162239 9.078694 20 C 5.608517 7.846398 2.461030 5.390397 6.827367 21 C 6.522728 8.777585 3.730523 4.829850 7.698367 22 C 7.247477 9.497760 4.874884 3.508083 8.313611 23 C 7.172025 9.376971 5.086127 2.591339 8.142557 24 C 6.347793 8.507690 4.248051 3.509883 7.318964 25 C 5.513721 7.703434 2.867342 4.832066 6.620230 26 C 4.032509 4.368325 4.425231 11.345269 4.659866 27 C 4.408320 4.469457 5.183495 11.515515 4.782679 28 C 5.496000 5.049854 6.532814 12.830086 5.634723 29 C 6.187649 5.515355 7.205975 13.918370 6.311894 30 C 5.926692 5.429368 6.685878 13.787720 6.218825 31 C 4.917767 4.876464 5.360282 12.567058 5.442890 32 H 2.099795 2.149816 6.334948 9.624526 1.081753 33 H 3.230629 2.148021 6.151667 12.269036 3.144841 34 H 3.229005 5.002066 1.921694 8.162668 4.361393 35 H 5.082053 6.130176 3.320910 10.942714 6.139865 36 H 6.876791 8.915204 3.348993 7.712112 8.177492 37 H 6.891941 9.104659 4.071565 5.633663 8.093809 38 H 8.079669 10.312193 5.833895 3.489092 9.114789 39 H 6.607996 8.650395 4.888182 3.492866 7.456564 40 H 5.101117 7.181674 2.519356 5.646940 6.183440 41 H 4.195554 4.527648 4.927259 10.708763 4.579659 42 H 7.135885 6.242012 8.279487 14.920578 7.138366 43 H 6.722904 6.104795 7.446189 14.699338 6.989605 44 H 3.256578 3.959817 4.084371 10.971955 4.115713 45 H 2.511939 4.184314 2.758644 9.215189 3.742742 46 H 5.628502 6.944568 2.986746 9.629670 6.651279 47 H 6.629794 7.911760 3.467926 10.535661 7.733246 48 H 6.080007 6.931679 4.176796 11.319274 6.978178 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542725 1.564092 0.000000 15 C 5.879777 3.914628 2.559266 1.532888 0.000000 16 C 5.442578 2.965393 2.519490 1.503118 2.479308 17 C 7.204305 4.782151 4.813014 3.912257 4.670204 18 C 6.661860 4.379515 4.266504 3.668016 4.343731 19 C 10.360913 8.962771 8.925024 8.915561 9.256360 20 C 7.374857 5.359810 5.279498 4.930516 5.474344 21 C 8.368718 6.405241 6.525913 6.142993 6.763849 22 C 9.246632 7.484586 7.592201 7.340617 7.878814 23 C 9.242899 7.673287 7.625203 7.538688 7.927448 24 C 8.352187 6.826706 6.592809 6.594153 6.866886 25 C 7.375556 5.627579 5.337019 5.232402 5.557438 26 C 3.298168 2.514033 1.523567 2.534570 2.995633 27 C 3.710401 3.580682 2.532166 3.620003 3.662515 28 C 4.375665 4.720968 3.806714 4.767385 4.656428 29 C 4.688525 5.079994 4.350247 5.121797 5.096048 30 C 4.363241 4.392024 3.848214 4.420225 4.637414 31 C 3.672799 3.108370 2.562051 3.123248 3.615750 32 H 3.129313 4.453988 5.212204 6.623387 7.622725 33 H 1.081194 2.858399 3.576239 4.862506 5.899884 34 H 4.366791 2.653891 1.922023 2.480059 3.073656 35 H 4.908385 2.738592 2.167765 1.093678 2.154428 36 H 8.123985 5.740240 5.872315 4.948580 5.669754 37 H 8.615862 6.560150 6.818605 6.309544 7.041518 38 H 10.087204 8.347733 8.555181 8.272377 8.857753 39 H 8.597740 7.282558 6.933639 7.070188 7.209466 40 H 6.820384 5.136497 4.617557 4.606841 4.785558 41 H 3.993801 3.820292 2.723203 3.860302 3.814274 42 H 5.520900 6.127854 5.434079 6.172879 6.060659 43 H 5.014861 5.072946 4.697426 5.095101 5.350762 44 H 2.726354 1.091399 2.187958 2.814948 4.224995 45 H 3.301553 1.091499 2.176595 2.730015 4.173127 46 H 6.055756 4.217259 2.780181 2.167488 1.092404 47 H 6.834435 4.708819 3.511356 2.171037 1.093014 48 H 5.861768 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752081 10.290037 6.760419 27 C 4.869611 7.232941 6.550391 10.525402 7.367873 28 C 6.123986 8.525267 7.902970 11.860785 8.747641 29 C 6.573553 8.983445 8.548521 12.909422 9.544150 30 C 5.868158 8.211955 7.959616 12.727798 9.090934 31 C 4.526456 6.850062 6.606925 11.486445 7.762235 32 H 6.751983 7.919947 7.032508 8.868942 7.123451 33 H 5.723516 7.622180 7.212800 11.277774 8.073473 34 H 2.436188 4.184683 3.169493 7.100530 3.779845 35 H 2.118643 4.260395 4.329887 9.798369 5.699542 36 H 3.490157 1.080555 2.214651 6.603663 2.938675 37 H 4.826329 2.738689 2.728249 4.582034 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631996 2.674342 3.407062 40 H 3.777510 4.032290 2.684770 4.592372 2.151113 41 H 4.887104 7.130760 6.272192 9.761650 6.903000 42 H 7.638114 10.050433 9.625273 13.927478 10.614801 43 H 6.513104 8.771919 8.661001 13.621286 9.867021 44 H 3.381923 5.137861 5.005705 9.878806 6.125883 45 H 2.550384 3.917351 3.530025 8.124251 4.475596 46 H 2.764064 4.794658 4.184804 8.566134 5.079885 47 H 2.689894 4.481078 4.392497 9.426421 5.577323 48 H 3.434239 5.704171 5.400075 10.234690 6.522225 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033769 9.075253 9.029444 7.920554 6.709403 27 C 8.700367 9.608566 9.363330 8.141104 7.055680 28 C 10.083180 10.991806 10.722632 9.478809 8.417620 29 C 10.843155 11.851445 11.708755 10.519754 9.377258 30 C 10.324442 11.432515 11.452546 10.358159 9.126903 31 C 8.970360 10.102089 10.183125 9.140829 7.877980 32 H 7.901993 8.349404 8.074890 7.306863 6.800026 33 H 9.095417 10.057616 10.110028 9.201422 8.145120 34 H 5.110572 6.003477 5.847813 4.729488 3.537606 35 H 6.800730 8.070150 8.398353 7.541224 6.166401 36 H 2.928708 4.249050 5.271934 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253180 9.046728 8.670188 7.395966 6.411849 42 H 11.920643 12.917981 12.746558 11.537075 10.416431 43 H 11.053942 12.214232 12.317439 11.269091 10.005227 44 H 7.092554 8.250068 8.560355 7.781432 6.545134 45 H 5.418959 6.519362 6.815943 6.094604 4.903514 46 H 6.435295 7.421503 7.300192 6.144113 4.914724 47 H 6.773069 7.928177 8.083031 7.119456 5.808730 48 H 7.826873 8.928793 8.928325 7.816197 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395915 2.380306 2.723563 2.395385 1.384899 32 H 5.632347 5.619124 6.445066 7.211805 7.222870 33 H 3.133955 3.638457 4.047251 4.051565 3.593589 34 H 3.193906 3.608859 4.993662 5.875490 5.632472 35 H 2.760414 4.038209 4.995287 5.051056 4.097997 36 H 7.295014 8.309025 9.596138 10.023517 9.207204 37 H 8.337182 9.144808 10.514348 11.160468 10.517360 38 H 10.054495 10.633244 12.018592 12.848763 12.383751 39 H 8.143526 8.179317 9.463117 10.596746 10.577010 40 H 5.888140 6.118065 7.457751 8.466636 8.308290 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736130 3.983713 4.921163 4.976799 4.043482 45 H 3.459560 4.486996 5.711447 6.133493 5.428810 46 H 3.321164 3.652278 4.735099 5.441108 5.223926 47 H 4.005068 4.724220 5.637666 5.959451 5.405802 48 H 2.663181 3.187431 3.925586 4.235474 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483070 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432177 4.992602 4.943487 0.000000 35 H 2.826889 7.117661 4.779480 3.483024 0.000000 36 H 7.847487 8.722845 8.547662 5.226741 5.203741 37 H 9.140219 8.363603 9.278202 5.640294 6.814236 38 H 11.037445 9.107735 10.902324 7.027930 8.939598 39 H 9.436734 7.355969 9.471088 5.015982 8.079454 40 H 7.118479 6.432087 7.550301 2.749102 5.623591 41 H 3.368667 5.273159 4.193624 3.168532 4.519164 42 H 3.389583 7.994734 4.818586 6.929465 6.058261 43 H 2.135477 8.013859 4.107959 6.553553 4.569806 44 H 2.800651 5.152355 2.688981 3.638211 2.564083 45 H 4.101930 4.590909 3.792124 2.551067 3.022433 46 H 4.247333 7.394406 6.229634 2.649469 3.061933 47 H 4.426935 8.580165 6.823555 3.884173 2.514479 48 H 3.065674 7.872793 5.720526 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306861 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300251 4.958166 4.303582 0.000000 40 H 4.761546 4.298864 4.957516 2.473737 0.000000 41 H 8.207774 8.808566 10.093132 7.332178 5.429183 42 H 11.086562 12.243681 13.920545 11.572740 9.485723 43 H 9.717753 11.163459 13.134131 11.540351 9.228543 44 H 6.028959 7.106441 9.059734 8.294952 6.099176 45 H 4.822908 5.523247 7.340155 6.664960 4.587906 46 H 5.806159 6.871096 8.446845 6.371401 4.035800 47 H 5.371784 6.958769 8.857352 7.538857 5.152531 48 H 6.700824 8.106803 9.918431 8.081800 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469434 5.976525 4.522271 0.000000 45 H 4.562970 7.192363 6.079102 1.773114 0.000000 46 H 3.491168 6.396891 6.059443 4.762528 4.399947 47 H 4.892505 6.874095 5.986100 4.910843 4.820454 48 H 3.549985 5.132956 4.547085 4.414829 4.733945 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9920027180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000025 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2216. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3249 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2216. Iteration 1 A^-1*A deviation from orthogonality is 3.68D-15 for 1332 708. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000077 -0.000000258 -0.000000368 2 9 0.000000237 0.000000333 0.000000373 3 9 0.000000438 0.000001048 0.000000272 4 8 0.000000134 0.000000092 0.000000168 5 7 0.000000044 0.000000195 0.000000547 6 7 -0.000000149 -0.000000007 0.000000497 7 7 -0.000000014 0.000000275 0.000000832 8 7 -0.000000134 -0.000000137 -0.000000222 9 7 -0.000000389 -0.000001128 -0.000000530 10 6 -0.000000124 -0.000000008 0.000000953 11 6 -0.000000134 0.000000109 0.000000763 12 6 -0.000000014 -0.000000041 0.000000289 13 6 0.000000083 0.000000194 0.000000052 14 6 0.000000171 0.000000191 -0.000000181 15 6 0.000000188 0.000000323 -0.000000433 16 6 0.000000110 -0.000000141 -0.000000223 17 6 -0.000000129 -0.000000535 -0.000000393 18 6 -0.000000088 -0.000000525 -0.000000406 19 6 -0.000000372 -0.000000888 -0.000000531 20 6 -0.000000162 -0.000000578 -0.000000414 21 6 -0.000000268 -0.000000873 -0.000000452 22 6 -0.000000290 -0.000000995 -0.000000498 23 6 -0.000000276 -0.000000893 -0.000000468 24 6 -0.000000209 -0.000000585 -0.000000370 25 6 -0.000000139 -0.000000438 -0.000000356 26 6 0.000000012 0.000000556 0.000000105 27 6 0.000000239 0.000000695 0.000000195 28 6 0.000000311 0.000000897 0.000000364 29 6 0.000000382 0.000000993 0.000000280 30 6 0.000000279 0.000000813 0.000000351 31 6 0.000000249 0.000000494 0.000000382 32 1 -0.000000120 0.000000016 0.000000905 33 1 0.000000063 0.000000380 0.000000770 34 1 -0.000000058 0.000000128 -0.000000040 35 1 0.000000083 0.000000244 -0.000000157 36 1 -0.000000248 -0.000000728 -0.000000481 37 1 -0.000000351 -0.000000968 -0.000000414 38 1 -0.000000427 -0.000001195 -0.000000494 39 1 -0.000000153 -0.000000489 -0.000000430 40 1 -0.000000052 -0.000000280 -0.000000349 41 1 0.000000198 0.000000651 0.000000115 42 1 0.000000422 0.000001179 0.000000411 43 1 0.000000287 0.000000872 0.000000390 44 1 -0.000000077 0.000000128 0.000000301 45 1 -0.000000118 -0.000000179 0.000000202 46 1 0.000000185 0.000000312 -0.000000437 47 1 0.000000190 0.000000258 -0.000000558 48 1 0.000000266 0.000000493 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001195 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000539 RMS 0.000000074 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= 4.55D-13 DEPred=-7.15D-12 R=-6.36D-02 Trust test=-6.36D-02 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-7.74400656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06245 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 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3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D85 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 -0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.132834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963366 7.974706 6.690767 2 9 0 -2.005714 10.809881 2.800683 3 9 0 2.376881 9.376344 -0.045209 4 8 0 1.082207 8.429163 4.468250 5 7 0 1.113722 11.197471 5.094415 6 7 0 2.110721 10.925717 5.960580 7 7 0 2.709673 12.600572 4.564305 8 7 0 -0.487481 7.381431 6.489834 9 7 0 3.762018 4.214142 11.976203 10 6 0 3.041264 11.791826 5.602534 11 6 0 1.488463 12.192838 4.270735 12 6 0 -0.111226 10.433400 5.111890 13 6 0 -0.056024 9.193831 4.178892 14 6 0 -1.351082 8.339121 4.375557 15 6 0 -1.359633 7.114139 3.454095 16 6 0 -1.472867 7.892058 5.805475 17 6 0 -2.183140 7.278355 8.048186 18 6 0 -0.863335 7.033945 7.768632 19 6 0 2.979132 4.695352 11.264638 20 6 0 0.124101 6.441115 8.680368 21 6 0 -0.114189 6.366089 10.060065 22 6 0 0.815953 5.792526 10.910348 23 6 0 2.015207 5.286079 10.390443 24 6 0 2.268734 5.363312 9.014989 25 6 0 1.329044 5.936209 8.173049 26 6 0 0.063085 9.648903 2.729763 27 6 0 1.179773 9.297356 1.971188 28 6 0 1.290967 9.730390 0.659120 29 6 0 0.322968 10.513896 0.051128 30 6 0 -0.795765 10.871916 0.795764 31 6 0 -0.904816 10.438420 2.106540 32 1 0 3.992232 11.845005 6.115391 33 1 0 0.847755 12.585378 3.493313 34 1 0 0.913501 7.994723 5.326206 35 1 0 -2.211896 8.970714 4.138447 36 1 0 -2.733196 7.070693 8.954781 37 1 0 -1.027596 6.774983 10.479592 38 1 0 0.624863 5.741237 11.976801 39 1 0 3.197443 4.972039 8.613621 40 1 0 1.520220 5.990331 7.107176 41 1 0 1.956277 8.687231 2.415416 42 1 0 0.444776 10.833863 -0.977531 43 1 0 -1.585670 11.482742 0.372731 44 1 0 -0.939446 11.086315 4.830988 45 1 0 -0.257535 10.108599 6.143620 46 1 0 -0.475109 6.499510 3.636296 47 1 0 -2.250838 6.507578 3.634416 48 1 0 -1.360413 7.421568 2.405477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907960 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638187 4.240738 4.790056 0.000000 5 N 5.436654 3.891313 5.597125 2.838416 0.000000 6 N 5.915065 5.190704 6.208131 3.085073 1.348369 7 N 7.622588 5.343390 5.635070 4.478675 2.190152 8 N 2.553890 5.260146 7.408848 2.765586 4.367289 9 N 9.343900 12.687028 13.156036 9.017602 10.155755 10 C 7.197933 5.855475 6.178427 4.053642 2.080111 11 C 6.593025 4.035208 5.229655 3.790687 1.345227 12 C 4.083226 3.012060 5.822690 2.419819 1.443817 13 C 4.030932 2.883118 4.878050 1.401434 2.494206 14 C 2.844724 3.002237 5.875092 2.436718 3.842159 15 C 3.713298 3.808265 5.596806 2.953028 5.047944 16 C 1.735557 4.222132 7.159202 2.933438 4.256972 17 C 1.713547 6.327673 9.523570 4.980240 5.912152 18 C 2.541054 6.343756 8.777354 4.077289 5.328709 19 C 8.184604 11.570423 12.255081 7.983142 9.155815 20 C 3.980310 7.628429 9.477672 4.755233 6.038322 21 C 4.696555 8.719162 10.834372 6.079148 7.036171 22 C 6.070422 9.944965 11.632045 6.965872 7.945262 23 C 6.760362 10.211985 11.214450 6.769183 7.987812 24 C 6.292556 9.303420 9.909757 5.610715 7.123367 25 C 4.977691 7.983458 8.970632 4.472279 6.099609 26 C 5.258507 2.373359 3.623314 2.355570 3.015540 27 C 6.417899 3.622585 2.346308 2.645486 3.656412 28 C 7.586998 4.076726 1.341879 4.030662 4.674996 29 C 7.831493 3.615303 2.349865 4.943027 5.150467 30 C 6.916891 2.342547 3.606890 4.793847 4.714926 31 C 5.596664 1.353438 4.065411 3.682804 3.684841 32 H 7.980640 6.930666 6.830566 4.780094 3.122100 33 H 6.782820 3.431387 5.015702 4.275465 2.135545 34 H 4.110051 4.777573 5.736066 0.976366 3.217361 35 H 2.840965 2.283562 6.222892 3.354573 4.114858 36 H 2.448669 7.237657 10.603241 6.044146 6.836045 37 H 4.420604 8.729419 11.363493 6.582083 7.289978 38 H 6.768008 10.807971 12.681178 7.988270 8.796403 39 H 7.118212 9.743895 9.749182 5.797416 7.448672 40 H 4.920740 7.362483 7.959621 3.619902 5.597389 41 H 6.556615 4.511258 2.589683 2.246046 3.766728 42 H 8.865270 4.503374 2.593573 5.987105 6.119496 43 H 7.356761 2.554237 4.507039 5.763261 5.446319 44 H 4.151764 2.309867 6.139977 3.358440 2.072981 45 H 3.489182 3.837077 6.765940 2.724387 2.041279 46 H 4.206830 4.649763 5.473892 2.615519 5.169268 47 H 3.464310 4.389192 6.571548 3.936617 5.953735 48 H 4.608594 3.471781 4.877948 3.352114 5.254444 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162955 11.241703 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927962 0.000000 11 C 2.201903 1.320524 5.654945 11.322672 2.084633 12 C 2.428929 3.599160 3.369691 10.039920 3.467600 13 C 3.296759 4.404941 2.968400 10.008637 4.285969 14 C 4.602918 5.889424 2.476519 10.046346 5.720083 15 C 5.731836 6.920460 3.169826 10.357008 6.772329 16 C 4.697791 6.419054 1.303868 8.888699 5.968815 17 C 6.008210 8.025151 2.305287 7.756522 7.324414 18 C 5.221106 7.349928 1.377438 6.859216 6.524976 19 C 8.228281 10.366271 6.483146 1.162239 9.078723 20 C 5.608525 7.846405 2.461030 5.390397 6.827372 21 C 6.522745 8.777605 3.730525 4.829850 7.698382 22 C 7.247502 9.497786 4.874885 3.508082 8.313633 23 C 7.172051 9.376991 5.086128 2.591339 8.142579 24 C 6.347813 8.507699 4.248050 3.509883 7.318978 25 C 5.513731 7.703434 2.867341 4.832066 6.620233 26 C 4.032524 4.368332 4.425233 11.345281 4.659881 27 C 4.408341 4.469461 5.183499 11.515528 4.782699 28 C 5.496024 5.049866 6.532818 12.830100 5.634750 29 C 6.187671 5.515373 7.205977 13.918383 6.311921 30 C 5.926709 5.429387 6.685877 13.787732 6.218848 31 C 4.917778 4.876478 5.360281 12.567069 5.442906 32 H 2.099795 2.149816 6.334945 9.624561 1.081753 33 H 3.230629 2.148021 6.151671 12.269065 3.144841 34 H 3.229008 5.002057 1.921694 8.162677 4.361390 35 H 5.082049 6.130176 3.320911 10.942717 6.139863 36 H 6.876771 8.915193 3.348994 7.712113 8.177472 37 H 6.891958 9.104685 4.071569 5.633662 8.093826 38 H 8.079698 10.312226 5.833897 3.489092 9.114817 39 H 6.608016 8.650399 4.888180 3.492866 7.456576 40 H 5.101119 7.181663 2.519352 5.646940 6.183435 41 H 4.195576 4.527645 4.927266 10.708776 4.579676 42 H 7.135909 6.242032 8.279489 14.920591 7.138397 43 H 6.722918 6.104818 7.446188 14.699349 6.989627 44 H 3.256576 3.959819 4.084386 10.971993 4.115712 45 H 2.511936 4.184315 2.758657 9.215230 3.742740 46 H 5.628510 6.944566 2.986740 9.629653 6.651284 47 H 6.629795 7.911760 3.467918 10.535640 7.733247 48 H 6.080015 6.931682 4.176792 11.319262 6.978187 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542722 1.564091 0.000000 15 C 5.879774 3.914626 2.559267 1.532888 0.000000 16 C 5.442575 2.965392 2.519490 1.503118 2.479308 17 C 7.204301 4.782152 4.813014 3.912257 4.670203 18 C 6.661863 4.379525 4.266508 3.668016 4.343727 19 C 10.360940 8.962801 8.925036 8.915562 9.256348 20 C 7.374867 5.359828 5.279505 4.930517 5.474336 21 C 8.368742 6.405268 6.525925 6.142995 6.763841 22 C 9.246661 7.484617 7.592214 7.340619 7.878803 23 C 9.242922 7.673314 7.625213 7.538688 7.927437 24 C 8.352197 6.826725 6.592814 6.594152 6.866875 25 C 7.375560 5.627593 5.337022 5.232400 5.557429 26 C 3.298167 2.514031 1.523566 2.534568 2.995632 27 C 3.710394 3.580682 2.532167 3.620004 3.662517 28 C 4.375662 4.720967 3.806715 4.767384 4.656429 29 C 4.688529 5.079992 4.350247 5.121794 5.096046 30 C 4.363251 4.392020 3.848213 4.420220 4.637409 31 C 3.672806 3.108366 2.562048 3.123243 3.615745 32 H 3.129314 4.453988 5.212209 6.623386 7.622732 33 H 1.081194 2.858399 3.576231 4.862503 5.899878 34 H 4.366781 2.653892 1.922022 2.480057 3.073656 35 H 4.908385 2.738587 2.167764 1.093678 2.154428 36 H 8.123981 5.740239 5.872314 4.948580 5.669753 37 H 8.615893 6.560181 6.818621 6.309550 7.041511 38 H 10.087241 8.347768 8.555197 8.272380 8.857742 39 H 8.597745 7.282574 6.933642 7.070185 7.209454 40 H 6.820375 5.136502 4.617554 4.606836 4.785550 41 H 3.993788 3.820294 2.723206 3.860305 3.814280 42 H 5.520905 6.127852 5.434079 6.172876 6.060656 43 H 5.014874 5.072941 4.697424 5.095095 5.350756 44 H 2.726357 1.091399 2.187957 2.814949 4.224994 45 H 3.301555 1.091499 2.176594 2.730009 4.173123 46 H 6.055751 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708817 3.511356 2.171037 1.093014 48 H 5.861766 4.237485 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860785 6.241046 5.752083 10.290048 6.760424 27 C 4.869612 7.232942 6.550395 10.525414 7.367880 28 C 6.123987 8.525268 7.902973 11.860797 8.747647 29 C 6.573551 8.983443 8.548523 12.909433 9.544154 30 C 5.868154 8.211950 7.959615 12.727808 9.090937 31 C 4.526452 6.850057 6.606925 11.486454 7.762237 32 H 6.751973 7.919925 7.032498 8.868971 7.123452 33 H 5.723516 7.622184 7.212807 11.277800 8.073486 34 H 2.436183 4.184679 3.169492 7.100538 3.779848 35 H 2.118643 4.260395 4.329889 9.798372 5.699544 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826333 2.738686 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881283 4.631995 2.674342 3.407062 40 H 3.777507 4.032293 2.684770 4.592372 2.151113 41 H 4.887109 7.130765 6.272200 9.761663 6.903009 42 H 7.638112 10.050431 9.625274 13.927490 10.614805 43 H 6.513098 8.771912 8.660999 13.621295 9.867023 44 H 3.381929 5.137869 5.005721 9.878841 6.125907 45 H 2.550378 3.917347 3.530036 8.124289 4.475620 46 H 2.764064 4.794658 4.184799 8.566117 5.079875 47 H 2.689893 4.481077 4.392490 9.426401 5.577310 48 H 3.434239 5.704170 5.400071 10.234678 6.522218 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033780 9.075265 9.029453 7.920558 6.709405 27 C 8.700379 9.608579 9.363340 8.141110 7.055683 28 C 10.083191 10.991819 10.722642 9.478815 8.417623 29 C 10.843165 11.851457 11.708764 10.519758 9.377260 30 C 10.324451 11.432526 11.452554 10.358162 9.126902 31 C 8.970369 10.102099 10.183132 9.140831 7.877979 32 H 7.902003 8.349423 8.074911 7.306877 6.800029 33 H 9.095445 10.057647 10.110050 9.201430 8.145122 34 H 5.110578 6.003484 5.847820 4.729492 3.537608 35 H 6.800736 8.070155 8.398356 7.541224 6.166400 36 H 2.928705 4.249048 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253193 9.046741 8.670200 7.395974 6.411855 42 H 11.920653 12.917993 12.746568 11.537079 10.416432 43 H 11.053950 12.214242 12.317446 11.269093 10.005225 44 H 7.092589 8.250106 8.560388 7.781455 6.545151 45 H 5.418991 6.519399 6.815978 6.094632 4.903535 46 H 6.435284 7.421489 7.300177 6.144100 4.914713 47 H 6.773054 7.928158 8.083013 7.119441 5.808718 48 H 7.826866 8.928784 8.928315 7.816187 6.534857 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632365 5.619151 6.445101 7.211840 7.222898 33 H 3.133944 3.638433 4.047227 4.051552 3.593589 34 H 3.193906 3.608865 4.993667 5.875493 5.632472 35 H 2.760411 4.038208 4.995284 5.051051 4.097990 36 H 7.295013 8.309027 9.596138 10.023513 9.207198 37 H 8.337197 9.144823 10.514363 11.160482 10.517373 38 H 10.054510 10.633259 12.018608 12.848778 12.383765 39 H 8.143528 8.179320 9.463120 10.596748 10.577010 40 H 5.888135 6.118063 7.457749 8.466633 8.308284 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736123 3.983707 4.921154 4.976787 4.043469 45 H 3.459558 4.486999 5.711448 6.133491 5.428804 46 H 3.321164 3.652282 4.735101 5.441107 5.223923 47 H 4.005067 4.724223 5.637666 5.959447 5.405796 48 H 2.663180 3.187433 3.925587 4.235472 3.849013 31 32 33 34 35 31 C 0.000000 32 H 6.483089 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432176 4.992601 4.943474 0.000000 35 H 2.826882 7.117658 4.779483 3.483021 0.000000 36 H 7.847481 8.722819 8.547666 5.226737 5.203740 37 H 9.140232 8.363614 9.278239 5.640302 6.814244 38 H 11.037459 9.107759 10.902363 7.027938 8.939604 39 H 9.436734 7.355984 9.471089 5.015985 8.079452 40 H 7.118473 6.432083 7.550289 2.749100 5.623587 41 H 3.368667 5.273184 4.193595 3.168541 4.519166 42 H 3.389583 7.994774 4.818573 6.929468 6.058255 43 H 2.135477 8.013886 4.107967 6.553552 4.569798 44 H 2.800640 5.152354 2.688987 3.638213 2.564080 45 H 4.101923 4.590906 3.792127 2.551071 3.022421 46 H 4.247330 7.394414 6.229623 2.649471 3.061933 47 H 4.426929 8.580168 6.823551 3.884173 2.514479 48 H 3.065669 7.872805 5.720518 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306852 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300255 4.958166 4.303582 0.000000 40 H 4.761552 4.298864 4.957516 2.473736 0.000000 41 H 8.207780 8.808582 10.093148 7.332182 5.429183 42 H 11.086559 12.243695 13.920560 11.572742 9.485720 43 H 9.717745 11.163470 13.134145 11.540350 9.228536 44 H 6.028966 7.106482 9.059777 8.294971 6.099184 45 H 4.822903 5.523282 7.340196 6.664985 4.587918 46 H 5.806160 6.871086 8.446831 6.371387 4.035791 47 H 5.371783 6.958755 8.857332 7.538841 5.152522 48 H 6.700823 8.106798 9.918422 8.081788 5.696706 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469430 5.976512 4.522257 0.000000 45 H 4.562977 7.192361 6.079093 1.773114 0.000000 46 H 3.491176 6.396890 6.059438 4.762528 4.399948 47 H 4.892511 6.874091 5.986091 4.910842 4.820448 48 H 3.549990 5.132953 4.547079 4.414826 4.733941 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9915443427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000033 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2606 2514. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000127 -0.000000366 -0.000000344 2 9 0.000000033 0.000000515 0.000000074 3 9 0.000000359 0.000001071 0.000000342 4 8 -0.000000008 0.000000347 -0.000000092 5 7 -0.000000093 -0.000000049 0.000000567 6 7 -0.000000117 -0.000000044 0.000000607 7 7 -0.000000042 0.000000240 0.000000996 8 7 0.000000011 -0.000000293 -0.000000288 9 7 -0.000000355 -0.000001048 -0.000000514 10 6 -0.000000082 0.000000057 0.000000674 11 6 0.000000049 0.000000354 0.000000775 12 6 -0.000000027 0.000000187 0.000000349 13 6 0.000000085 0.000000256 0.000000108 14 6 -0.000000014 0.000000113 -0.000000146 15 6 0.000000202 0.000000309 -0.000000339 16 6 -0.000000083 -0.000000103 -0.000000253 17 6 -0.000000173 -0.000000571 -0.000000438 18 6 -0.000000130 -0.000000368 -0.000000373 19 6 -0.000000240 -0.000001125 -0.000000409 20 6 -0.000000221 -0.000000614 -0.000000361 21 6 -0.000000318 -0.000000815 -0.000000450 22 6 -0.000000449 -0.000000938 -0.000000395 23 6 -0.000000308 -0.000000793 -0.000000464 24 6 -0.000000145 -0.000000591 -0.000000567 25 6 -0.000000169 -0.000000483 -0.000000443 26 6 0.000000380 0.000000415 0.000000251 27 6 0.000000205 0.000000632 0.000000252 28 6 0.000000380 0.000000881 0.000000248 29 6 0.000000332 0.000000984 0.000000425 30 6 0.000000262 0.000000840 0.000000350 31 6 0.000000182 0.000000632 0.000000154 32 1 -0.000000156 -0.000000048 0.000000855 33 1 0.000000012 0.000000367 0.000000786 34 1 0.000000123 -0.000000062 -0.000000079 35 1 0.000000095 0.000000073 -0.000000057 36 1 -0.000000205 -0.000000716 -0.000000509 37 1 -0.000000307 -0.000000939 -0.000000430 38 1 -0.000000405 -0.000001166 -0.000000461 39 1 -0.000000112 -0.000000504 -0.000000424 40 1 -0.000000055 -0.000000251 -0.000000376 41 1 0.000000251 0.000000549 0.000000184 42 1 0.000000430 0.000001177 0.000000433 43 1 0.000000315 0.000000880 0.000000389 44 1 0.000000038 0.000000007 0.000000459 45 1 -0.000000067 -0.000000087 0.000000274 46 1 0.000000202 0.000000309 -0.000000425 47 1 0.000000201 0.000000258 -0.000000572 48 1 0.000000260 0.000000521 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001177 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000598 RMS 0.000000084 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= 2.64D-11 DEPred=-1.13D-11 R=-2.33D+00 Trust test=-2.33D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 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 --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.02426905D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87116 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 -0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 -0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 -0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 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0.00000 3.14116 D85 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D103 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0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.484302D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963379 7.974675 6.690755 2 9 0 -2.005710 10.809896 2.800688 3 9 0 2.376883 9.376347 -0.045201 4 8 0 1.082199 8.429148 4.468242 5 7 0 1.113727 11.197456 5.094420 6 7 0 2.110739 10.925686 5.960564 7 7 0 2.709670 12.600564 4.564308 8 7 0 -0.487488 7.381422 6.489828 9 7 0 3.762033 4.214193 11.976213 10 6 0 3.041278 11.791799 5.602517 11 6 0 1.488455 12.192837 4.270751 12 6 0 -0.111222 10.433386 5.111902 13 6 0 -0.056029 9.193823 4.178894 14 6 0 -1.351090 8.339116 4.375552 15 6 0 -1.359642 7.114139 3.454083 16 6 0 -1.472876 7.892044 5.805468 17 6 0 -2.183151 7.278328 8.048175 18 6 0 -0.863343 7.033932 7.768624 19 6 0 2.979142 4.695390 11.264645 20 6 0 0.124097 6.441114 8.680364 21 6 0 -0.114187 6.366106 10.060063 22 6 0 0.815959 5.792555 10.910349 23 6 0 2.015212 5.286104 10.390446 24 6 0 2.268733 5.363319 9.014989 25 6 0 1.329039 5.936203 8.173046 26 6 0 0.063083 9.648905 2.729767 27 6 0 1.179770 9.297355 1.971192 28 6 0 1.290970 9.730396 0.659127 29 6 0 0.322978 10.513914 0.051138 30 6 0 -0.795754 10.871936 0.795774 31 6 0 -0.904811 10.438432 2.106547 32 1 0 3.992254 11.844968 6.115359 33 1 0 0.847733 12.585391 3.493347 34 1 0 0.913496 7.994704 5.326197 35 1 0 -2.211903 8.970712 4.138446 36 1 0 -2.733207 7.070658 8.954768 37 1 0 -1.027592 6.775007 10.479587 38 1 0 0.624874 5.741282 11.976804 39 1 0 3.197441 4.972041 8.613623 40 1 0 1.520210 5.990312 7.107171 41 1 0 1.956268 8.687221 2.415418 42 1 0 0.444791 10.833886 -0.977519 43 1 0 -1.585654 11.482770 0.372743 44 1 0 -0.939444 11.086302 4.831014 45 1 0 -0.257521 10.108576 6.143631 46 1 0 -0.475120 6.499508 3.636280 47 1 0 -2.250849 6.507579 3.634399 48 1 0 -1.360421 7.421575 2.405466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907977 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638191 4.240741 4.790048 0.000000 5 N 5.436671 3.891311 5.597116 2.838419 0.000000 6 N 5.915093 5.190702 6.208100 3.085065 1.348369 7 N 7.622606 5.343375 5.635060 4.478683 2.190152 8 N 2.553891 5.260151 7.408843 2.765584 4.367283 9 N 9.343900 12.687019 13.156021 9.017593 10.155716 10 C 7.197959 5.855465 6.178394 4.053640 2.080111 11 C 6.593037 4.035195 5.229662 3.790700 1.345227 12 C 4.083239 3.012069 5.822689 2.419819 1.443817 13 C 4.030937 2.883123 4.878048 1.401433 2.494205 14 C 2.844725 3.002246 5.875091 2.436718 3.842161 15 C 3.713292 3.808274 5.596803 2.953025 5.047944 16 C 1.735557 4.222142 7.159200 2.933440 4.256977 17 C 1.713547 6.327684 9.523567 4.980243 5.912160 18 C 2.541054 6.343761 8.777348 4.077289 5.328705 19 C 8.184603 11.570415 12.255068 7.983134 9.155779 20 C 3.980310 7.628429 9.477665 4.755230 6.038307 21 C 4.696554 8.719154 10.834359 6.079140 7.036143 22 C 6.070422 9.944956 11.632031 6.965864 7.945228 23 C 6.760362 10.211980 11.214438 6.769176 7.987781 24 C 6.292555 9.303420 9.909750 5.610712 7.123346 25 C 4.977691 7.983462 8.970627 4.472279 6.099596 26 C 5.258512 2.373360 3.623314 2.355568 3.015534 27 C 6.417900 3.622586 2.346308 2.645479 3.656405 28 C 7.587001 4.076727 1.341878 4.030656 4.674987 29 C 7.831500 3.615303 2.349865 4.943022 5.150457 30 C 6.916902 2.342546 3.606890 4.793844 4.714917 31 C 5.596675 1.353438 4.065411 3.682803 3.684834 32 H 7.980670 6.930656 6.830520 4.780088 3.122100 33 H 6.782824 3.431370 5.015734 4.275483 2.135545 34 H 4.110059 4.777580 5.736058 0.976366 3.217364 35 H 2.840966 2.283575 6.222893 3.354574 4.114862 36 H 2.448669 7.237669 10.603239 6.044149 6.836054 37 H 4.420603 8.729407 11.363477 6.582073 7.289947 38 H 6.768008 10.807958 12.681161 7.988259 8.796364 39 H 7.118212 9.743898 9.749178 5.797415 7.448653 40 H 4.920739 7.362494 7.959621 3.619907 5.597387 41 H 6.556612 4.511259 2.589683 2.246037 3.766724 42 H 8.865277 4.503374 2.593572 5.987100 6.119486 43 H 7.356775 2.554236 4.507039 5.763259 5.446310 44 H 4.151768 2.309881 6.139988 3.358440 2.072981 45 H 3.489205 3.837094 6.765936 2.724382 2.041279 46 H 4.206824 4.649771 5.473887 2.615514 5.169267 47 H 3.464301 4.389203 6.571544 3.936614 5.953737 48 H 4.608589 3.471789 4.877945 3.352109 5.254441 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416299 0.000000 9 N 9.162911 11.241665 7.628250 0.000000 10 C 1.320702 1.357182 5.717599 9.927921 0.000000 11 C 2.201903 1.320524 5.654941 11.322635 2.084632 12 C 2.428929 3.599160 3.369679 10.039882 3.467600 13 C 3.296753 4.404943 2.968395 10.008622 4.285965 14 C 4.602920 5.889426 2.476519 10.046346 5.720084 15 C 5.731831 6.920460 3.169832 10.357024 6.772324 16 C 4.697802 6.419061 1.303868 8.888698 5.968825 17 C 6.008230 8.025162 2.305287 7.756521 7.324433 18 C 5.221110 7.349929 1.377438 6.859215 6.524982 19 C 8.228242 10.366239 6.483145 1.162239 9.078687 20 C 5.608515 7.846396 2.461030 5.390397 6.827365 21 C 6.522726 8.777583 3.730523 4.829850 7.698365 22 C 7.247473 9.497756 4.874883 3.508083 8.313607 23 C 7.172019 9.376966 5.086127 2.591339 8.142552 24 C 6.347787 8.507686 4.248052 3.509883 7.318959 25 C 5.513717 7.703431 2.867343 4.832066 6.620226 26 C 4.032507 4.368324 4.425230 11.345268 4.659864 27 C 4.408317 4.469456 5.183494 11.515514 4.782676 28 C 5.495996 5.049853 6.532814 12.830085 5.634720 29 C 6.187646 5.515352 7.205975 13.918369 6.311890 30 C 5.926690 5.429365 6.685878 13.787719 6.218822 31 C 4.917765 4.876462 5.360282 12.567057 5.442888 32 H 2.099795 2.149816 6.334947 9.624518 1.081753 33 H 3.230629 2.148021 6.151666 12.269031 3.144841 34 H 3.229004 5.002066 1.921694 8.162668 4.361393 35 H 5.082054 6.130177 3.320910 10.942713 6.139866 36 H 6.876795 8.915207 3.348993 7.712112 8.177496 37 H 6.891939 9.104657 4.071564 5.633663 8.093808 38 H 8.079665 10.312189 5.833895 3.489092 9.114785 39 H 6.607989 8.650389 4.888183 3.492866 7.456557 40 H 5.101113 7.181672 2.519356 5.646940 6.183437 41 H 4.195551 4.527648 4.927258 10.708762 4.579656 42 H 7.135882 6.242009 8.279487 14.920577 7.138363 43 H 6.722902 6.104792 7.446190 14.699336 6.989602 44 H 3.256578 3.959817 4.084368 10.971949 4.115713 45 H 2.511939 4.184314 2.758642 9.215182 3.742742 46 H 5.628501 6.944567 2.986747 9.629674 6.651278 47 H 6.629794 7.911760 3.467927 10.535665 7.733246 48 H 6.080005 6.931678 4.176797 11.319277 6.978176 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542725 1.564092 0.000000 15 C 5.879777 3.914628 2.559266 1.532888 0.000000 16 C 5.442579 2.965393 2.519490 1.503118 2.479308 17 C 7.204306 4.782152 4.813014 3.912257 4.670203 18 C 6.661859 4.379514 4.266503 3.668016 4.343732 19 C 10.360907 8.962766 8.925023 8.915561 9.256363 20 C 7.374854 5.359807 5.279497 4.930516 5.474345 21 C 8.368714 6.405237 6.525911 6.142992 6.763851 22 C 9.246628 7.484582 7.592199 7.340616 7.878815 23 C 9.242895 7.673282 7.625201 7.538688 7.927451 24 C 8.352183 6.826702 6.592807 6.594154 6.866889 25 C 7.375554 5.627575 5.337018 5.232403 5.557441 26 C 3.298168 2.514033 1.523567 2.534570 2.995633 27 C 3.710401 3.580682 2.532166 3.620003 3.662515 28 C 4.375665 4.720968 3.806714 4.767385 4.656428 29 C 4.688524 5.079995 4.350247 5.121797 5.096049 30 C 4.363240 4.392024 3.848215 4.420225 4.637415 31 C 3.672797 3.108371 2.562051 3.123248 3.615750 32 H 3.129313 4.453988 5.212203 6.623387 7.622724 33 H 1.081194 2.858398 3.576240 4.862506 5.899885 34 H 4.366792 2.653891 1.922023 2.480059 3.073656 35 H 4.908385 2.738593 2.167765 1.093678 2.154428 36 H 8.123986 5.740240 5.872315 4.948580 5.669753 37 H 8.615859 6.560146 6.818603 6.309543 7.041518 38 H 10.087199 8.347728 8.555179 8.272376 8.857755 39 H 8.597736 7.282553 6.933638 7.070189 7.209469 40 H 6.820382 5.136494 4.617557 4.606842 4.785561 41 H 3.993802 3.820292 2.723203 3.860301 3.814273 42 H 5.520899 6.127854 5.434079 6.172879 6.060660 43 H 5.014859 5.072947 4.697426 5.095102 5.350764 44 H 2.726354 1.091399 2.187958 2.814948 4.224995 45 H 3.301553 1.091499 2.176595 2.730016 4.173128 46 H 6.055756 4.217259 2.780181 2.167488 1.092404 47 H 6.834435 4.708819 3.511356 2.171037 1.093014 48 H 5.861768 4.237487 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941788 3.762217 2.451889 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752081 10.290036 6.760418 27 C 4.869610 7.232940 6.550390 10.525402 7.367873 28 C 6.123986 8.525267 7.902969 11.860784 8.747640 29 C 6.573554 8.983445 8.548521 12.909421 9.544149 30 C 5.868159 8.211955 7.959616 12.727797 9.090934 31 C 4.526457 6.850062 6.606925 11.486443 7.762234 32 H 6.751985 7.919950 7.032509 8.868934 7.123449 33 H 5.723516 7.622180 7.212799 11.277769 8.073471 34 H 2.436188 4.184684 3.169493 7.100530 3.779845 35 H 2.118643 4.260395 4.329887 9.798368 5.699542 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826328 2.738689 2.728249 4.582034 2.162193 38 H 6.863798 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631996 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592373 2.151113 41 H 4.887104 7.130759 6.272192 9.761649 6.902999 42 H 7.638115 10.050434 9.625273 13.927478 10.614801 43 H 6.513105 8.771920 8.661002 13.621285 9.867021 44 H 3.381923 5.137860 5.005702 9.878800 6.125879 45 H 2.550384 3.917352 3.530023 8.124244 4.475592 46 H 2.764064 4.794657 4.184805 8.566137 5.079887 47 H 2.689894 4.481077 4.392498 9.426425 5.577325 48 H 3.434239 5.704170 5.400075 10.234692 6.522226 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788677 2.410461 1.385673 0.000000 26 C 8.033768 9.075251 9.029443 7.920553 6.709403 27 C 8.700366 9.608565 9.363329 8.141103 7.055680 28 C 10.083179 10.991805 10.722631 9.478809 8.417620 29 C 10.843154 11.851444 11.708754 10.519754 9.377258 30 C 10.324441 11.432514 11.452545 10.358159 9.126903 31 C 8.970359 10.102087 10.183124 9.140828 7.877980 32 H 7.901992 8.349401 8.074885 7.306857 6.800022 33 H 9.095413 10.057612 10.110023 9.201418 8.145117 34 H 5.110572 6.003477 5.847812 4.729487 3.537605 35 H 6.800729 8.070149 8.398353 7.541224 6.166401 36 H 2.928708 4.249050 5.271934 5.285645 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253179 9.046727 8.670187 7.395966 6.411848 42 H 11.920642 12.917980 12.746558 11.537075 10.416431 43 H 11.053941 12.214231 12.317438 11.269091 10.005227 44 H 7.092549 8.250062 8.560349 7.781427 6.545130 45 H 5.418954 6.519356 6.815936 6.094598 4.903508 46 H 6.435297 7.421506 7.300195 6.144117 4.914727 47 H 6.773071 7.928180 8.083035 7.119460 5.808734 48 H 7.826874 8.928795 8.928327 7.816199 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395915 2.380306 2.723563 2.395385 1.384899 32 H 5.632345 5.619121 6.445061 7.211800 7.222867 33 H 3.133956 3.638459 4.047253 4.051566 3.593589 34 H 3.193905 3.608859 4.993661 5.875489 5.632472 35 H 2.760414 4.038209 4.995287 5.051057 4.097998 36 H 7.295014 8.309025 9.596138 10.023517 9.207205 37 H 8.337181 9.144806 10.514347 11.160467 10.517358 38 H 10.054493 10.633242 12.018591 12.848761 12.383749 39 H 8.143526 8.179317 9.463117 10.596746 10.577010 40 H 5.888140 6.118065 7.457751 8.466637 8.308290 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736131 3.983715 4.921165 4.976801 4.043484 45 H 3.459560 4.486996 5.711447 6.133494 5.428811 46 H 3.321164 3.652278 4.735098 5.441108 5.223927 47 H 4.005068 4.724220 5.637665 5.959451 5.405803 48 H 2.663181 3.187431 3.925586 4.235475 3.849019 31 32 33 34 35 31 C 0.000000 32 H 6.483068 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432178 4.992601 4.943488 0.000000 35 H 2.826890 7.117661 4.779480 3.483025 0.000000 36 H 7.847488 8.722850 8.547662 5.226742 5.203741 37 H 9.140217 8.363603 9.278198 5.640294 6.814234 38 H 11.037443 9.107732 10.902318 7.027930 8.939596 39 H 9.436734 7.355962 9.471085 5.015981 8.079454 40 H 7.118480 6.432083 7.550299 2.749102 5.623591 41 H 3.368667 5.273155 4.193627 3.168531 4.519164 42 H 3.389583 7.994729 4.818587 6.929464 6.058262 43 H 2.135477 8.013856 4.107958 6.553553 4.569808 44 H 2.800652 5.152355 2.688981 3.638211 2.564084 45 H 4.101931 4.590909 3.792124 2.551066 3.022435 46 H 4.247334 7.394404 6.229635 2.649469 3.061933 47 H 4.426936 8.580165 6.823556 3.884173 2.514479 48 H 3.065675 7.872791 5.720527 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306861 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300251 4.958166 4.303582 0.000000 40 H 4.761546 4.298864 4.957516 2.473737 0.000000 41 H 8.207774 8.808565 10.093130 7.332177 5.429182 42 H 11.086563 12.243680 13.920544 11.572740 9.485724 43 H 9.717755 11.163457 13.134130 11.540351 9.228543 44 H 6.028958 7.106436 9.059728 8.294947 6.099173 45 H 4.822910 5.523243 7.340149 6.664954 4.587902 46 H 5.806158 6.871097 8.446848 6.371405 4.035804 47 H 5.371783 6.958770 8.857355 7.538861 5.152534 48 H 6.700823 8.106803 9.918432 8.081803 5.696717 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469434 5.976527 4.522273 0.000000 45 H 4.562969 7.192364 6.079103 1.773114 0.000000 46 H 3.491167 6.396891 6.059444 4.762528 4.399947 47 H 4.892504 6.874096 5.986101 4.910843 4.820455 48 H 3.549984 5.132957 4.547086 4.414830 4.733946 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9920967937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000038 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 2858 2397. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2792 367. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000030 -0.000000268 -0.000000364 2 9 0.000000327 0.000000285 0.000000390 3 9 0.000000463 0.000001039 0.000000252 4 8 0.000000157 0.000000004 0.000000211 5 7 -0.000000011 0.000000236 0.000000538 6 7 -0.000000076 -0.000000033 0.000000517 7 7 -0.000000016 0.000000226 0.000000870 8 7 -0.000000137 -0.000000097 -0.000000273 9 7 -0.000000427 -0.000001121 -0.000000563 10 6 -0.000000114 0.000000037 0.000000929 11 6 -0.000000114 0.000000137 0.000000733 12 6 -0.000000069 -0.000000108 0.000000252 13 6 0.000000091 0.000000213 0.000000072 14 6 0.000000209 0.000000199 -0.000000175 15 6 0.000000192 0.000000316 -0.000000437 16 6 0.000000110 -0.000000132 -0.000000259 17 6 -0.000000171 -0.000000509 -0.000000374 18 6 -0.000000125 -0.000000559 -0.000000348 19 6 -0.000000324 -0.000000894 -0.000000491 20 6 -0.000000142 -0.000000581 -0.000000410 21 6 -0.000000263 -0.000000884 -0.000000428 22 6 -0.000000271 -0.000000996 -0.000000517 23 6 -0.000000302 -0.000000883 -0.000000489 24 6 -0.000000217 -0.000000587 -0.000000345 25 6 -0.000000117 -0.000000439 -0.000000344 26 6 -0.000000025 0.000000570 0.000000068 27 6 0.000000269 0.000000693 0.000000168 28 6 0.000000267 0.000000906 0.000000397 29 6 0.000000390 0.000000993 0.000000259 30 6 0.000000304 0.000000797 0.000000350 31 6 0.000000143 0.000000522 0.000000459 32 1 -0.000000137 0.000000015 0.000000905 33 1 0.000000058 0.000000390 0.000000773 34 1 -0.000000071 0.000000173 -0.000000049 35 1 0.000000074 0.000000285 -0.000000180 36 1 -0.000000245 -0.000000735 -0.000000488 37 1 -0.000000353 -0.000000968 -0.000000410 38 1 -0.000000420 -0.000001193 -0.000000497 39 1 -0.000000155 -0.000000494 -0.000000428 40 1 -0.000000051 -0.000000292 -0.000000365 41 1 0.000000193 0.000000661 0.000000106 42 1 0.000000423 0.000001181 0.000000414 43 1 0.000000290 0.000000872 0.000000393 44 1 -0.000000072 0.000000150 0.000000270 45 1 -0.000000136 -0.000000201 0.000000219 46 1 0.000000181 0.000000316 -0.000000438 47 1 0.000000186 0.000000261 -0.000000555 48 1 0.000000267 0.000000496 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001193 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000730 RMS 0.000000095 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -4.27D-11 DEPred=-1.48D-11 R= 2.88D+00 Trust test= 2.88D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.17761868D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06245 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.344359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963367 7.974701 6.690764 2 9 0 -2.005713 10.809882 2.800687 3 9 0 2.376879 9.376347 -0.045211 4 8 0 1.082208 8.429160 4.468248 5 7 0 1.113724 11.197469 5.094415 6 7 0 2.110724 10.925712 5.960577 7 7 0 2.709672 12.600572 4.564306 8 7 0 -0.487481 7.381429 6.489833 9 7 0 3.762017 4.214148 11.976208 10 6 0 3.041267 11.791823 5.602532 11 6 0 1.488462 12.192839 4.270738 12 6 0 -0.111225 10.433397 5.111891 13 6 0 -0.056023 9.193829 4.178892 14 6 0 -1.351081 8.339120 4.375555 15 6 0 -1.359632 7.114138 3.454093 16 6 0 -1.472867 7.892055 5.805474 17 6 0 -2.183142 7.278351 8.048183 18 6 0 -0.863336 7.033943 7.768630 19 6 0 2.979131 4.695357 11.264641 20 6 0 0.124101 6.441115 8.680368 21 6 0 -0.114189 6.366094 10.060065 22 6 0 0.815953 5.792533 10.910349 23 6 0 2.015206 5.286083 10.390445 24 6 0 2.268732 5.363310 9.014990 25 6 0 1.329042 5.936205 8.173049 26 6 0 0.063086 9.648903 2.729762 27 6 0 1.179772 9.297356 1.971186 28 6 0 1.290965 9.730392 0.659119 29 6 0 0.322966 10.513900 0.051129 30 6 0 -0.795765 10.871920 0.795767 31 6 0 -0.904815 10.438422 2.106543 32 1 0 3.992235 11.845000 6.115387 33 1 0 0.847751 12.585382 3.493319 34 1 0 0.913502 7.994721 5.326205 35 1 0 -2.211895 8.970713 4.138445 36 1 0 -2.733198 7.070687 8.954778 37 1 0 -1.027594 6.774991 10.479591 38 1 0 0.624865 5.741248 11.976803 39 1 0 3.197440 4.972034 8.613623 40 1 0 1.520217 5.990323 7.107176 41 1 0 1.956276 8.687230 2.415412 42 1 0 0.444774 10.833869 -0.977530 43 1 0 -1.585671 11.482747 0.372736 44 1 0 -0.939445 11.086312 4.830990 45 1 0 -0.257533 10.108595 6.143621 46 1 0 -0.475109 6.499509 3.636293 47 1 0 -2.250838 6.507577 3.634412 48 1 0 -1.360411 7.421568 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907958 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638187 4.240737 4.790057 0.000000 5 N 5.436656 3.891310 5.597125 2.838417 0.000000 6 N 5.915069 5.190701 6.208129 3.085071 1.348369 7 N 7.622590 5.343387 5.635072 4.478677 2.190152 8 N 2.553890 5.260144 7.408850 2.765586 4.367288 9 N 9.343900 12.687025 13.156041 9.017603 10.155752 10 C 7.197936 5.855471 6.178426 4.053642 2.080111 11 C 6.593026 4.035205 5.229659 3.790691 1.345227 12 C 4.083227 3.012058 5.822690 2.419819 1.443817 13 C 4.030933 2.883117 4.878050 1.401434 2.494206 14 C 2.844724 3.002236 5.875092 2.436718 3.842159 15 C 3.713297 3.808265 5.596805 2.953028 5.047944 16 C 1.735557 4.222130 7.159202 2.933438 4.256972 17 C 1.713547 6.327670 9.523571 4.980242 5.912153 18 C 2.541054 6.343753 8.777355 4.077290 5.328709 19 C 8.184604 11.570419 12.255086 7.983142 9.155812 20 C 3.980310 7.628426 9.477675 4.755234 6.038320 21 C 4.696554 8.719156 10.834374 6.079147 7.036165 22 C 6.070422 9.944960 11.632047 6.965872 7.945256 23 C 6.760362 10.211982 11.214454 6.769183 7.987808 24 C 6.292555 9.303418 9.909763 5.610717 7.123367 25 C 4.977691 7.983457 8.970638 4.472282 6.099610 26 C 5.258507 2.373359 3.623314 2.355571 3.015540 27 C 6.417899 3.622585 2.346308 2.645487 3.656412 28 C 7.586997 4.076726 1.341879 4.030663 4.674996 29 C 7.831492 3.615304 2.349865 4.943028 5.150466 30 C 6.916889 2.342547 3.606890 4.793848 4.714924 31 C 5.596663 1.353438 4.065411 3.682804 3.684839 32 H 7.980644 6.930663 6.830564 4.780093 3.122100 33 H 6.782820 3.431384 5.015709 4.275469 2.135545 34 H 4.110053 4.777572 5.736068 0.976365 3.217361 35 H 2.840965 2.283561 6.222890 3.354573 4.114858 36 H 2.448669 7.237655 10.603242 6.044147 6.836046 37 H 4.420603 8.729412 11.363492 6.582081 7.289970 38 H 6.768008 10.807964 12.681180 7.988268 8.796396 39 H 7.118212 9.743896 9.749190 5.797419 7.448674 40 H 4.920740 7.362485 7.959628 3.619906 5.597393 41 H 6.556616 4.511257 2.589683 2.246048 3.766730 42 H 8.865268 4.503374 2.593573 5.987106 6.119495 43 H 7.356759 2.554237 4.507039 5.763261 5.446317 44 H 4.151763 2.309864 6.139978 3.358440 2.072981 45 H 3.489184 3.837075 6.765941 2.724386 2.041279 46 H 4.206829 4.649764 5.473893 2.615519 5.169269 47 H 3.464309 4.389193 6.571547 3.936617 5.953735 48 H 4.608593 3.471783 4.877946 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162951 11.241700 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927959 0.000000 11 C 2.201903 1.320524 5.654944 11.322669 2.084633 12 C 2.428929 3.599160 3.369689 10.039916 3.467600 13 C 3.296758 4.404942 2.968400 10.008636 4.285968 14 C 4.602918 5.889425 2.476519 10.046347 5.720083 15 C 5.731835 6.920460 3.169828 10.357011 6.772328 16 C 4.697792 6.419054 1.303868 8.888699 5.968816 17 C 6.008213 8.025152 2.305287 7.756522 7.324417 18 C 5.221107 7.349928 1.377439 6.859216 6.524977 19 C 8.228277 10.366268 6.483146 1.162239 9.078720 20 C 5.608524 7.846404 2.461030 5.390397 6.827372 21 C 6.522741 8.777600 3.730524 4.829850 7.698378 22 C 7.247497 9.497781 4.874885 3.508083 8.313629 23 C 7.172048 9.376989 5.086128 2.591339 8.142577 24 C 6.347812 8.507701 4.248051 3.509883 7.318979 25 C 5.513732 7.703438 2.867341 4.832066 6.620236 26 C 4.032521 4.368332 4.425233 11.345281 4.659879 27 C 4.408339 4.469463 5.183500 11.515531 4.782698 28 C 5.496022 5.049867 6.532819 12.830103 5.634748 29 C 6.187669 5.515372 7.205977 13.918385 6.311918 30 C 5.926706 5.429385 6.685877 13.787732 6.218845 31 C 4.917775 4.876476 5.360280 12.567068 5.442904 32 H 2.099795 2.149816 6.334945 9.624558 1.081753 33 H 3.230629 2.148021 6.151671 12.269062 3.144841 34 H 3.229006 5.002058 1.921694 8.162677 4.361390 35 H 5.082049 6.130176 3.320911 10.942717 6.139862 36 H 6.876775 8.915195 3.348994 7.712112 8.177476 37 H 6.891953 9.104677 4.071568 5.633663 8.093821 38 H 8.079691 10.312219 5.833897 3.489092 9.114811 39 H 6.608017 8.650404 4.888181 3.492866 7.456580 40 H 5.101123 7.181670 2.519354 5.646940 6.183441 41 H 4.195575 4.527648 4.927268 10.708780 4.579676 42 H 7.135906 6.242032 8.279489 14.920594 7.138394 43 H 6.722915 6.104815 7.446186 14.699348 6.989624 44 H 3.256577 3.959818 4.084383 10.971988 4.115712 45 H 2.511937 4.184315 2.758654 9.215224 3.742741 46 H 5.628508 6.944568 2.986742 9.629656 6.651284 47 H 6.629795 7.911760 3.467920 10.535644 7.733247 48 H 6.080014 6.931683 4.176793 11.319265 6.978186 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788021 2.542722 1.564091 0.000000 15 C 5.879775 3.914626 2.559267 1.532888 0.000000 16 C 5.442575 2.965391 2.519490 1.503118 2.479308 17 C 7.204302 4.782151 4.813014 3.912257 4.670203 18 C 6.661863 4.379524 4.266507 3.668016 4.343728 19 C 10.360937 8.962797 8.925035 8.915562 9.256351 20 C 7.374866 5.359825 5.279504 4.930517 5.474337 21 C 8.368737 6.405263 6.525923 6.142995 6.763843 22 C 9.246655 7.484611 7.592212 7.340619 7.878805 23 C 9.242919 7.673310 7.625213 7.538688 7.927439 24 C 8.352198 6.826724 6.592815 6.594153 6.866877 25 C 7.375562 5.627592 5.337023 5.232401 5.557431 26 C 3.298169 2.514031 1.523566 2.534568 2.995632 27 C 3.710398 3.580683 2.532168 3.620004 3.662517 28 C 4.375665 4.720967 3.806715 4.767383 4.656429 29 C 4.688530 5.079991 4.350246 5.121793 5.096046 30 C 4.363250 4.392018 3.848213 4.420219 4.637410 31 C 3.672805 3.108365 2.562048 3.123242 3.615745 32 H 3.129314 4.453988 5.212209 6.623386 7.622731 33 H 1.081194 2.858399 3.576233 4.862504 5.899880 34 H 4.366782 2.653891 1.922022 2.480057 3.073657 35 H 4.908384 2.738587 2.167763 1.093678 2.154428 36 H 8.123982 5.740239 5.872315 4.948580 5.669753 37 H 8.615885 6.560173 6.818617 6.309548 7.041512 38 H 10.087233 8.347761 8.555194 8.272380 8.857745 39 H 8.597749 7.282574 6.933644 7.070186 7.209457 40 H 6.820381 5.136504 4.617557 4.606838 4.785552 41 H 3.993793 3.820295 2.723206 3.860305 3.814279 42 H 5.520906 6.127851 5.434079 6.172875 6.060657 43 H 5.014872 5.072939 4.697423 5.095094 5.350757 44 H 2.726356 1.091399 2.187957 2.814948 4.224993 45 H 3.301554 1.091499 2.176594 2.730009 4.173123 46 H 6.055753 4.217260 2.780182 2.167488 1.092404 47 H 6.834433 4.708816 3.511356 2.171037 1.093014 48 H 5.861767 4.237485 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451889 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860785 6.241046 5.752083 10.290048 6.760424 27 C 4.869612 7.232943 6.550396 10.525417 7.367881 28 C 6.123987 8.525268 7.902974 11.860800 8.747648 29 C 6.573550 8.983442 8.548523 12.909435 9.544155 30 C 5.868153 8.211948 7.959614 12.727808 9.090936 31 C 4.526450 6.850055 6.606923 11.486453 7.762236 32 H 6.751974 7.919929 7.032500 8.868968 7.123452 33 H 5.723516 7.622183 7.212806 11.277797 8.073485 34 H 2.436184 4.184681 3.169493 7.100539 3.779848 35 H 2.118643 4.260395 4.329889 9.798372 5.699544 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826332 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887109 7.130766 6.272202 9.761667 6.903012 42 H 7.638111 10.050430 9.625274 13.927492 10.614806 43 H 6.513096 8.771910 8.660997 13.621295 9.867021 44 H 3.381927 5.137867 5.005719 9.878836 6.125903 45 H 2.550378 3.917347 3.530034 8.124283 4.475616 46 H 2.764064 4.794658 4.184800 8.566121 5.079877 47 H 2.689893 4.481077 4.392491 9.426405 5.577313 48 H 3.434239 5.704170 5.400072 10.234681 6.522220 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033778 9.075263 9.029453 7.920560 6.709407 27 C 8.700379 9.608579 9.363343 8.141113 7.055687 28 C 10.083191 10.991820 10.722645 9.478819 8.417627 29 C 10.843164 11.851456 11.708766 10.519762 9.377263 30 C 10.324448 11.432523 11.452554 10.358164 9.126904 31 C 8.970366 10.102096 10.183131 9.140832 7.877980 32 H 7.902001 8.349419 8.074910 7.306878 6.800032 33 H 9.095439 10.057641 10.110047 9.201432 8.145125 34 H 5.110578 6.003484 5.847820 4.729493 3.537610 35 H 6.800735 8.070154 8.398356 7.541224 6.166401 36 H 2.928706 4.249049 5.271934 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253194 9.046744 8.670203 7.395979 6.411860 42 H 11.920652 12.917992 12.746570 11.537083 10.416436 43 H 11.053946 12.214239 12.317445 11.269094 10.005226 44 H 7.092583 8.250099 8.560383 7.781453 6.545150 45 H 5.418984 6.519392 6.815972 6.094629 4.903533 46 H 6.435286 7.421493 7.300181 6.144102 4.914715 47 H 6.773057 7.928162 8.083016 7.119444 5.808720 48 H 7.826868 8.928786 8.928317 7.816189 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826806 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632363 5.619149 6.445098 7.211836 7.222894 33 H 3.133948 3.638439 4.047233 4.051556 3.593590 34 H 3.193907 3.608866 4.993668 5.875493 5.632472 35 H 2.760410 4.038207 4.995283 5.051049 4.097988 36 H 7.295013 8.309028 9.596138 10.023513 9.207197 37 H 8.337194 9.144821 10.514361 11.160478 10.517368 38 H 10.054507 10.633259 12.018608 12.848776 12.383761 39 H 8.143531 8.179326 9.463126 10.596754 10.577014 40 H 5.888140 6.118069 7.457755 8.466638 8.308288 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736123 3.983707 4.921154 4.976787 4.043468 45 H 3.459558 4.487000 5.711448 6.133490 5.428803 46 H 3.321165 3.652282 4.735102 5.441109 5.223925 47 H 4.005067 4.724222 5.637665 5.959447 5.405796 48 H 2.663180 3.187432 3.925586 4.235472 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483086 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432175 4.992600 4.943477 0.000000 35 H 2.826880 7.117658 4.779482 3.483022 0.000000 36 H 7.847480 8.722824 8.547665 5.226739 5.203740 37 H 9.140227 8.363609 9.278230 5.640300 6.814242 38 H 11.037454 9.107753 10.902354 7.027937 8.939603 39 H 9.436737 7.355988 9.471094 5.015987 8.079453 40 H 7.118476 6.432089 7.550296 2.749104 5.623589 41 H 3.368667 5.273183 4.193602 3.168542 4.519165 42 H 3.389583 7.994770 4.818577 6.929469 6.058253 43 H 2.135477 8.013882 4.107966 6.553552 4.569796 44 H 2.800638 5.152354 2.688985 3.638212 2.564080 45 H 4.101922 4.590907 3.792126 2.551069 3.022422 46 H 4.247331 7.394414 6.229627 2.649472 3.061933 47 H 4.426929 8.580168 6.823552 3.884174 2.514479 48 H 3.065670 7.872803 5.720521 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306854 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761550 4.298864 4.957516 2.473737 0.000000 41 H 8.207781 8.808582 10.093149 7.332189 5.429190 42 H 11.086558 12.243691 13.920559 11.572748 9.485725 43 H 9.717743 11.163464 13.134140 11.540353 9.228539 44 H 6.028965 7.106473 9.059769 8.294970 6.099186 45 H 4.822904 5.523273 7.340188 6.664984 4.587919 46 H 5.806159 6.871089 8.446834 6.371390 4.035793 47 H 5.371783 6.958758 8.857336 7.538844 5.152523 48 H 6.700823 8.106799 9.918424 8.081791 5.696708 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976512 4.522255 0.000000 45 H 4.562978 7.192360 6.079091 1.773114 0.000000 46 H 3.491176 6.396892 6.059440 4.762528 4.399947 47 H 4.892510 6.874091 5.986091 4.910841 4.820448 48 H 3.549988 5.132953 4.547080 4.414826 4.733941 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307194 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9915882164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000032 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3048 2476. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000152 -0.000000380 -0.000000325 2 9 -0.000000099 0.000000574 0.000000081 3 9 0.000000301 0.000001087 0.000000393 4 8 0.000000013 0.000000395 -0.000000175 5 7 -0.000000107 -0.000000048 0.000000561 6 7 -0.000000101 -0.000000086 0.000000644 7 7 -0.000000098 0.000000201 0.000000981 8 7 0.000000072 -0.000000347 -0.000000231 9 7 -0.000000282 -0.000001080 -0.000000450 10 6 -0.000000108 0.000000097 0.000000656 11 6 0.000000128 0.000000390 0.000000761 12 6 0.000000023 0.000000206 0.000000392 13 6 0.000000056 0.000000245 0.000000159 14 6 -0.000000037 0.000000076 -0.000000163 15 6 0.000000185 0.000000316 -0.000000331 16 6 -0.000000127 -0.000000085 -0.000000238 17 6 -0.000000126 -0.000000560 -0.000000461 18 6 -0.000000166 -0.000000342 -0.000000397 19 6 -0.000000545 -0.000000957 -0.000000684 20 6 -0.000000235 -0.000000599 -0.000000399 21 6 -0.000000301 -0.000000827 -0.000000397 22 6 -0.000000298 -0.000001012 -0.000000439 23 6 -0.000000196 -0.000000857 -0.000000382 24 6 -0.000000155 -0.000000611 -0.000000382 25 6 -0.000000125 -0.000000504 -0.000000432 26 6 0.000000389 0.000000393 0.000000343 27 6 0.000000266 0.000000609 0.000000206 28 6 0.000000368 0.000000931 0.000000134 29 6 0.000000306 0.000000962 0.000000518 30 6 0.000000321 0.000000820 0.000000307 31 6 0.000000249 0.000000678 -0.000000040 32 1 -0.000000155 -0.000000052 0.000000864 33 1 0.000000007 0.000000357 0.000000783 34 1 0.000000113 -0.000000091 -0.000000043 35 1 0.000000096 0.000000056 -0.000000039 36 1 -0.000000205 -0.000000710 -0.000000521 37 1 -0.000000320 -0.000000939 -0.000000434 38 1 -0.000000424 -0.000001159 -0.000000500 39 1 -0.000000150 -0.000000478 -0.000000435 40 1 -0.000000057 -0.000000240 -0.000000385 41 1 0.000000274 0.000000528 0.000000221 42 1 0.000000424 0.000001165 0.000000468 43 1 0.000000328 0.000000866 0.000000401 44 1 0.000000033 0.000000011 0.000000467 45 1 -0.000000063 -0.000000086 0.000000282 46 1 0.000000218 0.000000302 -0.000000419 47 1 0.000000204 0.000000261 -0.000000572 48 1 0.000000260 0.000000525 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001165 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000849 RMS 0.000000108 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 4.55D-13 DEPred=-1.34D-11 R=-3.38D-02 Trust test=-3.38D-02 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.43849672D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 -0.00000 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-1.07469 D48 -0.01481 0.00000 0.00000 0.00000 0.00000 -0.01481 D49 -3.13958 0.00000 0.00000 -0.00000 -0.00000 -3.13958 D50 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 D51 -1.05800 -0.00000 0.00000 -0.00000 -0.00000 -1.05800 D52 -2.11352 0.00000 0.00000 0.00000 0.00000 -2.11352 D53 1.04489 0.00000 0.00000 0.00000 0.00000 1.04489 D54 1.00530 -0.00000 0.00000 -0.00000 -0.00000 1.00530 D55 3.10089 -0.00000 0.00000 -0.00000 -0.00000 3.10089 D56 -1.09044 -0.00000 0.00000 -0.00000 -0.00000 -1.09044 D57 -1.13255 0.00000 0.00000 -0.00000 -0.00000 -1.13255 D58 0.96304 0.00000 0.00000 0.00000 0.00000 0.96304 D59 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D60 3.08475 0.00000 0.00000 0.00000 0.00000 3.08475 D61 -1.10285 0.00000 0.00000 0.00000 0.00000 -1.10285 D62 0.98900 0.00000 0.00000 0.00000 0.00000 0.98900 D63 2.36157 0.00000 0.00000 0.00001 0.00001 2.36158 D64 -0.80685 0.00000 0.00000 0.00001 0.00001 -0.80684 D65 -1.77326 -0.00000 0.00000 0.00001 0.00001 -1.77325 D66 1.34150 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0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.517374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963380 7.974675 6.690756 2 9 0 -2.005711 10.809897 2.800686 3 9 0 2.376885 9.376346 -0.045199 4 8 0 1.082198 8.429148 4.468242 5 7 0 1.113727 11.197456 5.094420 6 7 0 2.110740 10.925686 5.960563 7 7 0 2.709670 12.600564 4.564306 8 7 0 -0.487489 7.381423 6.489828 9 7 0 3.762034 4.214193 11.976212 10 6 0 3.041279 11.791799 5.602515 11 6 0 1.488454 12.192837 4.270750 12 6 0 -0.111222 10.433386 5.111903 13 6 0 -0.056030 9.193824 4.178894 14 6 0 -1.351091 8.339116 4.375553 15 6 0 -1.359644 7.114140 3.454084 16 6 0 -1.472877 7.892044 5.805469 17 6 0 -2.183152 7.278328 8.048175 18 6 0 -0.863343 7.033932 7.768624 19 6 0 2.979143 4.695390 11.264643 20 6 0 0.124097 6.441114 8.680364 21 6 0 -0.114188 6.366103 10.060062 22 6 0 0.815958 5.792552 10.910349 23 6 0 2.015212 5.286104 10.390445 24 6 0 2.268735 5.363321 9.014989 25 6 0 1.329040 5.936206 8.173046 26 6 0 0.063083 9.648905 2.729767 27 6 0 1.179770 9.297354 1.971193 28 6 0 1.290971 9.730395 0.659128 29 6 0 0.322980 10.513912 0.051139 30 6 0 -0.795753 10.871935 0.795773 31 6 0 -0.904811 10.438433 2.106546 32 1 0 3.992255 11.844968 6.115356 33 1 0 0.847732 12.585391 3.493347 34 1 0 0.913495 7.994704 5.326197 35 1 0 -2.211904 8.970712 4.138447 36 1 0 -2.733207 7.070658 8.954769 37 1 0 -1.027594 6.775001 10.479587 38 1 0 0.624873 5.741276 11.976803 39 1 0 3.197444 4.972047 8.613623 40 1 0 1.520212 5.990317 7.107172 41 1 0 1.956268 8.687221 2.415420 42 1 0 0.444793 10.833885 -0.977519 43 1 0 -1.585653 11.482769 0.372742 44 1 0 -0.939444 11.086303 4.831015 45 1 0 -0.257520 10.108577 6.143632 46 1 0 -0.475122 6.499508 3.636281 47 1 0 -2.250850 6.507579 3.634400 48 1 0 -1.360423 7.421576 2.405467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907980 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638191 4.240742 4.790047 0.000000 5 N 5.436673 3.891312 5.597115 2.838419 0.000000 6 N 5.915095 5.190703 6.208097 3.085065 1.348369 7 N 7.622607 5.343375 5.635057 4.478683 2.190152 8 N 2.553891 5.260152 7.408842 2.765584 4.367283 9 N 9.343900 12.687020 13.156017 9.017592 10.155715 10 C 7.197960 5.855466 6.178391 4.053640 2.080111 11 C 6.593038 4.035196 5.229661 3.790700 1.345227 12 C 4.083240 3.012071 5.822689 2.419819 1.443817 13 C 4.030938 2.883124 4.878048 1.401433 2.494205 14 C 2.844725 3.002248 5.875091 2.436718 3.842161 15 C 3.713292 3.808274 5.596803 2.953025 5.047944 16 C 1.735557 4.222144 7.159199 2.933439 4.256977 17 C 1.713547 6.327686 9.523567 4.980243 5.912161 18 C 2.541054 6.343763 8.777347 4.077289 5.328706 19 C 8.184603 11.570416 12.255064 7.983133 9.155779 20 C 3.980310 7.628431 9.477663 4.755230 6.038307 21 C 4.696554 8.719158 10.834358 6.079140 7.036146 22 C 6.070422 9.944959 11.632029 6.965864 7.945230 23 C 6.760362 10.211981 11.214435 6.769175 7.987781 24 C 6.292555 9.303420 9.909746 5.610710 7.123344 25 C 4.977691 7.983463 8.970624 4.472277 6.099594 26 C 5.258513 2.373360 3.623314 2.355567 3.015534 27 C 6.417901 3.622586 2.346308 2.645478 3.656404 28 C 7.587001 4.076727 1.341878 4.030655 4.674986 29 C 7.831501 3.615303 2.349865 4.943021 5.150456 30 C 6.916903 2.342546 3.606890 4.793844 4.714917 31 C 5.596677 1.353438 4.065411 3.682803 3.684834 32 H 7.980672 6.930657 6.830517 4.780088 3.122100 33 H 6.782825 3.431369 5.015734 4.275483 2.135545 34 H 4.110059 4.777581 5.736057 0.976366 3.217365 35 H 2.840966 2.283576 6.222894 3.354574 4.114862 36 H 2.448669 7.237672 10.603238 6.044149 6.836055 37 H 4.420603 8.729412 11.363477 6.582074 7.289951 38 H 6.768008 10.807961 12.681160 7.988260 8.796367 39 H 7.118212 9.743898 9.749173 5.797413 7.448650 40 H 4.920740 7.362493 7.959616 3.619904 5.597383 41 H 6.556612 4.511259 2.589683 2.246036 3.766722 42 H 8.865278 4.503373 2.593572 5.987099 6.119485 43 H 7.356777 2.554235 4.507039 5.763259 5.446311 44 H 4.151769 2.309883 6.139988 3.358440 2.072981 45 H 3.489207 3.837096 6.765935 2.724382 2.041279 46 H 4.206823 4.649771 5.473886 2.615514 5.169267 47 H 3.464301 4.389204 6.571545 3.936614 5.953737 48 H 4.608589 3.471788 4.877946 3.352110 5.254441 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416299 0.000000 9 N 9.162911 11.241665 7.628250 0.000000 10 C 1.320702 1.357182 5.717599 9.927921 0.000000 11 C 2.201903 1.320524 5.654941 11.322635 2.084632 12 C 2.428929 3.599160 3.369678 10.039881 3.467600 13 C 3.296753 4.404942 2.968395 10.008621 4.285965 14 C 4.602920 5.889426 2.476519 10.046345 5.720085 15 C 5.731831 6.920459 3.169832 10.357023 6.772324 16 C 4.697802 6.419061 1.303868 8.888698 5.968826 17 C 6.008232 8.025163 2.305287 7.756521 7.324435 18 C 5.221111 7.349930 1.377438 6.859215 6.524983 19 C 8.228242 10.366239 6.483145 1.162239 9.078688 20 C 5.608516 7.846397 2.461029 5.390396 6.827367 21 C 6.522729 8.777586 3.730523 4.829849 7.698368 22 C 7.247475 9.497759 4.874884 3.508082 8.313610 23 C 7.172020 9.376966 5.086127 2.591339 8.142552 24 C 6.347785 8.507684 4.248051 3.509883 7.318957 25 C 5.513715 7.703429 2.867342 4.832066 6.620224 26 C 4.032507 4.368323 4.425230 11.345266 4.659863 27 C 4.408315 4.469454 5.183494 11.515512 4.782674 28 C 5.495995 5.049850 6.532813 12.830083 5.634717 29 C 6.187645 5.515350 7.205975 13.918367 6.311888 30 C 5.926690 5.429363 6.685878 13.787718 6.218821 31 C 4.917765 4.876461 5.360282 12.567056 5.442888 32 H 2.099795 2.149816 6.334948 9.624518 1.081753 33 H 3.230629 2.148021 6.151666 12.269030 3.144841 34 H 3.229005 5.002067 1.921693 8.162667 4.361393 35 H 5.082054 6.130177 3.320909 10.942713 6.139866 36 H 6.876796 8.915208 3.348993 7.712112 8.177497 37 H 6.891945 9.104662 4.071565 5.633663 8.093813 38 H 8.079669 10.312193 5.833895 3.489092 9.114790 39 H 6.607986 8.650385 4.888182 3.492865 7.456553 40 H 5.101108 7.181667 2.519356 5.646940 6.183432 41 H 4.195549 4.527646 4.927257 10.708759 4.579654 42 H 7.135880 6.242006 8.279487 14.920574 7.138360 43 H 6.722902 6.104791 7.446190 14.699336 6.989601 44 H 3.256578 3.959817 4.084368 10.971947 4.115713 45 H 2.511939 4.184314 2.758642 9.215181 3.742742 46 H 5.628501 6.944567 2.986747 9.629673 6.651278 47 H 6.629794 7.911760 3.467927 10.535665 7.733246 48 H 6.080005 6.931678 4.176797 11.319276 6.978176 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552439 0.000000 14 C 4.788023 2.542725 1.564092 0.000000 15 C 5.879777 3.914628 2.559266 1.532888 0.000000 16 C 5.442579 2.965393 2.519490 1.503118 2.479308 17 C 7.204306 4.782152 4.813014 3.912257 4.670203 18 C 6.661860 4.379514 4.266503 3.668016 4.343732 19 C 10.360907 8.962765 8.925022 8.915561 9.256363 20 C 7.374855 5.359807 5.279497 4.930516 5.474345 21 C 8.368717 6.405238 6.525912 6.142992 6.763850 22 C 9.246630 7.484583 7.592200 7.340616 7.878815 23 C 9.242895 7.673281 7.625201 7.538687 7.927450 24 C 8.352181 6.826700 6.592806 6.594153 6.866889 25 C 7.375552 5.627573 5.337016 5.232402 5.557441 26 C 3.298167 2.514033 1.523567 2.534570 2.995634 27 C 3.710400 3.580682 2.532166 3.620003 3.662515 28 C 4.375664 4.720968 3.806714 4.767385 4.656428 29 C 4.688523 5.079995 4.350247 5.121798 5.096049 30 C 4.363239 4.392025 3.848215 4.420226 4.637415 31 C 3.672797 3.108372 2.562051 3.123249 3.615751 32 H 3.129313 4.453988 5.212203 6.623387 7.622724 33 H 1.081194 2.858398 3.576239 4.862506 5.899885 34 H 4.366792 2.653891 1.922023 2.480059 3.073656 35 H 4.908385 2.738594 2.167765 1.093678 2.154428 36 H 8.123988 5.740241 5.872315 4.948580 5.669753 37 H 8.615863 6.560149 6.818605 6.309544 7.041518 38 H 10.087203 8.347730 8.555180 8.272377 8.857754 39 H 8.597732 7.282550 6.933636 7.070188 7.209469 40 H 6.820378 5.136491 4.617554 4.606841 4.785561 41 H 3.993801 3.820291 2.723202 3.860301 3.814273 42 H 5.520898 6.127855 5.434079 6.172880 6.060660 43 H 5.014858 5.072948 4.697426 5.095103 5.350764 44 H 2.726354 1.091399 2.187958 2.814948 4.224996 45 H 3.301553 1.091499 2.176595 2.730017 4.173128 46 H 6.055756 4.217259 2.780180 2.167488 1.092404 47 H 6.834435 4.708820 3.511356 2.171037 1.093014 48 H 5.861767 4.237487 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716314 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860787 6.241047 5.752081 10.290035 6.760418 27 C 4.869610 7.232940 6.550389 10.525399 7.367871 28 C 6.123987 8.525267 7.902969 11.860782 8.747639 29 C 6.573554 8.983446 8.548521 12.909419 9.544149 30 C 5.868160 8.211957 7.959617 12.727796 9.090934 31 C 4.526458 6.850064 6.606926 11.486443 7.762235 32 H 6.751985 7.919952 7.032510 8.868935 7.123451 33 H 5.723516 7.622181 7.212799 11.277769 8.073471 34 H 2.436188 4.184684 3.169493 7.100529 3.779844 35 H 2.118643 4.260395 4.329887 9.798368 5.699542 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826328 2.738689 2.728249 4.582033 2.162193 38 H 6.863798 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777510 4.032290 2.684770 4.592372 2.151113 41 H 4.887103 7.130758 6.272190 9.761646 6.902997 42 H 7.638115 10.050434 9.625273 13.927475 10.614800 43 H 6.513106 8.771922 8.661003 13.621284 9.867022 44 H 3.381923 5.137860 5.005702 9.878799 6.125879 45 H 2.550385 3.917353 3.530023 8.124243 4.475592 46 H 2.764064 4.794657 4.184804 8.566137 5.079887 47 H 2.689894 4.481077 4.392498 9.426424 5.577325 48 H 3.434239 5.704170 5.400075 10.234692 6.522226 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033769 9.075252 9.029442 7.920552 6.709401 27 C 8.700366 9.608564 9.363327 8.141101 7.055677 28 C 10.083179 10.991805 10.722629 9.478806 8.417617 29 C 10.843154 11.851444 11.708753 10.519751 9.377256 30 C 10.324443 11.432515 11.452544 10.358157 9.126901 31 C 8.970361 10.102089 10.183124 9.140828 7.877979 32 H 7.901996 8.349404 8.074886 7.306855 6.800020 33 H 9.095415 10.057613 10.110023 9.201417 8.145115 34 H 5.110572 6.003477 5.847812 4.729485 3.537604 35 H 6.800730 8.070149 8.398353 7.541223 6.166401 36 H 2.928708 4.249050 5.271934 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253177 9.046725 8.670185 7.395962 6.411845 42 H 11.920643 12.917979 12.746556 11.537072 10.416429 43 H 11.053943 12.214232 12.317438 11.269090 10.005226 44 H 7.092550 8.250063 8.560349 7.781425 6.545128 45 H 5.418955 6.519357 6.815936 6.094596 4.903506 46 H 6.435296 7.421505 7.300195 6.144117 4.914727 47 H 6.773070 7.928179 8.083034 7.119460 5.808734 48 H 7.826874 8.928794 8.928327 7.816199 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390763 0.000000 31 C 1.395915 2.380306 2.723563 2.395385 1.384899 32 H 5.632344 5.619118 6.445058 7.211798 7.222865 33 H 3.133956 3.638459 4.047253 4.051566 3.593589 34 H 3.193905 3.608858 4.993661 5.875489 5.632472 35 H 2.760415 4.038209 4.995288 5.051058 4.098000 36 H 7.295015 8.309025 9.596138 10.023518 9.207207 37 H 8.337182 9.144807 10.514348 11.160468 10.517361 38 H 10.054494 10.633242 12.018591 12.848762 12.383751 39 H 8.143524 8.179313 9.463113 10.596743 10.577007 40 H 5.888137 6.118061 7.457748 8.466634 8.308288 41 H 2.146578 1.082843 2.148347 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411299 3.870226 3.380502 2.164484 1.084442 44 H 2.736132 3.983715 4.921166 4.976803 4.043486 45 H 3.459560 4.486996 5.711447 6.133494 5.428813 46 H 3.321164 3.652277 4.735098 5.441108 5.223927 47 H 4.005069 4.724220 5.637666 5.959452 5.405804 48 H 2.663181 3.187431 3.925587 4.235475 3.849019 31 32 33 34 35 31 C 0.000000 32 H 6.483067 0.000000 33 H 3.099041 4.160671 0.000000 34 H 4.432178 4.992601 4.943488 0.000000 35 H 2.826891 7.117661 4.779480 3.483025 0.000000 36 H 7.847489 8.722852 8.547663 5.226741 5.203741 37 H 9.140220 8.363609 9.278202 5.640295 6.814235 38 H 11.037445 9.107737 10.902321 7.027930 8.939597 39 H 9.436732 7.355957 9.471081 5.015979 8.079453 40 H 7.118478 6.432079 7.550296 2.749099 5.623591 41 H 3.368667 5.273152 4.193627 3.168530 4.519164 42 H 3.389583 7.994726 4.818586 6.929463 6.058263 43 H 2.135477 8.013855 4.107957 6.553553 4.569809 44 H 2.800654 5.152355 2.688981 3.638211 2.564084 45 H 4.101933 4.590909 3.792124 2.551065 3.022436 46 H 4.247334 7.394404 6.229634 2.649468 3.061933 47 H 4.426936 8.580165 6.823555 3.884173 2.514479 48 H 3.065675 7.872791 5.720526 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306860 0.000000 38 H 4.709209 2.457822 0.000000 39 H 6.300251 4.958166 4.303582 0.000000 40 H 4.761547 4.298864 4.957516 2.473737 0.000000 41 H 8.207773 8.808565 10.093129 7.332173 5.429178 42 H 11.086563 12.243682 13.920544 11.572736 9.485721 43 H 9.717757 11.163460 13.134132 11.540348 9.228542 44 H 6.028958 7.106438 9.059729 8.294944 6.099170 45 H 4.822911 5.523246 7.340151 6.664951 4.587898 46 H 5.806158 6.871096 8.446847 6.371406 4.035804 47 H 5.371783 6.958769 8.857353 7.538861 5.152535 48 H 6.700823 8.106803 9.918431 8.081803 5.696717 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469434 5.976528 4.522275 0.000000 45 H 4.562968 7.192364 6.079105 1.773114 0.000000 46 H 3.491166 6.396890 6.059444 4.762528 4.399947 47 H 4.892504 6.874096 5.986102 4.910844 4.820456 48 H 3.549985 5.132957 4.547086 4.414831 4.733946 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307191 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9921037909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000031 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 948. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3479 3351. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 625. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2416 590. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 0.000000000 -0.000000247 -0.000000374 2 9 0.000000400 0.000000245 0.000000426 3 9 0.000000496 0.000001031 0.000000224 4 8 0.000000155 -0.000000031 0.000000297 5 7 -0.000000019 0.000000224 0.000000514 6 7 -0.000000073 0.000000002 0.000000532 7 7 -0.000000018 0.000000232 0.000000886 8 7 -0.000000174 -0.000000071 -0.000000309 9 7 -0.000000450 -0.000001115 -0.000000582 10 6 -0.000000095 0.000000020 0.000000922 11 6 -0.000000122 0.000000140 0.000000747 12 6 -0.000000087 -0.000000144 0.000000220 13 6 0.000000088 0.000000190 0.000000025 14 6 0.000000235 0.000000256 -0.000000163 15 6 0.000000198 0.000000322 -0.000000443 16 6 0.000000130 -0.000000158 -0.000000281 17 6 -0.000000203 -0.000000533 -0.000000380 18 6 -0.000000112 -0.000000564 -0.000000321 19 6 -0.000000202 -0.000000952 -0.000000381 20 6 -0.000000141 -0.000000579 -0.000000389 21 6 -0.000000277 -0.000000881 -0.000000433 22 6 -0.000000332 -0.000000963 -0.000000504 23 6 -0.000000328 -0.000000876 -0.000000504 24 6 -0.000000217 -0.000000582 -0.000000420 25 6 -0.000000117 -0.000000437 -0.000000364 26 6 -0.000000072 0.000000605 0.000000016 27 6 0.000000241 0.000000706 0.000000189 28 6 0.000000292 0.000000869 0.000000464 29 6 0.000000414 0.000001011 0.000000191 30 6 0.000000262 0.000000813 0.000000373 31 6 0.000000139 0.000000469 0.000000575 32 1 -0.000000136 0.000000016 0.000000905 33 1 0.000000060 0.000000387 0.000000774 34 1 -0.000000062 0.000000193 -0.000000077 35 1 0.000000076 0.000000301 -0.000000199 36 1 -0.000000244 -0.000000734 -0.000000472 37 1 -0.000000350 -0.000000964 -0.000000413 38 1 -0.000000420 -0.000001194 -0.000000480 39 1 -0.000000144 -0.000000503 -0.000000431 40 1 -0.000000057 -0.000000290 -0.000000363 41 1 0.000000170 0.000000682 0.000000079 42 1 0.000000426 0.000001188 0.000000385 43 1 0.000000275 0.000000881 0.000000388 44 1 -0.000000099 0.000000163 0.000000248 45 1 -0.000000133 -0.000000197 0.000000208 46 1 0.000000173 0.000000318 -0.000000441 47 1 0.000000185 0.000000260 -0.000000554 48 1 0.000000269 0.000000494 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001194 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000956 RMS 0.000000121 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= 1.14D-11 DEPred=-1.52D-11 R=-7.49D-01 Trust test=-7.49D-01 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.76647349D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06245 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87116 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 -0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 -0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11769 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 -0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 -0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00001 -0.00001 -1.57247 D15 2.56493 -0.00000 0.00000 -0.00001 -0.00001 2.56492 D16 0.52385 -0.00000 0.00000 -0.00001 -0.00001 0.52384 D17 1.52624 -0.00000 0.00000 -0.00001 -0.00001 1.52623 D18 -0.61956 -0.00000 0.00000 -0.00001 -0.00001 -0.61956 D19 -2.66063 -0.00000 0.00000 -0.00001 -0.00001 -2.66064 D20 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01334 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D30 0.91530 0.00000 0.00000 -0.00001 -0.00001 0.91529 D31 3.03275 0.00000 0.00000 -0.00001 -0.00001 3.03274 D32 -1.13710 -0.00000 0.00000 -0.00001 -0.00001 -1.13712 D33 3.04567 0.00000 0.00000 -0.00001 -0.00001 3.04566 D34 -1.12007 0.00000 0.00000 -0.00001 -0.00001 -1.12008 D35 0.99326 -0.00000 0.00000 -0.00001 -0.00001 0.99325 D36 -1.14882 0.00000 0.00000 -0.00001 -0.00001 -1.14883 D37 0.96862 0.00000 0.00000 -0.00001 -0.00001 0.96861 D38 3.08196 -0.00000 0.00000 -0.00001 -0.00001 3.08194 D39 -1.04907 -0.00000 0.00000 -0.00000 -0.00000 -1.04907 D40 1.07927 -0.00000 0.00000 -0.00000 -0.00000 1.07927 D41 -3.13973 -0.00000 0.00000 -0.00000 -0.00000 -3.13973 D42 3.12178 -0.00000 0.00000 -0.00000 -0.00000 3.12177 D43 -1.03307 -0.00000 0.00000 -0.00000 -0.00000 -1.03307 D44 1.03112 -0.00000 0.00000 -0.00000 -0.00000 1.03111 D45 1.01597 0.00000 0.00000 0.00000 0.00000 1.01597 D46 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13887 D47 -1.07469 0.00000 0.00000 0.00000 0.00000 -1.07469 D48 -0.01481 -0.00000 0.00000 -0.00000 -0.00000 -0.01481 D49 -3.13958 -0.00000 0.00000 0.00000 0.00000 -3.13958 D50 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 D51 -1.05800 0.00000 0.00000 0.00000 0.00000 -1.05799 D52 -2.11352 -0.00000 0.00000 -0.00000 -0.00000 -2.11352 D53 1.04489 -0.00000 0.00000 -0.00000 -0.00000 1.04489 D54 1.00530 0.00000 0.00000 0.00000 0.00000 1.00530 D55 3.10089 0.00000 0.00000 0.00000 0.00000 3.10089 D56 -1.09044 0.00000 0.00000 0.00000 0.00000 -1.09044 D57 -1.13255 -0.00000 0.00000 0.00000 0.00000 -1.13255 D58 0.96304 -0.00000 0.00000 0.00000 0.00000 0.96304 D59 3.05489 -0.00000 0.00000 0.00000 0.00000 3.05489 D60 3.08475 -0.00000 0.00000 -0.00000 -0.00000 3.08475 D61 -1.10285 -0.00000 0.00000 -0.00000 -0.00000 -1.10285 D62 0.98900 -0.00000 0.00000 -0.00000 -0.00000 0.98900 D63 2.36158 -0.00000 0.00000 -0.00001 -0.00001 2.36157 D64 -0.80684 -0.00000 0.00000 -0.00001 -0.00001 -0.80685 D65 -1.77325 0.00000 0.00000 -0.00001 -0.00001 -1.77326 D66 1.34151 -0.00000 0.00000 -0.00001 -0.00001 1.34150 D67 0.30086 -0.00000 0.00000 -0.00001 -0.00001 0.30085 D68 -2.86757 -0.00000 0.00000 -0.00001 -0.00001 -2.86758 D69 -0.01272 0.00000 0.00000 0.00000 0.00000 -0.01272 D70 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D71 3.10374 0.00000 0.00000 0.00000 0.00000 3.10374 D72 -0.02226 0.00000 0.00000 0.00000 0.00000 -0.02226 D73 2.87516 0.00000 0.00000 0.00001 0.00001 2.87518 D74 -0.26815 0.00000 0.00000 0.00001 0.00001 -0.26814 D75 -0.28282 0.00000 0.00000 0.00001 0.00001 -0.28281 D76 2.85706 -0.00000 0.00000 0.00001 0.00001 2.85707 D77 3.12930 -0.00000 0.00000 -0.00000 -0.00000 3.12930 D78 -0.03126 -0.00000 0.00000 -0.00000 -0.00000 -0.03126 D79 -0.01059 -0.00000 0.00000 0.00000 0.00000 -0.01059 D80 3.11204 0.00000 0.00000 0.00000 0.00000 3.11204 D81 -3.13241 0.00000 0.00000 0.00000 0.00000 -3.13240 D82 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D83 0.00751 0.00000 0.00000 -0.00000 -0.00000 0.00751 D84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D85 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.786793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963366 7.974702 6.690764 2 9 0 -2.005712 10.809881 2.800688 3 9 0 2.376878 9.376347 -0.045213 4 8 0 1.082209 8.429160 4.468248 5 7 0 1.113724 11.197469 5.094415 6 7 0 2.110724 10.925713 5.960578 7 7 0 2.709672 12.600573 4.564307 8 7 0 -0.487480 7.381429 6.489833 9 7 0 3.762016 4.214147 11.976208 10 6 0 3.041266 11.791824 5.602533 11 6 0 1.488462 12.192840 4.270738 12 6 0 -0.111224 10.433397 5.111890 13 6 0 -0.056022 9.193829 4.178891 14 6 0 -1.351080 8.339119 4.375555 15 6 0 -1.359631 7.114138 3.454093 16 6 0 -1.472866 7.892056 5.805473 17 6 0 -2.183141 7.278351 8.048183 18 6 0 -0.863335 7.033943 7.768630 19 6 0 2.979131 4.695356 11.264642 20 6 0 0.124101 6.441115 8.680368 21 6 0 -0.114189 6.366095 10.060065 22 6 0 0.815953 5.792533 10.910350 23 6 0 2.015206 5.286082 10.390445 24 6 0 2.268732 5.363309 9.014991 25 6 0 1.329042 5.936205 8.173050 26 6 0 0.063086 9.648902 2.729762 27 6 0 1.179772 9.297356 1.971185 28 6 0 1.290964 9.730392 0.659118 29 6 0 0.322965 10.513900 0.051129 30 6 0 -0.795766 10.871919 0.795767 31 6 0 -0.904816 10.438421 2.106543 32 1 0 3.992234 11.845002 6.115389 33 1 0 0.847752 12.585382 3.493319 34 1 0 0.913503 7.994721 5.326205 35 1 0 -2.211894 8.970713 4.138445 36 1 0 -2.733197 7.070688 8.954778 37 1 0 -1.027594 6.774992 10.479591 38 1 0 0.624865 5.741249 11.976803 39 1 0 3.197440 4.972032 8.613624 40 1 0 1.520217 5.990322 7.107176 41 1 0 1.956277 8.687230 2.415411 42 1 0 0.444771 10.833869 -0.977530 43 1 0 -1.585672 11.482746 0.372737 44 1 0 -0.939445 11.086312 4.830988 45 1 0 -0.257533 10.108595 6.143620 46 1 0 -0.475108 6.499508 3.636293 47 1 0 -2.250837 6.507577 3.634412 48 1 0 -1.360410 7.421567 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907955 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638187 4.240736 4.790059 0.000000 5 N 5.436655 3.891309 5.597126 2.838417 0.000000 6 N 5.915067 5.190700 6.208132 3.085072 1.348369 7 N 7.622589 5.343387 5.635075 4.478677 2.190152 8 N 2.553890 5.260142 7.408851 2.765587 4.367288 9 N 9.343900 12.687024 13.156044 9.017603 10.155753 10 C 7.197935 5.855471 6.178429 4.053642 2.080111 11 C 6.593025 4.035205 5.229660 3.790691 1.345227 12 C 4.083226 3.012056 5.822690 2.419819 1.443817 13 C 4.030933 2.883116 4.878050 1.401434 2.494206 14 C 2.844724 3.002234 5.875092 2.436718 3.842158 15 C 3.713297 3.808265 5.596806 2.953028 5.047944 16 C 1.735557 4.222128 7.159202 2.933438 4.256972 17 C 1.713547 6.327668 9.523572 4.980242 5.912152 18 C 2.541054 6.343752 8.777356 4.077290 5.328709 19 C 8.184604 11.570418 12.255089 7.983143 9.155813 20 C 3.980310 7.628424 9.477677 4.755234 6.038321 21 C 4.696554 8.719155 10.834375 6.079147 7.036166 22 C 6.070422 9.944958 11.632049 6.965872 7.945256 23 C 6.760362 10.211981 11.214457 6.769183 7.987810 24 C 6.292555 9.303417 9.909766 5.610717 7.123368 25 C 4.977691 7.983457 8.970640 4.472282 6.099611 26 C 5.258506 2.373358 3.623314 2.355571 3.015540 27 C 6.417899 3.622585 2.346308 2.645488 3.656413 28 C 7.586997 4.076726 1.341879 4.030664 4.674996 29 C 7.831491 3.615304 2.349865 4.943029 5.150466 30 C 6.916888 2.342547 3.606890 4.793848 4.714924 31 C 5.596661 1.353438 4.065411 3.682804 3.684839 32 H 7.980642 6.930662 6.830568 4.780094 3.122100 33 H 6.782819 3.431384 5.015709 4.275469 2.135545 34 H 4.110053 4.777570 5.736069 0.976365 3.217361 35 H 2.840965 2.283559 6.222889 3.354573 4.114857 36 H 2.448669 7.237652 10.603243 6.044147 6.836045 37 H 4.420604 8.729410 11.363494 6.582081 7.289970 38 H 6.768008 10.807963 12.681182 7.988269 8.796396 39 H 7.118212 9.743895 9.749193 5.797420 7.448676 40 H 4.920740 7.362484 7.959630 3.619907 5.597395 41 H 6.556617 4.511257 2.589683 2.246049 3.766731 42 H 8.865267 4.503375 2.593573 5.987107 6.119496 43 H 7.356757 2.554237 4.507039 5.763262 5.446317 44 H 4.151763 2.309861 6.139976 3.358440 2.072981 45 H 3.489183 3.837072 6.765941 2.724387 2.041280 46 H 4.206829 4.649763 5.473894 2.615519 5.169269 47 H 3.464309 4.389191 6.571547 3.936617 5.953735 48 H 4.608593 3.471783 4.877946 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162952 11.241701 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927960 0.000000 11 C 2.201903 1.320524 5.654945 11.322670 2.084633 12 C 2.428930 3.599160 3.369689 10.039917 3.467600 13 C 3.296759 4.404942 2.968400 10.008636 4.285969 14 C 4.602918 5.889425 2.476519 10.046347 5.720083 15 C 5.731835 6.920461 3.169828 10.357010 6.772329 16 C 4.697792 6.419054 1.303868 8.888699 5.968816 17 C 6.008212 8.025151 2.305287 7.756521 7.324416 18 C 5.221106 7.349928 1.377439 6.859216 6.524976 19 C 8.228278 10.366269 6.483146 1.162239 9.078721 20 C 5.608524 7.846404 2.461030 5.390397 6.827372 21 C 6.522741 8.777600 3.730524 4.829850 7.698378 22 C 7.247497 9.497781 4.874885 3.508082 8.313629 23 C 7.172049 9.376990 5.086128 2.591339 8.142578 24 C 6.347814 8.507702 4.248051 3.509883 7.318980 25 C 5.513733 7.703439 2.867341 4.832066 6.620237 26 C 4.032522 4.368333 4.425233 11.345282 4.659880 27 C 4.408341 4.469465 5.183501 11.515533 4.782700 28 C 5.496024 5.049869 6.532819 12.830105 5.634751 29 C 6.187670 5.515374 7.205977 13.918387 6.311921 30 C 5.926706 5.429387 6.685876 13.787733 6.218846 31 C 4.917776 4.876477 5.360280 12.567068 5.442904 32 H 2.099795 2.149816 6.334945 9.624560 1.081753 33 H 3.230629 2.148021 6.151671 12.269064 3.144841 34 H 3.229006 5.002058 1.921695 8.162678 4.361390 35 H 5.082048 6.130175 3.320911 10.942717 6.139862 36 H 6.876774 8.915194 3.348994 7.712112 8.177474 37 H 6.891952 9.104677 4.071568 5.633662 8.093819 38 H 8.079691 10.312218 5.833897 3.489092 9.114810 39 H 6.608019 8.650406 4.888181 3.492866 7.456582 40 H 5.101125 7.181672 2.519354 5.646940 6.183443 41 H 4.195577 4.527650 4.927269 10.708782 4.579678 42 H 7.135908 6.242034 8.279489 14.920596 7.138396 43 H 6.722916 6.104816 7.446186 14.699349 6.989625 44 H 3.256577 3.959818 4.084384 10.971990 4.115712 45 H 2.511937 4.184315 2.758654 9.215226 3.742741 46 H 5.628509 6.944568 2.986741 9.629656 6.651285 47 H 6.629795 7.911760 3.467920 10.535644 7.733247 48 H 6.080014 6.931683 4.176793 11.319264 6.978186 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788021 2.542721 1.564091 0.000000 15 C 5.879775 3.914626 2.559266 1.532888 0.000000 16 C 5.442575 2.965391 2.519490 1.503118 2.479308 17 C 7.204301 4.782151 4.813014 3.912257 4.670203 18 C 6.661863 4.379524 4.266508 3.668016 4.343728 19 C 10.360938 8.962799 8.925036 8.915562 9.256351 20 C 7.374867 5.359826 5.279505 4.930517 5.474337 21 C 8.368737 6.405263 6.525923 6.142995 6.763843 22 C 9.246656 7.484612 7.592213 7.340619 7.878805 23 C 9.242920 7.673311 7.625213 7.538689 7.927439 24 C 8.352200 6.826726 6.592816 6.594153 6.866877 25 C 7.375563 5.627594 5.337024 5.232401 5.557431 26 C 3.298169 2.514031 1.523566 2.534567 2.995632 27 C 3.710398 3.580683 2.532168 3.620004 3.662517 28 C 4.375666 4.720967 3.806715 4.767383 4.656429 29 C 4.688531 5.079991 4.350246 5.121793 5.096046 30 C 4.363250 4.392017 3.848212 4.420218 4.637409 31 C 3.672806 3.108364 2.562048 3.123241 3.615745 32 H 3.129314 4.453988 5.212209 6.623386 7.622731 33 H 1.081194 2.858399 3.576234 4.862504 5.899880 34 H 4.366782 2.653891 1.922022 2.480057 3.073657 35 H 4.908384 2.738586 2.167763 1.093678 2.154428 36 H 8.123981 5.740239 5.872315 4.948580 5.669753 37 H 8.615885 6.560174 6.818617 6.309548 7.041512 38 H 10.087233 8.347761 8.555194 8.272380 8.857745 39 H 8.597751 7.282576 6.933645 7.070186 7.209457 40 H 6.820383 5.136506 4.617558 4.606838 4.785552 41 H 3.993793 3.820296 2.723207 3.860305 3.814279 42 H 5.520907 6.127850 5.434079 6.172874 6.060656 43 H 5.014872 5.072938 4.697423 5.095093 5.350756 44 H 2.726356 1.091399 2.187957 2.814947 4.224993 45 H 3.301554 1.091499 2.176594 2.730008 4.173122 46 H 6.055754 4.217260 2.780182 2.167488 1.092404 47 H 6.834433 4.708816 3.511356 2.171037 1.093014 48 H 5.861768 4.237484 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860785 6.241046 5.752083 10.290049 6.760424 27 C 4.869613 7.232944 6.550397 10.525418 7.367883 28 C 6.123987 8.525268 7.902975 11.860802 8.747649 29 C 6.573550 8.983442 8.548523 12.909436 9.544155 30 C 5.868152 8.211947 7.959614 12.727809 9.090936 31 C 4.526450 6.850054 6.606923 11.486453 7.762236 32 H 6.751974 7.919927 7.032499 8.868969 7.123452 33 H 5.723516 7.622183 7.212807 11.277798 8.073485 34 H 2.436184 4.184681 3.169493 7.100539 3.779849 35 H 2.118643 4.260395 4.329889 9.798372 5.699544 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826332 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887110 7.130767 6.272203 9.761669 6.903013 42 H 7.638111 10.050429 9.625274 13.927494 10.614807 43 H 6.513095 8.771908 8.660996 13.621295 9.867021 44 H 3.381927 5.137868 5.005719 9.878838 6.125905 45 H 2.550377 3.917347 3.530034 8.124285 4.475617 46 H 2.764064 4.794658 4.184800 8.566121 5.079877 47 H 2.689893 4.481077 4.392491 9.426405 5.577313 48 H 3.434239 5.704170 5.400072 10.234681 6.522220 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033779 9.075264 9.029454 7.920561 6.709407 27 C 8.700380 9.608580 9.363344 8.141115 7.055689 28 C 10.083192 10.991821 10.722647 9.478821 8.417629 29 C 10.843164 11.851457 11.708767 10.519763 9.377264 30 C 10.324448 11.432523 11.452554 10.358164 9.126905 31 C 8.970365 10.102096 10.183131 9.140832 7.877981 32 H 7.902000 8.349419 8.074910 7.306879 6.800033 33 H 9.095439 10.057642 10.110048 9.201433 8.145126 34 H 5.110578 6.003484 5.847820 4.729494 3.537610 35 H 6.800735 8.070154 8.398356 7.541225 6.166401 36 H 2.928706 4.249049 5.271934 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253196 9.046745 8.670205 7.395981 6.411862 42 H 11.920653 12.917993 12.746571 11.537085 10.416437 43 H 11.053946 12.214238 12.317445 11.269094 10.005226 44 H 7.092584 8.250101 8.560385 7.781454 6.545152 45 H 5.418985 6.519393 6.815974 6.094631 4.903534 46 H 6.435286 7.421492 7.300181 6.144102 4.914715 47 H 6.773057 7.928162 8.083016 7.119444 5.808720 48 H 7.826868 8.928786 8.928317 7.816189 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826806 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632364 5.619152 6.445101 7.211839 7.222895 33 H 3.133948 3.638439 4.047233 4.051556 3.593590 34 H 3.193907 3.608867 4.993669 5.875494 5.632472 35 H 2.760409 4.038206 4.995282 5.051048 4.097987 36 H 7.295012 8.309028 9.596138 10.023512 9.207195 37 H 8.337194 9.144822 10.514362 11.160478 10.517367 38 H 10.054508 10.633260 12.018609 12.848777 12.383761 39 H 8.143532 8.179328 9.463129 10.596755 10.577015 40 H 5.888140 6.118070 7.457757 8.466639 8.308289 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736122 3.983706 4.921153 4.976785 4.043466 45 H 3.459558 4.487000 5.711449 6.133490 5.428802 46 H 3.321165 3.652283 4.735103 5.441109 5.223925 47 H 4.005066 4.724222 5.637665 5.959446 5.405795 48 H 2.663180 3.187431 3.925585 4.235471 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483087 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432175 4.992600 4.943476 0.000000 35 H 2.826879 7.117657 4.779482 3.483021 0.000000 36 H 7.847479 8.722822 8.547665 5.226739 5.203740 37 H 9.140226 8.363608 9.278230 5.640300 6.814242 38 H 11.037454 9.107752 10.902355 7.027937 8.939603 39 H 9.436737 7.355990 9.471095 5.015988 8.079453 40 H 7.118476 6.432091 7.550298 2.749105 5.623589 41 H 3.368667 5.273185 4.193602 3.168544 4.519165 42 H 3.389583 7.994773 4.818577 6.929470 6.058252 43 H 2.135477 8.013883 4.107966 6.553552 4.569794 44 H 2.800636 5.152354 2.688985 3.638212 2.564079 45 H 4.101920 4.590907 3.792126 2.551070 3.022421 46 H 4.247331 7.394415 6.229627 2.649473 3.061933 47 H 4.426928 8.580168 6.823552 3.884174 2.514479 48 H 3.065670 7.872804 5.720521 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306854 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761550 4.298864 4.957516 2.473737 0.000000 41 H 8.207782 8.808584 10.093151 7.332191 5.429192 42 H 11.086557 12.243691 13.920559 11.572750 9.485727 43 H 9.717741 11.163463 13.134139 11.540354 9.228540 44 H 6.028965 7.106474 9.059770 8.294972 6.099187 45 H 4.822903 5.523274 7.340189 6.664986 4.587921 46 H 5.806159 6.871089 8.446834 6.371390 4.035793 47 H 5.371783 6.958758 8.857336 7.538844 5.152523 48 H 6.700823 8.106799 9.918424 8.081791 5.696708 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469430 5.976510 4.522253 0.000000 45 H 4.562979 7.192360 6.079090 1.773114 0.000000 46 H 3.491177 6.396892 6.059440 4.762528 4.399947 47 H 4.892510 6.874090 5.986090 4.910840 4.820447 48 H 3.549988 5.132953 4.547080 4.414825 4.733940 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307194 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9915706621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000032 0.000006 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2197. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2242 1240. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2197. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2970 2760. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000180 -0.000000392 -0.000000342 2 9 -0.000000104 0.000000594 -0.000000005 3 9 0.000000311 0.000001086 0.000000382 4 8 -0.000000028 0.000000446 -0.000000229 5 7 -0.000000040 -0.000000052 0.000000604 6 7 -0.000000178 -0.000000072 0.000000562 7 7 -0.000000036 0.000000273 0.000000935 8 7 0.000000053 -0.000000340 -0.000000235 9 7 -0.000000328 -0.000001039 -0.000000495 10 6 -0.000000117 0.000000041 0.000000717 11 6 0.000000027 0.000000313 0.000000784 12 6 0.000000048 0.000000282 0.000000428 13 6 0.000000069 0.000000281 0.000000150 14 6 -0.000000081 0.000000037 -0.000000151 15 6 0.000000184 0.000000306 -0.000000331 16 6 -0.000000112 -0.000000076 -0.000000203 17 6 -0.000000114 -0.000000546 -0.000000448 18 6 -0.000000118 -0.000000352 -0.000000423 19 6 -0.000000283 -0.000001140 -0.000000443 20 6 -0.000000241 -0.000000609 -0.000000402 21 6 -0.000000318 -0.000000805 -0.000000461 22 6 -0.000000466 -0.000000943 -0.000000379 23 6 -0.000000288 -0.000000790 -0.000000466 24 6 -0.000000135 -0.000000585 -0.000000574 25 6 -0.000000188 -0.000000477 -0.000000442 26 6 0.000000482 0.000000359 0.000000329 27 6 0.000000205 0.000000617 0.000000263 28 6 0.000000382 0.000000913 0.000000155 29 6 0.000000294 0.000000968 0.000000512 30 6 0.000000286 0.000000831 0.000000334 31 6 0.000000245 0.000000684 -0.000000023 32 1 -0.000000140 -0.000000046 0.000000860 33 1 0.000000016 0.000000363 0.000000783 34 1 0.000000130 -0.000000112 -0.000000046 35 1 0.000000107 0.000000017 -0.000000014 36 1 -0.000000212 -0.000000713 -0.000000516 37 1 -0.000000308 -0.000000949 -0.000000429 38 1 -0.000000409 -0.000001172 -0.000000460 39 1 -0.000000108 -0.000000497 -0.000000423 40 1 -0.000000047 -0.000000243 -0.000000366 41 1 0.000000284 0.000000518 0.000000224 42 1 0.000000426 0.000001167 0.000000461 43 1 0.000000331 0.000000869 0.000000389 44 1 0.000000076 -0.000000025 0.000000508 45 1 -0.000000057 -0.000000070 0.000000270 46 1 0.000000216 0.000000303 -0.000000421 47 1 0.000000208 0.000000258 -0.000000577 48 1 0.000000257 0.000000519 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001172 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001030 RMS 0.000000132 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= -1.05D-11 DEPred=-1.79D-11 R= 5.85D-01 Trust test= 5.85D-01 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.13623432D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95571 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87116 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 -0.00000 0.00000 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0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000001 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=-2.162231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963382 7.974671 6.690755 2 9 0 -2.005710 10.809899 2.800686 3 9 0 2.376885 9.376345 -0.045198 4 8 0 1.082197 8.429147 4.468241 5 7 0 1.113728 11.197454 5.094420 6 7 0 2.110742 10.925683 5.960562 7 7 0 2.709671 12.600562 4.564305 8 7 0 -0.487490 7.381423 6.489828 9 7 0 3.762036 4.214199 11.976213 10 6 0 3.041281 11.791796 5.602513 11 6 0 1.488455 12.192836 4.270751 12 6 0 -0.111221 10.433385 5.111904 13 6 0 -0.056031 9.193824 4.178894 14 6 0 -1.351092 8.339116 4.375553 15 6 0 -1.359645 7.114140 3.454083 16 6 0 -1.472878 7.892044 5.805469 17 6 0 -2.183153 7.278325 8.048174 18 6 0 -0.863344 7.033931 7.768624 19 6 0 2.979144 4.695394 11.264644 20 6 0 0.124097 6.441114 8.680364 21 6 0 -0.114190 6.366102 10.060062 22 6 0 0.815957 5.792552 10.910349 23 6 0 2.015213 5.286106 10.390445 24 6 0 2.268736 5.363325 9.014990 25 6 0 1.329041 5.936208 8.173046 26 6 0 0.063083 9.648905 2.729768 27 6 0 1.179769 9.297354 1.971194 28 6 0 1.290971 9.730395 0.659129 29 6 0 0.322981 10.513914 0.051139 30 6 0 -0.795752 10.871937 0.795774 31 6 0 -0.904811 10.438434 2.106547 32 1 0 3.992258 11.844963 6.115352 33 1 0 0.847732 12.585391 3.493349 34 1 0 0.913494 7.994702 5.326196 35 1 0 -2.211905 8.970713 4.138447 36 1 0 -2.733209 7.070654 8.954767 37 1 0 -1.027596 6.774998 10.479586 38 1 0 0.624871 5.741275 11.976803 39 1 0 3.197446 4.972052 8.613624 40 1 0 1.520214 5.990320 7.107172 41 1 0 1.956267 8.687220 2.415420 42 1 0 0.444794 10.833886 -0.977518 43 1 0 -1.585651 11.482772 0.372742 44 1 0 -0.939444 11.086302 4.831018 45 1 0 -0.257518 10.108575 6.143633 46 1 0 -0.475123 6.499508 3.636280 47 1 0 -2.250852 6.507580 3.634399 48 1 0 -1.360424 7.421577 2.405466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907982 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638192 4.240742 4.790046 0.000000 5 N 5.436675 3.891312 5.597114 2.838419 0.000000 6 N 5.915098 5.190704 6.208094 3.085064 1.348369 7 N 7.622610 5.343374 5.635055 4.478683 2.190152 8 N 2.553891 5.260153 7.408841 2.765584 4.367282 9 N 9.343900 12.687020 13.156015 9.017592 10.155711 10 C 7.197964 5.855466 6.178387 4.053639 2.080111 11 C 6.593040 4.035195 5.229661 3.790700 1.345227 12 C 4.083242 3.012073 5.822689 2.419818 1.443817 13 C 4.030939 2.883125 4.878048 1.401433 2.494205 14 C 2.844725 3.002249 5.875091 2.436718 3.842161 15 C 3.713291 3.808275 5.596803 2.953024 5.047944 16 C 1.735557 4.222145 7.159199 2.933440 4.256978 17 C 1.713547 6.327688 9.523566 4.980243 5.912162 18 C 2.541054 6.343764 8.777346 4.077289 5.328706 19 C 8.184603 11.570416 12.255063 7.983133 9.155775 20 C 3.980310 7.628432 9.477662 4.755229 6.038306 21 C 4.696554 8.719158 10.834357 6.079141 7.036145 22 C 6.070422 9.944959 11.632028 6.965864 7.945229 23 C 6.760362 10.211981 11.214434 6.769175 7.987778 24 C 6.292555 9.303420 9.909744 5.610709 7.123340 25 C 4.977691 7.983463 8.970622 4.472276 6.099591 26 C 5.258514 2.373360 3.623314 2.355567 3.015533 27 C 6.417901 3.622586 2.346308 2.645477 3.656404 28 C 7.587002 4.076727 1.341878 4.030654 4.674985 29 C 7.831502 3.615303 2.349865 4.943021 5.150456 30 C 6.916905 2.342546 3.606890 4.793844 4.714917 31 C 5.596678 1.353438 4.065411 3.682803 3.684834 32 H 7.980675 6.930657 6.830512 4.780087 3.122100 33 H 6.782826 3.431368 5.015735 4.275483 2.135545 34 H 4.110059 4.777582 5.736055 0.976366 3.217365 35 H 2.840966 2.283578 6.222895 3.354574 4.114863 36 H 2.448669 7.237674 10.603238 6.044149 6.836057 37 H 4.420603 8.729413 11.363476 6.582075 7.289952 38 H 6.768007 10.807962 12.681159 7.988260 8.796367 39 H 7.118212 9.743897 9.749170 5.797411 7.448644 40 H 4.920740 7.362493 7.959614 3.619902 5.597378 41 H 6.556611 4.511259 2.589683 2.246035 3.766721 42 H 8.865279 4.503373 2.593572 5.987098 6.119484 43 H 7.356779 2.554235 4.507039 5.763259 5.446310 44 H 4.151770 2.309886 6.139990 3.358440 2.072981 45 H 3.489210 3.837099 6.765935 2.724381 2.041279 46 H 4.206822 4.649772 5.473885 2.615513 5.169267 47 H 3.464299 4.389205 6.571545 3.936614 5.953737 48 H 4.608588 3.471789 4.877946 3.352109 5.254441 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416298 0.000000 9 N 9.162906 11.241661 7.628250 0.000000 10 C 1.320702 1.357182 5.717599 9.927916 0.000000 11 C 2.201903 1.320524 5.654941 11.322631 2.084632 12 C 2.428929 3.599160 3.369677 10.039877 3.467599 13 C 3.296753 4.404942 2.968395 10.008620 4.285964 14 C 4.602920 5.889426 2.476519 10.046346 5.720085 15 C 5.731830 6.920459 3.169833 10.357026 6.772323 16 C 4.697803 6.419061 1.303868 8.888698 5.968827 17 C 6.008234 8.025165 2.305287 7.756522 7.324437 18 C 5.221112 7.349930 1.377438 6.859215 6.524983 19 C 8.228238 10.366235 6.483145 1.162239 9.078684 20 C 5.608515 7.846396 2.461029 5.390397 6.827366 21 C 6.522729 8.777586 3.730523 4.829850 7.698369 22 C 7.247475 9.497759 4.874884 3.508083 8.313610 23 C 7.172016 9.376964 5.086127 2.591339 8.142549 24 C 6.347780 8.507679 4.248051 3.509883 7.318952 25 C 5.513710 7.703425 2.867342 4.832066 6.620220 26 C 4.032505 4.368322 4.425230 11.345265 4.659862 27 C 4.408313 4.469453 5.183493 11.515511 4.782671 28 C 5.495992 5.049848 6.532813 12.830081 5.634714 29 C 6.187642 5.515347 7.205975 13.918366 6.311885 30 C 5.926688 5.429361 6.685878 13.787717 6.218819 31 C 4.917764 4.876459 5.360282 12.567055 5.442886 32 H 2.099795 2.149816 6.334948 9.624513 1.081753 33 H 3.230629 2.148021 6.151665 12.269027 3.144841 34 H 3.229005 5.002067 1.921693 8.162666 4.361393 35 H 5.082055 6.130177 3.320909 10.942713 6.139866 36 H 6.876800 8.915210 3.348993 7.712112 8.177501 37 H 6.891947 9.104664 4.071565 5.633663 8.093816 38 H 8.079669 10.312193 5.833895 3.489092 9.114791 39 H 6.607978 8.650379 4.888182 3.492866 7.456546 40 H 5.101102 7.181663 2.519356 5.646940 6.183426 41 H 4.195546 4.527645 4.927256 10.708757 4.579651 42 H 7.135878 6.242004 8.279487 14.920573 7.138357 43 H 6.722901 6.104789 7.446191 14.699335 6.989599 44 H 3.256578 3.959818 4.084366 10.971943 4.115713 45 H 2.511939 4.184314 2.758640 9.215176 3.742742 46 H 5.628500 6.944566 2.986748 9.629676 6.651277 47 H 6.629794 7.911760 3.467928 10.535667 7.733245 48 H 6.080005 6.931677 4.176797 11.319279 6.978175 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552439 0.000000 14 C 4.788023 2.542726 1.564092 0.000000 15 C 5.879777 3.914629 2.559266 1.532888 0.000000 16 C 5.442579 2.965393 2.519490 1.503118 2.479308 17 C 7.204308 4.782153 4.813015 3.912256 4.670203 18 C 6.661860 4.379513 4.266503 3.668016 4.343732 19 C 10.360904 8.962762 8.925021 8.915561 9.256365 20 C 7.374854 5.359805 5.279496 4.930516 5.474346 21 C 8.368717 6.405237 6.525912 6.142992 6.763851 22 C 9.246629 7.484581 7.592199 7.340616 7.878816 23 C 9.242892 7.673278 7.625200 7.538688 7.927452 24 C 8.352177 6.826696 6.592805 6.594153 6.866890 25 C 7.375548 5.627570 5.337015 5.232402 5.557442 26 C 3.298166 2.514033 1.523567 2.534570 2.995634 27 C 3.710400 3.580682 2.532166 3.620003 3.662514 28 C 4.375663 4.720968 3.806714 4.767385 4.656428 29 C 4.688522 5.079996 4.350247 5.121798 5.096049 30 C 4.363238 4.392026 3.848215 4.420227 4.637416 31 C 3.672796 3.108373 2.562052 3.123250 3.615751 32 H 3.129313 4.453988 5.212203 6.623387 7.622723 33 H 1.081194 2.858398 3.576240 4.862506 5.899885 34 H 4.366792 2.653891 1.922023 2.480060 3.073656 35 H 4.908385 2.738594 2.167765 1.093678 2.154428 36 H 8.123989 5.740242 5.872316 4.948580 5.669752 37 H 8.615864 6.560149 6.818605 6.309544 7.041517 38 H 10.087202 8.347728 8.555180 8.272377 8.857755 39 H 8.597727 7.282546 6.933635 7.070188 7.209472 40 H 6.820374 5.136487 4.617552 4.606841 4.785563 41 H 3.993801 3.820291 2.723202 3.860300 3.814272 42 H 5.520897 6.127855 5.434079 6.172880 6.060660 43 H 5.014857 5.072949 4.697427 5.095104 5.350765 44 H 2.726354 1.091399 2.187958 2.814949 4.224996 45 H 3.301553 1.091499 2.176595 2.730018 4.173128 46 H 6.055756 4.217259 2.780180 2.167488 1.092404 47 H 6.834435 4.708820 3.511356 2.171037 1.093014 48 H 5.861767 4.237488 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941788 3.762217 2.451889 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860787 6.241048 5.752080 10.290034 6.760417 27 C 4.869610 7.232940 6.550389 10.525398 7.367870 28 C 6.123987 8.525267 7.902968 11.860781 8.747638 29 C 6.573554 8.983446 8.548521 12.909418 9.544148 30 C 5.868161 8.211958 7.959617 12.727795 9.090934 31 C 4.526459 6.850065 6.606927 11.486443 7.762235 32 H 6.751986 7.919955 7.032511 8.868931 7.123450 33 H 5.723516 7.622181 7.212799 11.277766 8.073470 34 H 2.436189 4.184684 3.169493 7.100529 3.779844 35 H 2.118642 4.260395 4.329887 9.798368 5.699542 36 H 3.490157 1.080555 2.214651 6.603663 2.938675 37 H 4.826328 2.738688 2.728249 4.582034 2.162193 38 H 6.863798 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631996 2.674342 3.407062 40 H 3.777510 4.032290 2.684770 4.592372 2.151113 41 H 4.887102 7.130757 6.272189 9.761645 6.902996 42 H 7.638116 10.050435 9.625273 13.927474 10.614799 43 H 6.513107 8.771923 8.661003 13.621284 9.867022 44 H 3.381922 5.137859 5.005700 9.878795 6.125876 45 H 2.550386 3.917354 3.530022 8.124239 4.475590 46 H 2.764064 4.794657 4.184805 8.566139 5.079888 47 H 2.689894 4.481076 4.392498 9.426427 5.577326 48 H 3.434239 5.704170 5.400076 10.234694 6.522227 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788677 2.410461 1.385674 0.000000 26 C 8.033768 9.075251 9.029441 7.920550 6.709400 27 C 8.700365 9.608563 9.363326 8.141099 7.055676 28 C 10.083178 10.991804 10.722628 9.478804 8.417616 29 C 10.843154 11.851443 11.708752 10.519750 9.377255 30 C 10.324443 11.432515 11.452544 10.358156 9.126901 31 C 8.970361 10.102089 10.183123 9.140827 7.877979 32 H 7.901998 8.349405 8.074883 7.306850 6.800016 33 H 9.095414 10.057612 10.110020 9.201413 8.145112 34 H 5.110573 6.003477 5.847811 4.729484 3.537602 35 H 6.800729 8.070149 8.398352 7.541223 6.166401 36 H 2.928708 4.249050 5.271934 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253176 9.046724 8.670183 7.395960 6.411843 42 H 11.920643 12.917979 12.746555 11.537071 10.416427 43 H 11.053944 12.214233 12.317437 11.269089 10.005226 44 H 7.092548 8.250060 8.560345 7.781420 6.545124 45 H 5.418954 6.519354 6.815932 6.094591 4.903502 46 H 6.435297 7.421507 7.300197 6.144119 4.914729 47 H 6.773071 7.928180 8.083036 7.119463 5.808736 48 H 7.826874 8.928795 8.928328 7.816201 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390763 0.000000 31 C 1.395915 2.380306 2.723563 2.395385 1.384899 32 H 5.632342 5.619115 6.445054 7.211794 7.222862 33 H 3.133956 3.638460 4.047254 4.051566 3.593588 34 H 3.193905 3.608857 4.993660 5.875488 5.632471 35 H 2.760415 4.038210 4.995289 5.051059 4.098001 36 H 7.295015 8.309025 9.596138 10.023518 9.207208 37 H 8.337183 9.144807 10.514348 11.160469 10.517362 38 H 10.054494 10.633242 12.018590 12.848762 12.383751 39 H 8.143522 8.179311 9.463111 10.596741 10.577006 40 H 5.888136 6.118059 7.457746 8.466632 8.308287 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411299 3.870226 3.380502 2.164483 1.084442 44 H 2.736133 3.983716 4.921168 4.976805 4.043488 45 H 3.459560 4.486995 5.711447 6.133495 5.428814 46 H 3.321164 3.652276 4.735097 5.441107 5.223927 47 H 4.005069 4.724220 5.637666 5.959452 5.405805 48 H 2.663182 3.187431 3.925587 4.235476 3.849020 31 32 33 34 35 31 C 0.000000 32 H 6.483065 0.000000 33 H 3.099041 4.160671 0.000000 34 H 4.432178 4.992601 4.943489 0.000000 35 H 2.826893 7.117662 4.779480 3.483025 0.000000 36 H 7.847490 8.722856 8.547663 5.226742 5.203741 37 H 9.140221 8.363613 9.278202 5.640296 6.814235 38 H 11.037445 9.107739 10.902320 7.027931 8.939596 39 H 9.436731 7.355949 9.471077 5.015977 8.079453 40 H 7.118477 6.432072 7.550292 2.749096 5.623591 41 H 3.368667 5.273149 4.193628 3.168528 4.519164 42 H 3.389583 7.994722 4.818587 6.929463 6.058264 43 H 2.135477 8.013852 4.107957 6.553554 4.569811 44 H 2.800657 5.152355 2.688981 3.638210 2.564085 45 H 4.101934 4.590909 3.792124 2.551065 3.022437 46 H 4.247334 7.394402 6.229634 2.649468 3.061933 47 H 4.426937 8.580164 6.823555 3.884173 2.514479 48 H 3.065675 7.872789 5.720526 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306859 0.000000 38 H 4.709209 2.457822 0.000000 39 H 6.300252 4.958166 4.303582 0.000000 40 H 4.761547 4.298864 4.957516 2.473737 0.000000 41 H 8.207772 8.808564 10.093129 7.332170 5.429175 42 H 11.086564 12.243682 13.920544 11.572734 9.485719 43 H 9.717758 11.163461 13.134132 11.540347 9.228541 44 H 6.028958 7.106437 9.059726 8.294939 6.099166 45 H 4.822912 5.523246 7.340149 6.664945 4.587892 46 H 5.806158 6.871097 8.446848 6.371408 4.035807 47 H 5.371782 6.958769 8.857354 7.538865 5.152538 48 H 6.700823 8.106803 9.918432 8.081805 5.696719 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469435 5.976531 4.522278 0.000000 45 H 4.562966 7.192365 6.079107 1.773114 0.000000 46 H 3.491165 6.396890 6.059444 4.762528 4.399947 47 H 4.892503 6.874097 5.986103 4.910844 4.820457 48 H 3.549985 5.132957 4.547087 4.414832 4.733947 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307191 0.0724263 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9921377861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000034 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3096. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3136 2920. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1364 733. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 -0.000000234 -0.000000365 2 9 0.000000424 0.000000219 0.000000498 3 9 0.000000495 0.000001030 0.000000225 4 8 0.000000187 -0.000000093 0.000000351 5 7 -0.000000044 0.000000237 0.000000487 6 7 -0.000000031 0.000000002 0.000000570 7 7 -0.000000049 0.000000198 0.000000909 8 7 -0.000000177 -0.000000070 -0.000000309 9 7 -0.000000453 -0.000001128 -0.000000582 10 6 -0.000000081 0.000000043 0.000000900 11 6 -0.000000082 0.000000171 0.000000734 12 6 -0.000000110 -0.000000207 0.000000188 13 6 0.000000083 0.000000167 0.000000028 14 6 0.000000273 0.000000289 -0.000000170 15 6 0.000000205 0.000000332 -0.000000444 16 6 0.000000141 -0.000000166 -0.000000311 17 6 -0.000000210 -0.000000542 -0.000000379 18 6 -0.000000141 -0.000000564 -0.000000291 19 6 -0.000000270 -0.000000887 -0.000000446 20 6 -0.000000129 -0.000000576 -0.000000380 21 6 -0.000000254 -0.000000897 -0.000000426 22 6 -0.000000262 -0.000000992 -0.000000531 23 6 -0.000000337 -0.000000881 -0.000000510 24 6 -0.000000227 -0.000000594 -0.000000342 25 6 -0.000000102 -0.000000444 -0.000000334 26 6 -0.000000149 0.000000638 0.000000014 27 6 0.000000278 0.000000707 0.000000147 28 6 0.000000271 0.000000885 0.000000460 29 6 0.000000425 0.000001008 0.000000185 30 6 0.000000291 0.000000801 0.000000355 31 6 0.000000132 0.000000460 0.000000588 32 1 -0.000000146 0.000000018 0.000000907 33 1 0.000000059 0.000000388 0.000000771 34 1 -0.000000078 0.000000222 -0.000000077 35 1 0.000000062 0.000000338 -0.000000224 36 1 -0.000000237 -0.000000734 -0.000000480 37 1 -0.000000353 -0.000000961 -0.000000410 38 1 -0.000000415 -0.000001194 -0.000000495 39 1 -0.000000158 -0.000000500 -0.000000425 40 1 -0.000000056 -0.000000294 -0.000000374 41 1 0.000000166 0.000000691 0.000000071 42 1 0.000000424 0.000001186 0.000000394 43 1 0.000000275 0.000000877 0.000000395 44 1 -0.000000131 0.000000192 0.000000209 45 1 -0.000000150 -0.000000217 0.000000217 46 1 0.000000173 0.000000317 -0.000000440 47 1 0.000000181 0.000000263 -0.000000548 48 1 0.000000270 0.000000498 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001194 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001155 RMS 0.000000146 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 1.64D-11 DEPred=-2.16D-11 R=-7.57D-01 Trust test=-7.57D-01 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.59283154D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-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 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06245 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95571 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.547983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963365 7.974704 6.690763 2 9 0 -2.005712 10.809880 2.800690 3 9 0 2.376876 9.376348 -0.045215 4 8 0 1.082210 8.429160 4.468248 5 7 0 1.113724 11.197470 5.094415 6 7 0 2.110723 10.925714 5.960579 7 7 0 2.709672 12.600574 4.564308 8 7 0 -0.487480 7.381429 6.489833 9 7 0 3.762015 4.214144 11.976209 10 6 0 3.041266 11.791825 5.602535 11 6 0 1.488463 12.192840 4.270738 12 6 0 -0.111224 10.433398 5.111889 13 6 0 -0.056021 9.193829 4.178891 14 6 0 -1.351079 8.339119 4.375555 15 6 0 -1.359630 7.114137 3.454093 16 6 0 -1.472865 7.892056 5.805473 17 6 0 -2.183140 7.278353 8.048183 18 6 0 -0.863335 7.033943 7.768630 19 6 0 2.979130 4.695355 11.264642 20 6 0 0.124101 6.441115 8.680368 21 6 0 -0.114189 6.366095 10.060066 22 6 0 0.815953 5.792532 10.910350 23 6 0 2.015205 5.286081 10.390446 24 6 0 2.268732 5.363308 9.014991 25 6 0 1.329042 5.936204 8.173050 26 6 0 0.063087 9.648902 2.729762 27 6 0 1.179772 9.297356 1.971184 28 6 0 1.290963 9.730392 0.659117 29 6 0 0.322963 10.513900 0.051128 30 6 0 -0.795768 10.871918 0.795767 31 6 0 -0.904816 10.438420 2.106543 32 1 0 3.992233 11.845004 6.115391 33 1 0 0.847753 12.585382 3.493318 34 1 0 0.913504 7.994722 5.326206 35 1 0 -2.211892 8.970713 4.138444 36 1 0 -2.733197 7.070690 8.954778 37 1 0 -1.027594 6.774992 10.479592 38 1 0 0.624864 5.741248 11.976804 39 1 0 3.197439 4.972030 8.613624 40 1 0 1.520217 5.990321 7.107177 41 1 0 1.956277 8.687231 2.415409 42 1 0 0.444769 10.833868 -0.977531 43 1 0 -1.585674 11.482745 0.372738 44 1 0 -0.939444 11.086312 4.830986 45 1 0 -0.257534 10.108596 6.143619 46 1 0 -0.475107 6.499508 3.636294 47 1 0 -2.250836 6.507577 3.634413 48 1 0 -1.360409 7.421567 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907953 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638187 4.240736 4.790060 0.000000 5 N 5.436653 3.891309 5.597128 2.838418 0.000000 6 N 5.915065 5.190699 6.208135 3.085072 1.348369 7 N 7.622587 5.343387 5.635077 4.478677 2.190152 8 N 2.553890 5.260141 7.408852 2.765587 4.367288 9 N 9.343900 12.687023 13.156048 9.017605 10.155756 10 C 7.197933 5.855471 6.178432 4.053643 2.080111 11 C 6.593024 4.035205 5.229661 3.790691 1.345227 12 C 4.083225 3.012054 5.822690 2.419819 1.443817 13 C 4.030932 2.883115 4.878051 1.401434 2.494206 14 C 2.844724 3.002233 5.875091 2.436718 3.842158 15 C 3.713297 3.808264 5.596806 2.953028 5.047944 16 C 1.735557 4.222126 7.159203 2.933438 4.256971 17 C 1.713547 6.327666 9.523572 4.980242 5.912152 18 C 2.541054 6.343750 8.777358 4.077291 5.328709 19 C 8.184604 11.570418 12.255092 7.983144 9.155815 20 C 3.980310 7.628423 9.477679 4.755235 6.038321 21 C 4.696554 8.719153 10.834377 6.079147 7.036167 22 C 6.070422 9.944957 11.632052 6.965873 7.945258 23 C 6.760362 10.211980 11.214460 6.769184 7.987811 24 C 6.292555 9.303417 9.909769 5.610718 7.123370 25 C 4.977691 7.983455 8.970643 4.472283 6.099612 26 C 5.258506 2.373358 3.623314 2.355571 3.015541 27 C 6.417899 3.622585 2.346308 2.645489 3.656414 28 C 7.586996 4.076726 1.341879 4.030666 4.674998 29 C 7.831489 3.615304 2.349865 4.943030 5.150467 30 C 6.916886 2.342547 3.606890 4.793848 4.714925 31 C 5.596660 1.353438 4.065411 3.682804 3.684839 32 H 7.980640 6.930662 6.830572 4.780094 3.122100 33 H 6.782819 3.431385 5.015709 4.275469 2.135545 34 H 4.110052 4.777569 5.736071 0.976365 3.217360 35 H 2.840964 2.283557 6.222889 3.354573 4.114857 36 H 2.448669 7.237650 10.603244 6.044147 6.836045 37 H 4.420604 8.729408 11.363495 6.582081 7.289971 38 H 6.768008 10.807961 12.681184 7.988269 8.796398 39 H 7.118212 9.743895 9.749197 5.797421 7.448678 40 H 4.920740 7.362483 7.959633 3.619908 5.597396 41 H 6.556617 4.511257 2.589683 2.246050 3.766732 42 H 8.865266 4.503375 2.593573 5.987108 6.119496 43 H 7.356754 2.554237 4.507039 5.763262 5.446317 44 H 4.151763 2.309858 6.139975 3.358440 2.072981 45 H 3.489181 3.837070 6.765942 2.724387 2.041280 46 H 4.206829 4.649763 5.473895 2.615520 5.169269 47 H 3.464309 4.389190 6.571547 3.936618 5.953735 48 H 4.608593 3.471783 4.877945 3.352114 5.254444 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416299 0.000000 9 N 9.162955 11.241704 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927963 0.000000 11 C 2.201903 1.320524 5.654945 11.322673 2.084633 12 C 2.428930 3.599160 3.369690 10.039920 3.467600 13 C 3.296759 4.404942 2.968400 10.008638 4.285969 14 C 4.602917 5.889425 2.476519 10.046347 5.720083 15 C 5.731835 6.920461 3.169828 10.357010 6.772329 16 C 4.697791 6.419054 1.303868 8.888699 5.968815 17 C 6.008211 8.025151 2.305287 7.756522 7.324414 18 C 5.221106 7.349928 1.377439 6.859216 6.524976 19 C 8.228281 10.366271 6.483146 1.162239 9.078723 20 C 5.608525 7.846405 2.461030 5.390397 6.827372 21 C 6.522741 8.777601 3.730524 4.829850 7.698378 22 C 7.247498 9.497782 4.874885 3.508083 8.313630 23 C 7.172051 9.376992 5.086128 2.591339 8.142579 24 C 6.347816 8.507704 4.248051 3.509883 7.318982 25 C 5.513734 7.703440 2.867342 4.832066 6.620238 26 C 4.032523 4.368334 4.425233 11.345283 4.659881 27 C 4.408343 4.469467 5.183502 11.515535 4.782702 28 C 5.496026 5.049871 6.532820 12.830108 5.634753 29 C 6.187672 5.515377 7.205977 13.918389 6.311923 30 C 5.926707 5.429389 6.685876 13.787734 6.218848 31 C 4.917776 4.876478 5.360279 12.567069 5.442905 32 H 2.099795 2.149816 6.334945 9.624563 1.081753 33 H 3.230629 2.148021 6.151672 12.269066 3.144841 34 H 3.229005 5.002057 1.921695 8.162679 4.361389 35 H 5.082047 6.130175 3.320911 10.942718 6.139862 36 H 6.876772 8.915193 3.348994 7.712112 8.177473 37 H 6.891952 9.104677 4.071568 5.633663 8.093819 38 H 8.079692 10.312219 5.833897 3.489092 9.114811 39 H 6.608022 8.650408 4.888182 3.492866 7.456584 40 H 5.101126 7.181673 2.519354 5.646940 6.183444 41 H 4.195580 4.527651 4.927270 10.708786 4.579681 42 H 7.135910 6.242036 8.279490 14.920598 7.138399 43 H 6.722916 6.104818 7.446185 14.699350 6.989626 44 H 3.256577 3.959818 4.084385 10.971992 4.115712 45 H 2.511937 4.184315 2.758655 9.215229 3.742741 46 H 5.628510 6.944569 2.986741 9.629656 6.651286 47 H 6.629795 7.911761 3.467920 10.535643 7.733248 48 H 6.080014 6.931684 4.176793 11.319264 6.978187 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788021 2.542721 1.564091 0.000000 15 C 5.879776 3.914626 2.559266 1.532888 0.000000 16 C 5.442574 2.965391 2.519490 1.503118 2.479308 17 C 7.204301 4.782151 4.813014 3.912257 4.670203 18 C 6.661863 4.379525 4.266508 3.668016 4.343728 19 C 10.360940 8.962801 8.925037 8.915563 9.256350 20 C 7.374867 5.359827 5.279505 4.930517 5.474337 21 C 8.368738 6.405265 6.525924 6.142995 6.763842 22 C 9.246657 7.484614 7.592213 7.340619 7.878805 23 C 9.242922 7.673313 7.625214 7.538689 7.927439 24 C 8.352201 6.826727 6.592817 6.594153 6.866877 25 C 7.375564 5.627595 5.337024 5.232401 5.557431 26 C 3.298170 2.514030 1.523566 2.534567 2.995632 27 C 3.710399 3.580683 2.532168 3.620004 3.662517 28 C 4.375667 4.720967 3.806715 4.767383 4.656429 29 C 4.688532 5.079990 4.350246 5.121792 5.096045 30 C 4.363251 4.392016 3.848212 4.420217 4.637408 31 C 3.672807 3.108362 2.562047 3.123240 3.615744 32 H 3.129314 4.453988 5.212209 6.623386 7.622732 33 H 1.081194 2.858399 3.576234 4.862504 5.899881 34 H 4.366782 2.653891 1.922022 2.480057 3.073658 35 H 4.908384 2.738585 2.167763 1.093678 2.154428 36 H 8.123981 5.740238 5.872315 4.948580 5.669753 37 H 8.615885 6.560175 6.818618 6.309549 7.041512 38 H 10.087234 8.347763 8.555195 8.272380 8.857744 39 H 8.597753 7.282578 6.933646 7.070187 7.209456 40 H 6.820384 5.136507 4.617559 4.606838 4.785551 41 H 3.993794 3.820297 2.723207 3.860306 3.814279 42 H 5.520908 6.127850 5.434079 6.172874 6.060656 43 H 5.014873 5.072937 4.697422 5.095092 5.350755 44 H 2.726355 1.091399 2.187957 2.814947 4.224992 45 H 3.301554 1.091499 2.176594 2.730007 4.173122 46 H 6.055754 4.217260 2.780182 2.167488 1.092404 47 H 6.834433 4.708815 3.511355 2.171037 1.093014 48 H 5.861768 4.237484 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451889 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860784 6.241045 5.752083 10.290050 6.760425 27 C 4.869613 7.232944 6.550398 10.525421 7.367884 28 C 6.123987 8.525268 7.902976 11.860805 8.747651 29 C 6.573549 8.983441 8.548523 12.909438 9.544156 30 C 5.868151 8.211946 7.959613 12.727810 9.090936 31 C 4.526449 6.850053 6.606922 11.486454 7.762235 32 H 6.751973 7.919926 7.032499 8.868971 7.123452 33 H 5.723516 7.622183 7.212807 11.277800 8.073486 34 H 2.436184 4.184681 3.169494 7.100540 3.779849 35 H 2.118643 4.260395 4.329889 9.798372 5.699544 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826332 2.738687 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887111 7.130769 6.272205 9.761672 6.903015 42 H 7.638110 10.050429 9.625274 13.927496 10.614807 43 H 6.513094 8.771907 8.660995 13.621295 9.867020 44 H 3.381928 5.137869 5.005721 9.878841 6.125906 45 H 2.550377 3.917346 3.530035 8.124288 4.475618 46 H 2.764064 4.794658 4.184800 8.566121 5.079877 47 H 2.689893 4.481077 4.392491 9.426404 5.577312 48 H 3.434239 5.704170 5.400072 10.234681 6.522220 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033779 9.075264 9.029455 7.920562 6.709408 27 C 8.700381 9.608582 9.363346 8.141117 7.055691 28 C 10.083194 10.991823 10.722649 9.478824 8.417631 29 C 10.843165 11.851458 11.708769 10.519765 9.377266 30 C 10.324448 11.432524 11.452555 10.358165 9.126905 31 C 8.970365 10.102096 10.183132 9.140833 7.877981 32 H 7.902000 8.349419 8.074912 7.306881 6.800034 33 H 9.095441 10.057643 10.110050 9.201435 8.145127 34 H 5.110578 6.003485 5.847821 4.729495 3.537611 35 H 6.800735 8.070154 8.398356 7.541225 6.166401 36 H 2.928706 4.249049 5.271934 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253198 9.046748 8.670208 7.395984 6.411864 42 H 11.920653 12.917994 12.746573 11.537087 10.416439 43 H 11.053945 12.214238 12.317445 11.269095 10.005227 44 H 7.092586 8.250103 8.560387 7.781457 6.545154 45 H 5.418987 6.519395 6.815976 6.094633 4.903536 46 H 6.435286 7.421492 7.300180 6.144102 4.914715 47 H 6.773057 7.928162 8.083016 7.119443 5.808720 48 H 7.826867 8.928786 8.928317 7.816189 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826806 2.429139 1.385842 0.000000 30 C 2.444122 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632366 5.619154 6.445105 7.211842 7.222898 33 H 3.133948 3.638439 4.047233 4.051557 3.593591 34 H 3.193907 3.608868 4.993671 5.875495 5.632472 35 H 2.760409 4.038206 4.995281 5.051047 4.097985 36 H 7.295012 8.309029 9.596138 10.023512 9.207194 37 H 8.337194 9.144823 10.514363 11.160479 10.517367 38 H 10.054508 10.633262 12.018611 12.848778 12.383762 39 H 8.143533 8.179330 9.463131 10.596758 10.577016 40 H 5.888141 6.118072 7.457759 8.466641 8.308289 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736121 3.983705 4.921151 4.976783 4.043464 45 H 3.459558 4.487001 5.711449 6.133489 5.428801 46 H 3.321165 3.652284 4.735103 5.441110 5.223925 47 H 4.005066 4.724222 5.637665 5.959446 5.405794 48 H 2.663179 3.187431 3.925585 4.235471 3.849013 31 32 33 34 35 31 C 0.000000 32 H 6.483088 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432175 4.992600 4.943476 0.000000 35 H 2.826877 7.117657 4.779482 3.483021 0.000000 36 H 7.847477 8.722820 8.547665 5.226739 5.203740 37 H 9.140225 8.363607 9.278231 5.640300 6.814243 38 H 11.037454 9.107753 10.902356 7.027938 8.939603 39 H 9.436738 7.355993 9.471097 5.015989 8.079453 40 H 7.118477 6.432092 7.550299 2.749106 5.623589 41 H 3.368667 5.273188 4.193602 3.168546 4.519165 42 H 3.389583 7.994776 4.818577 6.929470 6.058251 43 H 2.135477 8.013885 4.107967 6.553552 4.569792 44 H 2.800634 5.152354 2.688985 3.638212 2.564078 45 H 4.101919 4.590907 3.792126 2.551070 3.022419 46 H 4.247331 7.394415 6.229628 2.649473 3.061933 47 H 4.426927 8.580168 6.823553 3.884174 2.514479 48 H 3.065670 7.872805 5.720522 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306854 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761550 4.298864 4.957516 2.473737 0.000000 41 H 8.207784 8.808586 10.093153 7.332194 5.429195 42 H 11.086557 12.243692 13.920561 11.572753 9.485728 43 H 9.717739 11.163462 13.134139 11.540355 9.228540 44 H 6.028966 7.106475 9.059773 8.294974 6.099189 45 H 4.822903 5.523275 7.340191 6.664989 4.587923 46 H 5.806159 6.871088 8.446834 6.371389 4.035792 47 H 5.371783 6.958758 8.857336 7.538843 5.152522 48 H 6.700823 8.106799 9.918423 8.081790 5.696708 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469430 5.976508 4.522250 0.000000 45 H 4.562980 7.192359 6.079088 1.773115 0.000000 46 H 3.491178 6.396893 6.059440 4.762528 4.399947 47 H 4.892511 6.874090 5.986089 4.910840 4.820447 48 H 3.549988 5.132952 4.547079 4.414824 4.733940 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307195 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9915260539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000036 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2415 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3323 1965. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000212 -0.000000407 -0.000000336 2 9 -0.000000196 0.000000645 -0.000000037 3 9 0.000000278 0.000001095 0.000000412 4 8 -0.000000042 0.000000510 -0.000000304 5 7 -0.000000033 -0.000000077 0.000000627 6 7 -0.000000194 -0.000000086 0.000000555 7 7 -0.000000035 0.000000277 0.000000928 8 7 0.000000079 -0.000000353 -0.000000226 9 7 -0.000000250 -0.000001072 -0.000000426 10 6 -0.000000133 0.000000043 0.000000710 11 6 0.000000040 0.000000323 0.000000785 12 6 0.000000077 0.000000338 0.000000459 13 6 0.000000064 0.000000289 0.000000181 14 6 -0.000000116 -0.000000003 -0.000000155 15 6 0.000000178 0.000000300 -0.000000321 16 6 -0.000000120 -0.000000072 -0.000000173 17 6 -0.000000111 -0.000000536 -0.000000450 18 6 -0.000000126 -0.000000329 -0.000000482 19 6 -0.000000642 -0.000000945 -0.000000767 20 6 -0.000000248 -0.000000611 -0.000000417 21 6 -0.000000308 -0.000000818 -0.000000380 22 6 -0.000000270 -0.000001035 -0.000000428 23 6 -0.000000158 -0.000000858 -0.000000350 24 6 -0.000000148 -0.000000606 -0.000000356 25 6 -0.000000120 -0.000000515 -0.000000450 26 6 0.000000532 0.000000326 0.000000388 27 6 0.000000222 0.000000603 0.000000256 28 6 0.000000383 0.000000935 0.000000091 29 6 0.000000276 0.000000954 0.000000572 30 6 0.000000306 0.000000829 0.000000316 31 6 0.000000290 0.000000711 -0.000000144 32 1 -0.000000138 -0.000000051 0.000000858 33 1 0.000000011 0.000000360 0.000000782 34 1 0.000000138 -0.000000148 -0.000000032 35 1 0.000000112 -0.000000013 0.000000010 36 1 -0.000000216 -0.000000713 -0.000000513 37 1 -0.000000325 -0.000000940 -0.000000437 38 1 -0.000000432 -0.000001155 -0.000000510 39 1 -0.000000153 -0.000000468 -0.000000437 40 1 -0.000000057 -0.000000232 -0.000000375 41 1 0.000000297 0.000000499 0.000000248 42 1 0.000000425 0.000001163 0.000000477 43 1 0.000000338 0.000000865 0.000000394 44 1 0.000000095 -0.000000046 0.000000539 45 1 -0.000000044 -0.000000056 0.000000271 46 1 0.000000221 0.000000302 -0.000000419 47 1 0.000000211 0.000000257 -0.000000581 48 1 0.000000256 0.000000521 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001163 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001289 RMS 0.000000163 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= -7.28D-12 DEPred=-2.55D-11 R= 2.86D-01 Trust test= 2.86D-01 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.21576069D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Quartic linear search produced a step of -0.39226. Iteration 1 RMS(Cart)= 0.00000926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 -0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 -0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 -0.00000 0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 0.00000 1.84506 R7 2.54805 -0.00000 -0.00000 0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 -0.00000 0.00000 2.54211 R9 2.72842 -0.00000 -0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 -0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 -0.00000 0.00000 2.46395 R14 2.60298 -0.00000 -0.00000 0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 -0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06245 -0.00000 -0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 -0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 -0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 -0.00000 0.00000 0.00000 2.59091 R30 2.04195 -0.00000 -0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 -0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 -0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 -0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 -0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 -0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 -0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 -0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 -0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 -0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 -0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 -0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 -0.00000 0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 -0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 -0.00000 -0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 -0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 -0.00000 0.00000 1.90088 A17 1.85734 0.00000 -0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 -0.00000 -0.00000 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D82 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D83 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D84 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14116 D85 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 -0.00000 -0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 -0.00000 -0.00000 0.00000 -0.00000 3.13967 D90 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 -0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 -0.00000 0.00000 0.00220 D95 -0.00435 -0.00000 -0.00000 0.00000 0.00000 -0.00435 D96 3.14055 -0.00000 -0.00000 0.00000 -0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 -0.00000 -0.00000 0.00000 -0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 -0.00000 0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 -0.00000 0.00000 3.13970 D105 -0.01312 -0.00000 -0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 -0.00000 -0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 -0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D109 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D114 -0.00011 0.00000 -0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 -0.00000 0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 -0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.339831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963368 7.974709 6.690767 2 9 0 -2.005718 10.809885 2.800678 3 9 0 2.376881 9.376344 -0.045206 4 8 0 1.082203 8.429162 4.468246 5 7 0 1.113721 11.197464 5.094421 6 7 0 2.110718 10.925701 5.960586 7 7 0 2.709679 12.600559 4.564317 8 7 0 -0.487485 7.381426 6.489830 9 7 0 3.762027 4.214159 11.976201 10 6 0 3.041266 11.791807 5.602544 11 6 0 1.488468 12.192832 4.270745 12 6 0 -0.111230 10.433398 5.111891 13 6 0 -0.056029 9.193831 4.178891 14 6 0 -1.351086 8.339118 4.375554 15 6 0 -1.359633 7.114136 3.454092 16 6 0 -1.472871 7.892055 5.805473 17 6 0 -2.183141 7.278359 8.048186 18 6 0 -0.863337 7.033945 7.768630 19 6 0 2.979138 4.695365 11.264636 20 6 0 0.124101 6.441117 8.680366 21 6 0 -0.114190 6.366090 10.060063 22 6 0 0.815955 5.792530 10.910346 23 6 0 2.015211 5.286088 10.390441 24 6 0 2.268738 5.363322 9.014987 25 6 0 1.329046 5.936215 8.173047 26 6 0 0.063081 9.648904 2.729762 27 6 0 1.179769 9.297356 1.971188 28 6 0 1.290966 9.730391 0.659121 29 6 0 0.322970 10.513899 0.051128 30 6 0 -0.795764 10.871920 0.795762 31 6 0 -0.904818 10.438423 2.106538 32 1 0 3.992233 11.844979 6.115402 33 1 0 0.847762 12.585378 3.493324 34 1 0 0.913498 7.994719 5.326201 35 1 0 -2.211901 8.970709 4.138444 36 1 0 -2.733194 7.070702 8.954783 37 1 0 -1.027597 6.774980 10.479590 38 1 0 0.624865 5.741241 11.976799 39 1 0 3.197448 4.972052 8.613619 40 1 0 1.520222 5.990338 7.107174 41 1 0 1.956271 8.687229 2.415417 42 1 0 0.444780 10.833867 -0.977531 43 1 0 -1.585668 11.482747 0.372729 44 1 0 -0.939446 11.086316 4.830987 45 1 0 -0.257544 10.108596 6.143620 46 1 0 -0.475109 6.499509 3.636294 47 1 0 -2.250837 6.507573 3.634411 48 1 0 -1.360412 7.421566 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907964 0.000000 3 F 8.709545 5.418604 0.000000 4 O 4.638186 4.240740 4.790052 0.000000 5 N 5.436646 3.891320 5.597126 2.838412 0.000000 6 N 5.915054 5.190710 6.208131 3.085066 1.348369 7 N 7.622581 5.343398 5.635071 4.478667 2.190152 8 N 2.553890 5.260152 7.408845 2.765587 4.367284 9 N 9.343900 12.687029 13.156026 9.017600 10.155736 10 C 7.197923 5.855482 6.178426 4.053633 2.080111 11 C 6.593020 4.035216 5.229658 3.790682 1.345227 12 C 4.083221 3.012064 5.822690 2.419819 1.443817 13 C 4.030930 2.883121 4.878049 1.401434 2.494205 14 C 2.844725 3.002243 5.875091 2.436718 3.842159 15 C 3.713303 3.808272 5.596804 2.953026 5.047943 16 C 1.735557 4.222138 7.159200 2.933438 4.256969 17 C 1.713547 6.327677 9.523568 4.980240 5.912141 18 C 2.541054 6.343761 8.777350 4.077290 5.328700 19 C 8.184604 11.570424 12.255072 7.983140 9.155797 20 C 3.980310 7.628433 9.477668 4.755233 6.038310 21 C 4.696554 8.719166 10.834368 6.079148 7.036159 22 C 6.070422 9.944968 11.632039 6.965872 7.945248 23 C 6.760363 10.211988 11.214443 6.769181 7.987795 24 C 6.292556 9.303421 9.909749 5.610712 7.123349 25 C 4.977692 7.983461 8.970626 4.472278 6.099593 26 C 5.258506 2.373360 3.623314 2.355569 3.015543 27 C 6.417898 3.622586 2.346308 2.645482 3.656413 28 C 7.586998 4.076726 1.341878 4.030659 4.674998 29 C 7.831495 3.615303 2.349865 4.943024 5.150471 30 C 6.916894 2.342546 3.606890 4.793846 4.714931 31 C 5.596666 1.353438 4.065411 3.682804 3.684846 32 H 7.980628 6.930673 6.830565 4.780084 3.122100 33 H 6.782818 3.431396 5.015706 4.275461 2.135545 34 H 4.110052 4.777577 5.736061 0.976365 3.217357 35 H 2.840964 2.283571 6.222892 3.354573 4.114863 36 H 2.448668 7.237660 10.603239 6.044145 6.836031 37 H 4.420603 8.729425 11.363490 6.582084 7.289969 38 H 6.768007 10.807974 12.681173 7.988270 8.796390 39 H 7.118213 9.743896 9.749173 5.797413 7.448653 40 H 4.920741 7.362485 7.959613 3.619899 5.597372 41 H 6.556612 4.511258 2.589683 2.246041 3.766727 42 H 8.865272 4.503374 2.593572 5.987102 6.119500 43 H 7.356765 2.554236 4.507039 5.763260 5.446325 44 H 4.151764 2.309871 6.139976 3.358439 2.072980 45 H 3.489172 3.837080 6.765942 2.724390 2.041279 46 H 4.206834 4.649770 5.473890 2.615516 5.169265 47 H 3.464318 4.389200 6.571545 3.936616 5.953735 48 H 4.608598 3.471788 4.877945 3.352110 5.254444 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426358 6.416292 0.000000 9 N 9.162928 11.241671 7.628250 0.000000 10 C 1.320702 1.357182 5.717589 9.927928 0.000000 11 C 2.201904 1.320524 5.654941 11.322648 2.084633 12 C 2.428929 3.599160 3.369691 10.039911 3.467599 13 C 3.296757 4.404940 2.968401 10.008633 4.285966 14 C 4.602915 5.889425 2.476518 10.046345 5.720080 15 C 5.731830 6.920457 3.169824 10.357007 6.772323 16 C 4.697784 6.419050 1.303868 8.888698 5.968809 17 C 6.008194 8.025138 2.305287 7.756522 7.324397 18 C 5.221091 7.349915 1.377438 6.859216 6.524960 19 C 8.228255 10.366241 6.483145 1.162239 9.078691 20 C 5.608506 7.846387 2.461029 5.390397 6.827351 21 C 6.522728 8.777588 3.730525 4.829850 7.698362 22 C 7.247481 9.497764 4.874885 3.508082 8.313609 23 C 7.172027 9.376965 5.086127 2.591339 8.142550 24 C 6.347787 8.507672 4.248049 3.509883 7.318947 25 C 5.513707 7.703412 2.867339 4.832066 6.620207 26 C 4.032524 4.368334 4.425234 11.345276 4.659881 27 C 4.408341 4.469462 5.183498 11.515522 4.782698 28 C 5.496025 5.049869 6.532816 12.830092 5.634751 29 C 6.187675 5.515379 7.205977 13.918377 6.311925 30 C 5.926713 5.429395 6.685880 13.787728 6.218853 31 C 4.917782 4.876484 5.360284 12.567066 5.442911 32 H 2.099795 2.149816 6.334933 9.624520 1.081753 33 H 3.230629 2.148021 6.151670 12.269045 3.144841 34 H 3.228999 5.002049 1.921696 8.162674 4.361380 35 H 5.082050 6.130182 3.320911 10.942716 6.139865 36 H 6.876752 8.915177 3.348994 7.712114 8.177453 37 H 6.891945 9.104672 4.071570 5.633662 8.093811 38 H 8.079679 10.312205 5.833898 3.489092 9.114794 39 H 6.607988 8.650369 4.888179 3.492866 7.456542 40 H 5.101094 7.181640 2.519350 5.646940 6.183408 41 H 4.195574 4.527642 4.927262 10.708768 4.579672 42 H 7.135913 6.242039 8.279489 14.920584 7.138401 43 H 6.722924 6.104827 7.446191 14.699346 6.989635 44 H 3.256576 3.959818 4.084390 10.971986 4.115712 45 H 2.511937 4.184315 2.758657 9.215223 3.742741 46 H 5.628500 6.944560 2.986737 9.629652 6.651274 47 H 6.629790 7.911758 3.467917 10.535642 7.733242 48 H 6.080011 6.931682 4.176790 11.319261 6.978182 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788023 2.542724 1.564091 0.000000 15 C 5.879775 3.914627 2.559266 1.532888 0.000000 16 C 5.442573 2.965391 2.519490 1.503118 2.479308 17 C 7.204291 4.782145 4.813011 3.912256 4.670207 18 C 6.661854 4.379521 4.266506 3.668016 4.343728 19 C 10.360918 8.962793 8.925033 8.915561 9.256348 20 C 7.374855 5.359823 5.279503 4.930516 5.474336 21 C 8.368730 6.405264 6.525924 6.142995 6.763841 22 C 9.246645 7.484611 7.592212 7.340619 7.878803 23 C 9.242903 7.673307 7.625210 7.538687 7.927437 24 C 8.352177 6.826717 6.592811 6.594150 6.866875 25 C 7.375543 5.627586 5.337019 5.232399 5.557429 26 C 3.298170 2.514032 1.523567 2.534569 2.995633 27 C 3.710396 3.580683 2.532167 3.620003 3.662515 28 C 4.375666 4.720968 3.806714 4.767384 4.656429 29 C 4.688536 5.079993 4.350247 5.121796 5.096048 30 C 4.363259 4.392022 3.848214 4.420224 4.637414 31 C 3.672813 3.108368 2.562050 3.123247 3.615750 32 H 3.129314 4.453988 5.212206 6.623382 7.622723 33 H 1.081194 2.858399 3.576232 4.862508 5.899883 34 H 4.366776 2.653894 1.922023 2.480057 3.073653 35 H 4.908392 2.738590 2.167764 1.093678 2.154428 36 H 8.123969 5.740230 5.872311 4.948580 5.669758 37 H 8.615884 6.560178 6.818621 6.309550 7.041512 38 H 10.087225 8.347762 8.555195 8.272380 8.857742 39 H 8.597723 7.282565 6.933638 7.070183 7.209454 40 H 6.820357 5.136494 4.617550 4.606834 4.785550 41 H 3.993787 3.820294 2.723204 3.860302 3.814274 42 H 5.520912 6.127853 5.434079 6.172878 6.060659 43 H 5.014883 5.072944 4.697425 5.095100 5.350762 44 H 2.726356 1.091399 2.187958 2.814954 4.224999 45 H 3.301555 1.091499 2.176595 2.730008 4.173122 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834434 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594516 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322950 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941790 3.762217 2.451888 2.423444 25 C 4.157096 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241044 5.752082 10.290044 6.760422 27 C 4.869611 7.232940 6.550392 10.525408 7.367876 28 C 6.123986 8.525266 7.902971 11.860791 8.747643 29 C 6.573552 8.983443 8.548522 12.909428 9.544152 30 C 5.868157 8.211951 7.959617 12.727805 9.090937 31 C 4.526455 6.850058 6.606926 11.486452 7.762238 32 H 6.751965 7.919906 7.032480 8.868932 7.123427 33 H 5.723517 7.622177 7.212801 11.277781 8.073477 34 H 2.436185 4.184680 3.169493 7.100536 3.779848 35 H 2.118643 4.260394 4.329888 9.798371 5.699544 36 H 3.490157 1.080555 2.214651 6.603665 2.938676 37 H 4.826333 2.738685 2.728250 4.582033 2.162193 38 H 6.863801 5.067704 4.646990 2.672758 3.406914 39 H 6.182554 5.881284 4.631995 2.674342 3.407062 40 H 3.777506 4.032294 2.684770 4.592372 2.151113 41 H 4.887105 7.130760 6.272195 9.761655 6.903003 42 H 7.638113 10.050431 9.625274 13.927484 10.614803 43 H 6.513102 8.771915 8.661002 13.621293 9.867024 44 H 3.381933 5.137867 5.005722 9.878836 6.125906 45 H 2.550376 3.917337 3.530031 8.124283 4.475615 46 H 2.764064 4.794661 4.184799 8.566117 5.079874 47 H 2.689894 4.481083 4.392493 9.426403 5.577312 48 H 3.434239 5.704174 5.400072 10.234677 6.522218 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033779 9.075263 9.029450 7.920555 6.709402 27 C 8.700376 9.608575 9.363335 8.141104 7.055679 28 C 10.083188 10.991815 10.722637 9.478809 8.417618 29 C 10.843164 11.851454 11.708760 10.519754 9.377256 30 C 10.324452 11.432526 11.452552 10.358159 9.126901 31 C 8.970370 10.102100 10.183131 9.140830 7.877979 32 H 7.901980 8.349394 8.074876 7.306840 6.799997 33 H 9.095436 10.057634 10.110034 9.201414 8.145109 34 H 5.110579 6.003484 5.847818 4.729489 3.537605 35 H 6.800736 8.070154 8.398355 7.541222 6.166399 36 H 2.928704 4.249048 5.271936 5.285650 4.289518 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253188 9.046736 8.670193 7.395966 6.411848 42 H 11.920652 12.917990 12.746563 11.537074 10.416429 43 H 11.053952 12.214243 12.317445 11.269091 10.005225 44 H 7.092589 8.250104 8.560383 7.781450 6.545148 45 H 5.418987 6.519394 6.815972 6.094626 4.903529 46 H 6.435283 7.421489 7.300177 6.144099 4.914712 47 H 6.773056 7.928161 8.083015 7.119443 5.808720 48 H 7.826866 8.928784 8.928314 7.816185 6.534856 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632365 5.619150 6.445101 7.211843 7.222903 33 H 3.133948 3.638436 4.047233 4.051561 3.593599 34 H 3.193906 3.608861 4.993663 5.875490 5.632472 35 H 2.760413 4.038208 4.995286 5.051055 4.097995 36 H 7.295011 8.309024 9.596136 10.023513 9.207199 37 H 8.337197 9.144821 10.514361 11.160482 10.517375 38 H 10.054508 10.633256 12.018604 12.848776 12.383765 39 H 8.143524 8.179314 9.463113 10.596742 10.577006 40 H 5.888132 6.118057 7.457744 8.466629 8.308282 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736123 3.983705 4.921153 4.976787 4.043470 45 H 3.459559 4.487000 5.711450 6.133492 5.428805 46 H 3.321165 3.652280 4.735100 5.441110 5.223927 47 H 4.005068 4.724221 5.637665 5.959450 5.405801 48 H 2.663180 3.187430 3.925586 4.235474 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483093 0.000000 33 H 3.099052 4.160671 0.000000 34 H 4.432177 4.992589 4.943471 0.000000 35 H 2.826887 7.117659 4.779492 3.483022 0.000000 36 H 7.847482 8.722797 8.547657 5.226737 5.203739 37 H 9.140234 8.363596 9.278233 5.640304 6.814245 38 H 11.037459 9.107731 10.902350 7.027939 8.939604 39 H 9.436732 7.355943 9.471071 5.015981 8.079450 40 H 7.118472 6.432051 7.550276 2.749095 5.623585 41 H 3.368667 5.273179 4.193596 3.168535 4.519164 42 H 3.389583 7.994777 4.818582 6.929465 6.058259 43 H 2.135477 8.013893 4.107978 6.553553 4.569804 44 H 2.800641 5.152354 2.688985 3.638216 2.564089 45 H 4.101924 4.590907 3.792126 2.551076 3.022421 46 H 4.247334 7.394401 6.229625 2.649466 3.061933 47 H 4.426934 8.580160 6.823557 3.884170 2.514479 48 H 3.065674 7.872799 5.720525 3.745640 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306848 0.000000 38 H 4.709205 2.457821 0.000000 39 H 6.300258 4.958166 4.303582 0.000000 40 H 4.761554 4.298864 4.957516 2.473737 0.000000 41 H 8.207775 8.808579 10.093142 7.332174 5.429176 42 H 11.086559 12.243695 13.920558 11.572736 9.485715 43 H 9.717747 11.163474 13.134146 11.540347 9.228535 44 H 6.028962 7.106483 9.059775 8.294964 6.099179 45 H 4.822891 5.523279 7.340191 6.664979 4.587912 46 H 5.806164 6.871086 8.446830 6.371386 4.035791 47 H 5.371792 6.958757 8.857334 7.538843 5.152524 48 H 6.700828 8.106799 9.918421 8.081786 5.696705 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469427 5.976512 4.522259 0.000000 45 H 4.562978 7.192362 6.079094 1.773114 0.000000 46 H 3.491170 6.396892 6.059444 4.762531 4.399946 47 H 4.892506 6.874094 5.986098 4.910848 4.820447 48 H 3.549984 5.132956 4.547085 4.414830 4.733940 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9919736095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2270 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2761. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3152 1479. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000024 -0.000000345 -0.000000407 2 9 0.000000190 0.000000379 0.000000270 3 9 0.000000416 0.000001055 0.000000289 4 8 0.000000005 0.000000189 0.000000111 5 7 0.000000037 0.000000083 0.000000545 6 7 -0.000000179 -0.000000007 0.000000551 7 7 -0.000000027 0.000000261 0.000000926 8 7 -0.000000028 -0.000000143 -0.000000267 9 7 -0.000000389 -0.000001092 -0.000000533 10 6 -0.000000083 0.000000034 0.000000777 11 6 -0.000000043 0.000000246 0.000000791 12 6 -0.000000033 0.000000082 0.000000301 13 6 0.000000063 0.000000107 0.000000050 14 6 0.000000095 0.000000177 -0.000000204 15 6 0.000000170 0.000000322 -0.000000395 16 6 -0.000000066 -0.000000067 -0.000000278 17 6 -0.000000208 -0.000000584 -0.000000397 18 6 -0.000000123 -0.000000423 -0.000000373 19 6 -0.000000288 -0.000000998 -0.000000457 20 6 -0.000000175 -0.000000627 -0.000000370 21 6 -0.000000273 -0.000000809 -0.000000386 22 6 -0.000000358 -0.000000982 -0.000000460 23 6 -0.000000297 -0.000000849 -0.000000485 24 6 -0.000000172 -0.000000595 -0.000000433 25 6 -0.000000142 -0.000000509 -0.000000415 26 6 0.000000212 0.000000553 0.000000161 27 6 0.000000204 0.000000679 0.000000220 28 6 0.000000366 0.000000866 0.000000342 29 6 0.000000371 0.000001004 0.000000303 30 6 0.000000255 0.000000836 0.000000362 31 6 0.000000217 0.000000494 0.000000345 32 1 -0.000000140 -0.000000009 0.000000885 33 1 0.000000044 0.000000352 0.000000787 34 1 0.000000033 0.000000049 -0.000000063 35 1 0.000000102 0.000000200 -0.000000120 36 1 -0.000000227 -0.000000739 -0.000000495 37 1 -0.000000333 -0.000000941 -0.000000429 38 1 -0.000000418 -0.000001180 -0.000000481 39 1 -0.000000139 -0.000000497 -0.000000432 40 1 -0.000000056 -0.000000254 -0.000000377 41 1 0.000000213 0.000000615 0.000000130 42 1 0.000000424 0.000001181 0.000000408 43 1 0.000000294 0.000000879 0.000000386 44 1 -0.000000109 0.000000032 0.000000395 45 1 -0.000000029 -0.000000096 0.000000236 46 1 0.000000187 0.000000311 -0.000000436 47 1 0.000000198 0.000000258 -0.000000563 48 1 0.000000263 0.000000502 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001181 RMS 0.000000451 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 0.000000029 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= 6.82D-12 DEPred=-1.34D-11 R=-5.09D-01 Trust test=-5.09D-01 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.22092602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 -0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 -0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11770 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11195 0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 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-0.00000 -0.00000 0.00122 D121 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.655806D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974692 6.690762 2 9 0 -2.005713 10.809887 2.800685 3 9 0 2.376882 9.376345 -0.045206 4 8 0 1.082204 8.429157 4.468247 5 7 0 1.113724 11.197466 5.094416 6 7 0 2.110728 10.925706 5.960573 7 7 0 2.709671 12.600570 4.564305 8 7 0 -0.487484 7.381428 6.489832 9 7 0 3.762023 4.214160 11.976207 10 6 0 3.041270 11.791817 5.602526 11 6 0 1.488459 12.192839 4.270740 12 6 0 -0.111224 10.433395 5.111895 13 6 0 -0.056026 9.193829 4.178893 14 6 0 -1.351085 8.339119 4.375555 15 6 0 -1.359636 7.114139 3.454091 16 6 0 -1.472870 7.892053 5.805473 17 6 0 -2.183145 7.278343 8.048181 18 6 0 -0.863338 7.033940 7.768629 19 6 0 2.979135 4.695366 11.264640 20 6 0 0.124100 6.441115 8.680367 21 6 0 -0.114188 6.366097 10.060065 22 6 0 0.815955 5.792537 10.910349 23 6 0 2.015208 5.286088 10.390444 24 6 0 2.268733 5.363313 9.014989 25 6 0 1.329041 5.936206 8.173048 26 6 0 0.063085 9.648904 2.729764 27 6 0 1.179772 9.297356 1.971190 28 6 0 1.290968 9.730392 0.659123 29 6 0 0.322972 10.513903 0.051132 30 6 0 -0.795761 10.871923 0.795768 31 6 0 -0.904814 10.438425 2.106543 32 1 0 3.992241 11.844993 6.115377 33 1 0 0.847746 12.585383 3.493326 34 1 0 0.913499 7.994716 5.326203 35 1 0 -2.211898 8.970713 4.138447 36 1 0 -2.733201 7.070677 8.954775 37 1 0 -1.027593 6.774994 10.479591 38 1 0 0.624868 5.741255 11.976803 39 1 0 3.197441 4.972037 8.613622 40 1 0 1.520215 5.990322 7.107174 41 1 0 1.956273 8.687227 2.415417 42 1 0 0.444782 10.833871 -0.977527 43 1 0 -1.585664 11.482752 0.372736 44 1 0 -0.939445 11.086310 4.830998 45 1 0 -0.257529 10.108591 6.143625 46 1 0 -0.475113 6.499509 3.636290 47 1 0 -2.250842 6.507578 3.634409 48 1 0 -1.360415 7.421571 2.405473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436662 3.891312 5.597121 2.838418 0.000000 6 N 5.915078 5.190703 6.208119 3.085070 1.348369 7 N 7.622597 5.343384 5.635065 4.478678 2.190152 8 N 2.553890 5.260148 7.408846 2.765585 4.367287 9 N 9.343900 12.687025 13.156030 9.017600 10.155742 10 C 7.197945 5.855471 6.178413 4.053641 2.080111 11 C 6.593031 4.035202 5.229658 3.790692 1.345227 12 C 4.083232 3.012063 5.822690 2.419819 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875092 2.436718 3.842160 15 C 3.713295 3.808268 5.596804 2.953027 5.047944 16 C 1.735557 4.222136 7.159201 2.933438 4.256974 17 C 1.713547 6.327678 9.523569 4.980242 5.912157 18 C 2.541054 6.343758 8.777351 4.077289 5.328709 19 C 8.184603 11.570420 12.255076 7.983139 9.155803 20 C 3.980310 7.628429 9.477669 4.755232 6.038317 21 C 4.696555 8.719159 10.834367 6.079145 7.036161 22 C 6.070422 9.944962 11.632039 6.965869 7.945250 23 C 6.760362 10.211983 11.214446 6.769180 7.987801 24 C 6.292555 9.303420 9.909755 5.610714 7.123361 25 C 4.977691 7.983460 8.970631 4.472280 6.099606 26 C 5.258509 2.373359 3.623314 2.355569 3.015538 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030660 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150463 30 C 6.916895 2.342547 3.606890 4.793846 4.714922 31 C 5.596668 1.353438 4.065411 3.682803 3.684838 32 H 7.980654 6.930662 6.830548 4.780092 3.122100 33 H 6.782823 3.431379 5.015714 4.275471 2.135545 34 H 4.110055 4.777576 5.736063 0.976365 3.217363 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237663 10.603240 6.044148 6.836051 37 H 4.420604 8.729414 11.363486 6.582079 7.289966 38 H 6.768008 10.807966 12.681172 7.988266 8.796389 39 H 7.118212 9.743897 9.749181 5.797417 7.448667 40 H 4.920739 7.362488 7.959621 3.619905 5.597390 41 H 6.556614 4.511258 2.589683 2.246043 3.766726 42 H 8.865273 4.503374 2.593573 5.987103 6.119492 43 H 7.356766 2.554236 4.507039 5.763260 5.446315 44 H 4.151766 2.309872 6.139982 3.358440 2.072981 45 H 3.489193 3.837084 6.765939 2.724385 2.041279 46 H 4.206826 4.649766 5.473890 2.615517 5.169268 47 H 3.464305 4.389196 6.571546 3.936616 5.953736 48 H 4.608591 3.471785 4.877946 3.352112 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162941 11.241691 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927949 0.000000 11 C 2.201903 1.320524 5.654944 11.322660 2.084632 12 C 2.428929 3.599160 3.369686 10.039906 3.467600 13 C 3.296757 4.404942 2.968398 10.008632 4.285968 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731834 6.920460 3.169829 10.357014 6.772327 16 C 4.697796 6.419057 1.303868 8.888699 5.968820 17 C 6.008220 8.025157 2.305287 7.756521 7.324424 18 C 5.221109 7.349929 1.377438 6.859215 6.524980 19 C 8.228268 10.366261 6.483145 1.162239 9.078712 20 C 5.608523 7.846403 2.461030 5.390397 6.827371 21 C 6.522739 8.777598 3.730524 4.829850 7.698377 22 C 7.247492 9.497776 4.874885 3.508082 8.313625 23 C 7.172041 9.376984 5.086128 2.591339 8.142571 24 C 6.347806 8.507697 4.248051 3.509883 7.318974 25 C 5.513728 7.703436 2.867342 4.832066 6.620234 26 C 4.032517 4.368328 4.425232 11.345276 4.659874 27 C 4.408332 4.469459 5.183497 11.515523 4.782689 28 C 5.496013 5.049860 6.532816 12.830094 5.634738 29 C 6.187661 5.515364 7.205976 13.918378 6.311908 30 C 5.926701 5.429378 6.685877 13.787728 6.218837 31 C 4.917773 4.876471 5.360281 12.567065 5.442899 32 H 2.099795 2.149816 6.334947 9.624549 1.081753 33 H 3.230629 2.148021 6.151669 12.269054 3.144841 34 H 3.229007 5.002061 1.921694 8.162674 4.361392 35 H 5.082051 6.130177 3.320910 10.942716 6.139864 36 H 6.876783 8.915201 3.348994 7.712112 8.177484 37 H 6.891951 9.104674 4.071567 5.633663 8.093820 38 H 8.079686 10.312213 5.833896 3.489092 9.114806 39 H 6.608009 8.650399 4.888182 3.492866 7.456573 40 H 5.101120 7.181669 2.519354 5.646940 6.183439 41 H 4.195567 4.527646 4.927263 10.708771 4.579668 42 H 7.135898 6.242022 8.279488 14.920586 7.138383 43 H 6.722912 6.104807 7.446188 14.699345 6.989617 44 H 3.256577 3.959818 4.084379 10.971976 4.115712 45 H 2.511937 4.184314 2.758651 9.215212 3.742741 46 H 5.628507 6.944567 2.986743 9.629660 6.651282 47 H 6.629796 7.911760 3.467922 10.535649 7.733247 48 H 6.080012 6.931680 4.176794 11.319267 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788022 2.542723 1.564091 0.000000 15 C 5.879775 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204305 4.782153 4.813014 3.912257 4.670203 18 C 6.661863 4.379521 4.266506 3.668016 4.343729 19 C 10.360929 8.962789 8.925031 8.915562 9.256353 20 C 7.374864 5.359820 5.279502 4.930517 5.474339 21 C 8.368732 6.405256 6.525920 6.142994 6.763844 22 C 9.246649 7.484604 7.592209 7.340618 7.878808 23 C 9.242913 7.673302 7.625209 7.538688 7.927442 24 C 8.352194 6.826717 6.592812 6.594153 6.866880 25 C 7.375559 5.627587 5.337021 5.232401 5.557433 26 C 3.298167 2.514032 1.523566 2.534569 2.995633 27 C 3.710397 3.580682 2.532167 3.620004 3.662516 28 C 4.375663 4.720968 3.806714 4.767384 4.656429 29 C 4.688526 5.079993 4.350247 5.121795 5.096047 30 C 4.363246 4.392021 3.848213 4.420222 4.637411 31 C 3.672802 3.108368 2.562049 3.123245 3.615747 32 H 3.129313 4.453988 5.212207 6.623387 7.622729 33 H 1.081193 2.858399 3.576234 4.862504 5.899880 34 H 4.366785 2.653892 1.922023 2.480058 3.073656 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123986 5.740241 5.872315 4.948580 5.669752 37 H 8.615880 6.560167 6.818614 6.309547 7.041514 38 H 10.087225 8.347752 8.555190 8.272379 8.857747 39 H 8.597744 7.282567 6.933642 7.070187 7.209460 40 H 6.820380 5.136501 4.617556 4.606838 4.785554 41 H 3.993793 3.820294 2.723205 3.860303 3.814277 42 H 5.520902 6.127853 5.434079 6.172877 6.060657 43 H 5.014867 5.072943 4.697424 5.095097 5.350759 44 H 2.726356 1.091399 2.187958 2.814948 4.224995 45 H 3.301554 1.091499 2.176595 2.730012 4.173125 46 H 6.055753 4.217260 2.780181 2.167488 1.092404 47 H 6.834433 4.708818 3.511356 2.171037 1.093014 48 H 5.861767 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772468 2.451256 2.423249 23 C 6.322951 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290044 6.760422 27 C 4.869611 7.232942 6.550393 10.525410 7.367877 28 C 6.123986 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983444 8.548522 12.909428 9.544152 30 C 5.868156 8.211952 7.959615 12.727804 9.090936 31 C 4.526453 6.850059 6.606925 11.486450 7.762236 32 H 6.751978 7.919937 7.032504 8.868960 7.123453 33 H 5.723516 7.622184 7.212805 11.277789 8.073481 34 H 2.436186 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738688 2.728250 4.582033 2.162193 38 H 6.863800 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631995 2.674342 3.407062 40 H 3.777508 4.032291 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761658 6.903005 42 H 7.638113 10.050432 9.625274 13.927486 10.614803 43 H 6.513100 8.771915 8.661000 13.621292 9.867022 44 H 3.381926 5.137866 5.005714 9.878826 6.125897 45 H 2.550381 3.917351 3.530032 8.124273 4.475610 46 H 2.764064 4.794657 4.184800 8.566125 5.079879 47 H 2.689893 4.481076 4.392493 9.426410 5.577316 48 H 3.434239 5.704170 5.400073 10.234683 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033775 9.075260 9.029450 7.920557 6.709404 27 C 8.700374 9.608573 9.363336 8.141108 7.055682 28 C 10.083186 10.991814 10.722638 9.478813 8.417622 29 C 10.843161 11.851452 11.708761 10.519757 9.377260 30 C 10.324447 11.432521 11.452551 10.358161 9.126903 31 C 8.970365 10.102095 10.183129 9.140831 7.877980 32 H 7.902001 8.349417 8.074905 7.306873 6.800030 33 H 9.095433 10.057634 10.110041 9.201427 8.145122 34 H 5.110576 6.003482 5.847817 4.729491 3.537607 35 H 6.800733 8.070153 8.398355 7.541224 6.166401 36 H 2.928707 4.249049 5.271934 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253187 9.046736 8.670195 7.395971 6.411853 42 H 11.920649 12.917988 12.746564 11.537078 10.416432 43 H 11.053947 12.214238 12.317443 11.269093 10.005226 44 H 7.092574 8.250089 8.560374 7.781445 6.545144 45 H 5.418977 6.519383 6.815963 6.094620 4.903526 46 H 6.435289 7.421495 7.300184 6.144106 4.914718 47 H 6.773061 7.928167 8.083021 7.119448 5.808724 48 H 7.826869 8.928788 8.928319 7.816191 6.534861 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632357 5.619139 6.445085 7.211824 7.222885 33 H 3.133948 3.638443 4.047237 4.051557 3.593588 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295014 8.309026 9.596138 10.023515 9.207201 37 H 8.337190 9.144816 10.514356 11.160475 10.517367 38 H 10.054503 10.633253 12.018601 12.848771 12.383759 39 H 8.143528 8.179320 9.463119 10.596748 10.577011 40 H 5.888138 6.118064 7.457751 8.466635 8.308287 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976793 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005067 4.724221 5.637666 5.959449 5.405798 48 H 2.663180 3.187432 3.925586 4.235473 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483080 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432176 4.992602 4.943479 0.000000 35 H 2.826885 7.117660 4.779481 3.483023 0.000000 36 H 7.847484 8.722834 8.547666 5.226740 5.203741 37 H 9.140226 8.363610 9.278223 5.640299 6.814240 38 H 11.037453 9.107750 10.902346 7.027935 8.939601 39 H 9.436735 7.355980 9.471090 5.015984 8.079453 40 H 7.118476 6.432087 7.550295 2.749102 5.623589 41 H 3.368667 5.273173 4.193607 3.168537 4.519165 42 H 3.389583 7.994755 4.818578 6.929466 6.058258 43 H 2.135477 8.013873 4.107962 6.553552 4.569802 44 H 2.800645 5.152354 2.688985 3.638212 2.564082 45 H 4.101926 4.590907 3.792126 2.551069 3.022427 46 H 4.247332 7.394411 6.229627 2.649470 3.061933 47 H 4.426931 8.580167 6.823552 3.884173 2.514479 48 H 3.065671 7.872800 5.720521 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306857 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300253 4.958166 4.303582 0.000000 40 H 4.761549 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808575 10.093141 7.332181 5.429184 42 H 11.086561 12.243689 13.920554 11.572742 9.485722 43 H 9.717749 11.163465 13.134139 11.540351 9.228539 44 H 6.028964 7.106463 9.059758 8.294963 6.099181 45 H 4.822908 5.523266 7.340178 6.664975 4.587913 46 H 5.806158 6.871090 8.446837 6.371393 4.035795 47 H 5.371782 6.958761 8.857341 7.538848 5.152526 48 H 6.700823 8.106800 9.918426 8.081793 5.696710 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976518 4.522263 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491172 6.396891 6.059441 4.762528 4.399948 47 H 4.892508 6.874093 5.986095 4.910842 4.820452 48 H 3.549987 5.132954 4.547082 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916974597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000016 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3190. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2415 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3190. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3254 486. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000048 -0.000000301 -0.000000330 2 9 0.000000208 0.000000394 0.000000151 3 9 0.000000421 0.000001064 0.000000286 4 8 0.000000120 0.000000246 -0.000000007 5 7 -0.000000081 0.000000299 0.000000366 6 7 0.000000072 -0.000000123 0.000000739 7 7 -0.000000324 0.000000150 0.000000798 8 7 -0.000000022 -0.000000231 -0.000000313 9 7 -0.000000353 -0.000001097 -0.000000512 10 6 -0.000000141 -0.000000013 0.000000917 11 6 0.000000117 0.000000360 0.000000678 12 6 -0.000000018 -0.000000051 0.000000316 13 6 0.000000072 0.000000214 0.000000037 14 6 0.000000049 0.000000177 -0.000000143 15 6 0.000000179 0.000000330 -0.000000372 16 6 -0.000000102 -0.000000153 -0.000000257 17 6 -0.000000189 -0.000000500 -0.000000482 18 6 -0.000000105 -0.000000510 -0.000000287 19 6 -0.000000432 -0.000000930 -0.000000576 20 6 -0.000000186 -0.000000576 -0.000000416 21 6 -0.000000289 -0.000000868 -0.000000419 22 6 -0.000000275 -0.000001015 -0.000000484 23 6 -0.000000255 -0.000000861 -0.000000451 24 6 -0.000000206 -0.000000587 -0.000000374 25 6 -0.000000079 -0.000000484 -0.000000373 26 6 0.000000250 0.000000492 0.000000080 27 6 0.000000179 0.000000670 0.000000279 28 6 0.000000387 0.000000839 0.000000378 29 6 0.000000348 0.000001004 0.000000296 30 6 0.000000202 0.000000829 0.000000421 31 6 0.000000131 0.000000618 0.000000365 32 1 -0.000000130 -0.000000020 0.000000897 33 1 0.000000074 0.000000343 0.000000830 34 1 0.000000016 0.000000015 -0.000000003 35 1 0.000000119 0.000000150 -0.000000099 36 1 -0.000000224 -0.000000708 -0.000000461 37 1 -0.000000353 -0.000000952 -0.000000420 38 1 -0.000000431 -0.000001184 -0.000000497 39 1 -0.000000155 -0.000000470 -0.000000425 40 1 -0.000000052 -0.000000253 -0.000000377 41 1 0.000000225 0.000000612 0.000000142 42 1 0.000000433 0.000001184 0.000000399 43 1 0.000000303 0.000000875 0.000000374 44 1 -0.000000024 0.000000115 0.000000356 45 1 -0.000000110 -0.000000172 0.000000291 46 1 0.000000206 0.000000305 -0.000000433 47 1 0.000000212 0.000000268 -0.000000567 48 1 0.000000265 0.000000506 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001184 RMS 0.000000453 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 0.000000034 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -3.00D-11 DEPred=-4.66D-12 R= 6.45D+00 Trust test= 6.45D+00 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.06653574D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 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-3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 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=-3.439175D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963368 7.974709 6.690769 2 9 0 -2.005715 10.809883 2.800680 3 9 0 2.376884 9.376343 -0.045204 4 8 0 1.082204 8.429161 4.468249 5 7 0 1.113723 11.197469 5.094415 6 7 0 2.110724 10.925713 5.960577 7 7 0 2.709673 12.600568 4.564300 8 7 0 -0.487484 7.381428 6.489833 9 7 0 3.762022 4.214148 11.976201 10 6 0 3.041267 11.791821 5.602529 11 6 0 1.488462 12.192836 4.270734 12 6 0 -0.111226 10.433398 5.111893 13 6 0 -0.056027 9.193830 4.178893 14 6 0 -1.351085 8.339120 4.375557 15 6 0 -1.359635 7.114138 3.454095 16 6 0 -1.472870 7.892057 5.805476 17 6 0 -2.183142 7.278358 8.048188 18 6 0 -0.863337 7.033945 7.768632 19 6 0 2.979134 4.695357 11.264636 20 6 0 0.124100 6.441115 8.680368 21 6 0 -0.114193 6.366082 10.060064 22 6 0 0.815950 5.792519 10.910346 23 6 0 2.015208 5.286082 10.390442 24 6 0 2.268738 5.363322 9.014988 25 6 0 1.329046 5.936217 8.173049 26 6 0 0.063084 9.648903 2.729764 27 6 0 1.179772 9.297355 1.971190 28 6 0 1.290969 9.730389 0.659123 29 6 0 0.322972 10.513898 0.051130 30 6 0 -0.795762 10.871918 0.795764 31 6 0 -0.904815 10.438422 2.106540 32 1 0 3.992236 11.844999 6.115383 33 1 0 0.847752 12.585377 3.493314 34 1 0 0.913499 7.994718 5.326204 35 1 0 -2.211899 8.970713 4.138447 36 1 0 -2.733196 7.070699 8.954784 37 1 0 -1.027603 6.774969 10.479591 38 1 0 0.624858 5.741225 11.976799 39 1 0 3.197450 4.972056 8.613621 40 1 0 1.520224 5.990345 7.107177 41 1 0 1.956275 8.687229 2.415419 42 1 0 0.444782 10.833865 -0.977529 43 1 0 -1.585666 11.482745 0.372731 44 1 0 -0.939446 11.086313 4.830994 45 1 0 -0.257532 10.108596 6.143623 46 1 0 -0.475112 6.499510 3.636296 47 1 0 -2.250840 6.507577 3.634415 48 1 0 -1.360414 7.421568 2.405477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907963 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638187 4.240739 4.790053 0.000000 5 N 5.436653 3.891315 5.597120 2.838416 0.000000 6 N 5.915066 5.190706 6.208123 3.085072 1.348369 7 N 7.622587 5.343388 5.635061 4.478674 2.190152 8 N 2.553890 5.260150 7.408846 2.765587 4.367290 9 N 9.343900 12.687028 13.156027 9.017600 10.155749 10 C 7.197934 5.855475 6.178416 4.053641 2.080111 11 C 6.593023 4.035206 5.229651 3.790687 1.345227 12 C 4.083224 3.012064 5.822689 2.419819 1.443817 13 C 4.030931 2.883120 4.878049 1.401433 2.494206 14 C 2.844725 3.002240 5.875093 2.436718 3.842160 15 C 3.713300 3.808267 5.596807 2.953027 5.047944 16 C 1.735557 4.222135 7.159201 2.933438 4.256973 17 C 1.713547 6.327676 9.523569 4.980240 5.912150 18 C 2.541054 6.343759 8.777351 4.077289 5.328709 19 C 8.184604 11.570424 12.255073 7.983140 9.155810 20 C 3.980310 7.628431 9.477669 4.755233 6.038320 21 C 4.696554 8.719167 10.834370 6.079150 7.036174 22 C 6.070422 9.944969 11.632042 6.965873 7.945263 23 C 6.760363 10.211987 11.214444 6.769181 7.987808 24 C 6.292556 9.303418 9.909749 5.610710 7.123358 25 C 4.977692 7.983458 8.970625 4.472275 6.099600 26 C 5.258507 2.373359 3.623314 2.355569 3.015539 27 C 6.417899 3.622585 2.346308 2.645483 3.656409 28 C 7.586998 4.076726 1.341879 4.030659 4.674992 29 C 7.831495 3.615303 2.349865 4.943025 5.150464 30 C 6.916893 2.342546 3.606890 4.793846 4.714924 31 C 5.596666 1.353438 4.065411 3.682804 3.684840 32 H 7.980641 6.930666 6.830553 4.780093 3.122100 33 H 6.782817 3.431383 5.015701 4.275464 2.135545 34 H 4.110052 4.777576 5.736062 0.976366 3.217363 35 H 2.840964 2.283567 6.222893 3.354573 4.114860 36 H 2.448668 7.237660 10.603240 6.044146 6.836042 37 H 4.420603 8.729427 11.363493 6.582087 7.289986 38 H 6.768007 10.807977 12.681176 7.988272 8.796408 39 H 7.118213 9.743892 9.749171 5.797409 7.448658 40 H 4.920741 7.362480 7.959611 3.619893 5.597374 41 H 6.556614 4.511258 2.589683 2.246042 3.766724 42 H 8.865272 4.503374 2.593573 5.987103 6.119493 43 H 7.356764 2.554236 4.507039 5.763260 5.446318 44 H 4.151759 2.309873 6.139980 3.358439 2.072981 45 H 3.489182 3.837084 6.765938 2.724385 2.041279 46 H 4.206832 4.649766 5.473892 2.615517 5.169267 47 H 3.464314 4.389196 6.571548 3.936616 5.953736 48 H 4.608596 3.471783 4.877949 3.352112 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426370 6.416301 0.000000 9 N 9.162948 11.241697 7.628250 0.000000 10 C 1.320702 1.357182 5.717601 9.927956 0.000000 11 C 2.201904 1.320524 5.654946 11.322666 2.084633 12 C 2.428929 3.599160 3.369690 10.039913 3.467600 13 C 3.296759 4.404940 2.968400 10.008633 4.285968 14 C 4.602920 5.889424 2.476518 10.046345 5.720084 15 C 5.731836 6.920458 3.169825 10.357007 6.772327 16 C 4.697794 6.419054 1.303868 8.888699 5.968817 17 C 6.008211 8.025149 2.305287 7.756522 7.324414 18 C 5.221107 7.349928 1.377439 6.859215 6.524977 19 C 8.228276 10.366266 6.483145 1.162239 9.078718 20 C 5.608525 7.846404 2.461030 5.390397 6.827372 21 C 6.522751 8.777611 3.730526 4.829849 7.698389 22 C 7.247505 9.497790 4.874886 3.508082 8.313639 23 C 7.172047 9.376988 5.086127 2.591338 8.142576 24 C 6.347802 8.507689 4.248049 3.509883 7.318967 25 C 5.513721 7.703426 2.867339 4.832066 6.620224 26 C 4.032521 4.368328 4.425233 11.345277 4.659877 27 C 4.408336 4.469455 5.183498 11.515522 4.782691 28 C 5.496018 5.049857 6.532817 12.830093 5.634741 29 C 6.187666 5.515364 7.205977 13.918377 6.311913 30 C 5.926706 5.429380 6.685878 13.787729 6.218842 31 C 4.917777 4.876473 5.360283 12.567066 5.442903 32 H 2.099795 2.149816 6.334948 9.624556 1.081753 33 H 3.230629 2.148021 6.151671 12.269059 3.144841 34 H 3.229010 5.002059 1.921695 8.162675 4.361392 35 H 5.082051 6.130177 3.320911 10.942716 6.139864 36 H 6.876770 8.915190 3.348994 7.712114 8.177471 37 H 6.891970 9.104696 4.071571 5.633662 8.093840 38 H 8.079705 10.312234 5.833898 3.489092 9.114827 39 H 6.607999 8.650383 4.888179 3.492866 7.456559 40 H 5.101102 7.181647 2.519349 5.646940 6.183418 41 H 4.195570 4.527640 4.927263 10.708769 4.579669 42 H 7.135903 6.242023 8.279489 14.920585 7.138387 43 H 6.722916 6.104811 7.446189 14.699346 6.989622 44 H 3.256576 3.959819 4.084384 10.971985 4.115712 45 H 2.511935 4.184314 2.758657 9.215221 3.742740 46 H 5.628508 6.944563 2.986738 9.629652 6.651282 47 H 6.629796 7.911758 3.467917 10.535641 7.733247 48 H 6.080014 6.931679 4.176791 11.319261 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559266 1.532888 0.000000 16 C 5.442575 2.965392 2.519490 1.503118 2.479308 17 C 7.204299 4.782148 4.813013 3.912256 4.670205 18 C 6.661862 4.379523 4.266507 3.668016 4.343727 19 C 10.360935 8.962795 8.925033 8.915561 9.256347 20 C 7.374866 5.359824 5.279504 4.930516 5.474336 21 C 8.368746 6.405269 6.525926 6.142996 6.763840 22 C 9.246663 7.484616 7.592215 7.340619 7.878802 23 C 9.242918 7.673309 7.625211 7.538687 7.927436 24 C 8.352188 6.826716 6.592810 6.594150 6.866875 25 C 7.375551 5.627584 5.337017 5.232398 5.557430 26 C 3.298164 2.514032 1.523566 2.534569 2.995633 27 C 3.710391 3.580682 2.532167 3.620004 3.662517 28 C 4.375658 4.720967 3.806714 4.767385 4.656430 29 C 4.688524 5.079993 4.350247 5.121796 5.096048 30 C 4.363246 4.392022 3.848213 4.420222 4.637412 31 C 3.672803 3.108368 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212209 6.623387 7.622730 33 H 1.081193 2.858399 3.576230 4.862502 5.899877 34 H 4.366783 2.653893 1.922023 2.480057 3.073654 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123978 5.740234 5.872313 4.948580 5.669756 37 H 8.615902 6.560186 6.818625 6.309551 7.041510 38 H 10.087246 8.347769 8.555198 8.272381 8.857741 39 H 8.597731 7.282561 6.933635 7.070182 7.209455 40 H 6.820360 5.136488 4.617546 4.606833 4.785551 41 H 3.993785 3.820293 2.723204 3.860304 3.814278 42 H 5.520900 6.127853 5.434079 6.172878 6.060659 43 H 5.014870 5.072944 4.697424 5.095098 5.350759 44 H 2.726357 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176595 2.730011 4.173125 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719759 3.026622 2.501583 3.716314 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941791 3.762217 2.451888 2.423444 25 C 4.157096 3.761967 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752083 10.290044 6.760423 27 C 4.869612 7.232941 6.550393 10.525409 7.367877 28 C 6.123987 8.525267 7.902972 11.860791 8.747644 29 C 6.573552 8.983443 8.548522 12.909428 9.544153 30 C 5.868156 8.211951 7.959616 12.727805 9.090937 31 C 4.526453 6.850058 6.606926 11.486452 7.762238 32 H 6.751976 7.919926 7.032501 8.868967 7.123453 33 H 5.723515 7.622180 7.212805 11.277795 8.073484 34 H 2.436185 4.184680 3.169493 7.100536 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699544 36 H 3.490157 1.080555 2.214651 6.603665 2.938677 37 H 4.826334 2.738684 2.728250 4.582033 2.162193 38 H 6.863802 5.067704 4.646990 2.672758 3.406914 39 H 6.182554 5.881284 4.631995 2.674342 3.407062 40 H 3.777506 4.032294 2.684770 4.592372 2.151113 41 H 4.887107 7.130762 6.272196 9.761656 6.903005 42 H 7.638113 10.050431 9.625274 13.927485 10.614804 43 H 6.513100 8.771914 8.661001 13.621293 9.867024 44 H 3.381927 5.137863 5.005717 9.878834 6.125902 45 H 2.550380 3.917345 3.530034 8.124281 4.475615 46 H 2.764064 4.794659 4.184799 8.566117 5.079875 47 H 2.689893 4.481080 4.392491 9.426402 5.577311 48 H 3.434239 5.704172 5.400071 10.234677 6.522218 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033781 9.075265 9.029451 7.920553 6.709400 27 C 8.700378 9.608577 9.363336 8.141103 7.055677 28 C 10.083191 10.991817 10.722637 9.478808 8.417617 29 C 10.843166 11.851456 11.708761 10.519752 9.377255 30 C 10.324453 11.432527 11.452552 10.358158 9.126899 31 C 8.970372 10.102101 10.183131 9.140828 7.877976 32 H 7.902012 8.349430 8.074909 7.306866 6.800020 33 H 9.095447 10.057648 10.110046 9.201421 8.145114 34 H 5.110581 6.003486 5.847818 4.729487 3.537603 35 H 6.800737 8.070155 8.398355 7.541222 6.166398 36 H 2.928704 4.249048 5.271936 5.285651 4.289519 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253191 9.046738 8.670194 7.395965 6.411847 42 H 11.920654 12.917992 12.746564 11.537073 10.416427 43 H 11.053954 12.214244 12.317445 11.269089 10.005222 44 H 7.092588 8.250103 8.560381 7.781445 6.545142 45 H 5.418991 6.519397 6.815971 6.094621 4.903524 46 H 6.435282 7.421488 7.300177 6.144100 4.914714 47 H 6.773053 7.928158 8.083014 7.119443 5.808721 48 H 7.826865 8.928783 8.928314 7.816186 6.534857 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632361 5.619143 6.445090 7.211830 7.222891 33 H 3.133942 3.638432 4.047226 4.051549 3.593585 34 H 3.193906 3.608862 4.993664 5.875491 5.632471 35 H 2.760413 4.038209 4.995286 5.051054 4.097994 36 H 7.295012 8.309025 9.596137 10.023514 9.207199 37 H 8.337201 9.144824 10.514365 11.160485 10.517378 38 H 10.054511 10.633259 12.018607 12.848779 12.383768 39 H 8.143520 8.179311 9.463110 10.596739 10.577003 40 H 5.888128 6.118054 7.457740 8.466625 8.308277 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983709 4.921157 4.976792 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652281 4.735101 5.441109 5.223925 47 H 4.005068 4.724223 5.637667 5.959450 5.405799 48 H 2.663181 3.187434 3.925588 4.235474 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483085 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992603 4.943476 0.000000 35 H 2.826885 7.117660 4.779482 3.483022 0.000000 36 H 7.847482 8.722819 8.547661 5.226738 5.203740 37 H 9.140237 8.363629 9.278246 5.640306 6.814246 38 H 11.037462 9.107771 10.902367 7.027941 8.939605 39 H 9.436728 7.355965 9.471076 5.015978 8.079449 40 H 7.118467 6.432066 7.550276 2.749089 5.623584 41 H 3.368667 5.273175 4.193595 3.168536 4.519166 42 H 3.389583 7.994762 4.818570 6.929466 6.058259 43 H 2.135477 8.013880 4.107963 6.553552 4.569802 44 H 2.800645 5.152354 2.688988 3.638214 2.564083 45 H 4.101926 4.590906 3.792127 2.551071 3.022426 46 H 4.247332 7.394411 6.229622 2.649467 3.061933 47 H 4.426932 8.580167 6.823550 3.884170 2.514479 48 H 3.065671 7.872802 5.720517 3.745642 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306847 0.000000 38 H 4.709204 2.457821 0.000000 39 H 6.300258 4.958166 4.303582 0.000000 40 H 4.761555 4.298864 4.957516 2.473736 0.000000 41 H 8.207777 8.808582 10.093146 7.332171 5.429172 42 H 11.086560 12.243698 13.920561 11.572733 9.485712 43 H 9.717747 11.163476 13.134148 11.540344 9.228530 44 H 6.028959 7.106484 9.059776 8.294958 6.099171 45 H 4.822899 5.523287 7.340196 6.664971 4.587902 46 H 5.806162 6.871085 8.446829 6.371388 4.035793 47 H 5.371788 6.958753 8.857331 7.538845 5.152527 48 H 6.700826 8.106798 9.918421 8.081788 5.696706 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469430 5.976517 4.522263 0.000000 45 H 4.562973 7.192362 6.079097 1.773114 0.000000 46 H 3.491174 6.396892 6.059441 4.762529 4.399947 47 H 4.892510 6.874094 5.986095 4.910843 4.820451 48 H 3.549989 5.132956 4.547082 4.414828 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917851124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000019 0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 65. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2944 2780. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 65. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2936 903. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000124 -0.000000337 -0.000000347 2 9 0.000000026 0.000000461 0.000000321 3 9 0.000000349 0.000001064 0.000000356 4 8 0.000000053 0.000000153 0.000000077 5 7 -0.000000145 -0.000000180 0.000000676 6 7 -0.000000266 0.000000080 0.000000402 7 7 0.000000242 0.000000348 0.000001026 8 7 -0.000000049 -0.000000200 -0.000000226 9 7 -0.000000378 -0.000001083 -0.000000524 10 6 -0.000000068 0.000000074 0.000000704 11 6 -0.000000071 0.000000141 0.000000898 12 6 0.000000001 0.000000137 0.000000325 13 6 0.000000085 0.000000249 0.000000194 14 6 0.000000112 0.000000153 -0.000000161 15 6 0.000000204 0.000000307 -0.000000387 16 6 0.000000078 -0.000000113 -0.000000221 17 6 -0.000000132 -0.000000593 -0.000000396 18 6 -0.000000174 -0.000000394 -0.000000435 19 6 -0.000000265 -0.000001034 -0.000000443 20 6 -0.000000208 -0.000000591 -0.000000379 21 6 -0.000000307 -0.000000847 -0.000000439 22 6 -0.000000383 -0.000000939 -0.000000433 23 6 -0.000000310 -0.000000837 -0.000000440 24 6 -0.000000163 -0.000000605 -0.000000494 25 6 -0.000000165 -0.000000445 -0.000000432 26 6 0.000000102 0.000000465 0.000000315 27 6 0.000000332 0.000000638 0.000000116 28 6 0.000000253 0.000001005 0.000000151 29 6 0.000000348 0.000000953 0.000000469 30 6 0.000000418 0.000000794 0.000000230 31 6 0.000000276 0.000000578 0.000000089 32 1 -0.000000157 -0.000000013 0.000000860 33 1 -0.000000022 0.000000417 0.000000704 34 1 0.000000039 0.000000060 -0.000000108 35 1 0.000000062 0.000000183 -0.000000123 36 1 -0.000000212 -0.000000725 -0.000000537 37 1 -0.000000305 -0.000000950 -0.000000429 38 1 -0.000000408 -0.000001171 -0.000000474 39 1 -0.000000121 -0.000000514 -0.000000434 40 1 -0.000000063 -0.000000281 -0.000000359 41 1 0.000000245 0.000000568 0.000000177 42 1 0.000000415 0.000001159 0.000000485 43 1 0.000000318 0.000000859 0.000000415 44 1 -0.000000016 0.000000059 0.000000383 45 1 -0.000000088 -0.000000128 0.000000190 46 1 0.000000195 0.000000310 -0.000000426 47 1 0.000000182 0.000000250 -0.000000563 48 1 0.000000262 0.000000516 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001171 RMS 0.000000454 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 0.000000040 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 1.64D-11 DEPred=-3.44D-12 R=-4.76D+00 Trust test=-4.76D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.51210508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 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0.00000 3.14116 D85 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.196655D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.974688 6.690760 2 9 0 -2.005712 10.809889 2.800685 3 9 0 2.376882 9.376345 -0.045205 4 8 0 1.082202 8.429155 4.468246 5 7 0 1.113725 11.197463 5.094418 6 7 0 2.110729 10.925701 5.960574 7 7 0 2.709673 12.600566 4.564308 8 7 0 -0.487485 7.381427 6.489831 9 7 0 3.762027 4.214170 11.976208 10 6 0 3.041271 11.791811 5.602528 11 6 0 1.488461 12.192836 4.270744 12 6 0 -0.111224 10.433393 5.111896 13 6 0 -0.056027 9.193828 4.178893 14 6 0 -1.351087 8.339119 4.375554 15 6 0 -1.359638 7.114140 3.454089 16 6 0 -1.472872 7.892051 5.805472 17 6 0 -2.183146 7.278339 8.048179 18 6 0 -0.863339 7.033938 7.768627 19 6 0 2.979138 4.695373 11.264641 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114188 6.366098 10.060064 22 6 0 0.815957 5.792541 10.910349 23 6 0 2.015210 5.286093 10.390444 24 6 0 2.268734 5.363317 9.014989 25 6 0 1.329042 5.936207 8.173047 26 6 0 0.063084 9.648904 2.729765 27 6 0 1.179771 9.297355 1.971190 28 6 0 1.290968 9.730392 0.659124 29 6 0 0.322973 10.513905 0.051133 30 6 0 -0.795759 10.871926 0.795769 31 6 0 -0.904814 10.438427 2.106543 32 1 0 3.992243 11.844984 6.115378 33 1 0 0.847747 12.585383 3.493330 34 1 0 0.913498 7.994713 5.326202 35 1 0 -2.211900 8.970713 4.138447 36 1 0 -2.733202 7.070673 8.954773 37 1 0 -1.027594 6.774995 10.479589 38 1 0 0.624869 5.741260 11.976803 39 1 0 3.197443 4.972042 8.613622 40 1 0 1.520215 5.990322 7.107173 41 1 0 1.956272 8.687226 2.415417 42 1 0 0.444784 10.833874 -0.977525 43 1 0 -1.585662 11.482756 0.372737 44 1 0 -0.939445 11.086310 4.831000 45 1 0 -0.257529 10.108588 6.143626 46 1 0 -0.475116 6.499509 3.636287 47 1 0 -2.250844 6.507579 3.634407 48 1 0 -1.360418 7.421573 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436664 3.891313 5.597121 2.838417 0.000000 6 N 5.915079 5.190704 6.208117 3.085069 1.348369 7 N 7.622598 5.343384 5.635065 4.478678 2.190153 8 N 2.553890 5.260149 7.408845 2.765585 4.367285 9 N 9.343900 12.687023 13.156027 9.017597 10.155733 10 C 7.197946 5.855471 6.178412 4.053640 2.080111 11 C 6.593033 4.035203 5.229659 3.790692 1.345227 12 C 4.083234 3.012064 5.822690 2.419819 1.443817 13 C 4.030935 2.883121 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875092 2.436718 3.842160 15 C 3.713294 3.808269 5.596804 2.953027 5.047943 16 C 1.735557 4.222137 7.159200 2.933438 4.256974 17 C 1.713547 6.327679 9.523568 4.980242 5.912156 18 C 2.541054 6.343759 8.777350 4.077289 5.328707 19 C 8.184603 11.570419 12.255073 7.983137 9.155795 20 C 3.980310 7.628429 9.477668 4.755231 6.038313 21 C 4.696554 8.719158 10.834365 6.079143 7.036156 22 C 6.070422 9.944961 11.632037 6.965868 7.945243 23 C 6.760362 10.211983 11.214443 6.769179 7.987794 24 C 6.292555 9.303420 9.909753 5.610713 7.123355 25 C 4.977691 7.983461 8.970629 4.472279 6.099601 26 C 5.258510 2.373359 3.623314 2.355569 3.015538 27 C 6.417900 3.622585 2.346308 2.645482 3.656409 28 C 7.586999 4.076726 1.341878 4.030659 4.674992 29 C 7.831497 3.615303 2.349865 4.943025 5.150463 30 C 6.916897 2.342547 3.606890 4.793846 4.714922 31 C 5.596670 1.353438 4.065411 3.682804 3.684838 32 H 7.980655 6.930662 6.830546 4.780090 3.122100 33 H 6.782825 3.431380 5.015716 4.275472 2.135545 34 H 4.110055 4.777577 5.736062 0.976365 3.217362 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448669 7.237665 10.603240 6.044148 6.836050 37 H 4.420603 8.729414 11.363484 6.582077 7.289961 38 H 6.768008 10.807964 12.681169 7.988264 8.796382 39 H 7.118212 9.743897 9.749179 5.797415 7.448661 40 H 4.920740 7.362489 7.959619 3.619904 5.597386 41 H 6.556613 4.511258 2.589683 2.246042 3.766726 42 H 8.865274 4.503374 2.593572 5.987102 6.119492 43 H 7.356769 2.554236 4.507039 5.763260 5.446316 44 H 4.151769 2.309873 6.139982 3.358440 2.072981 45 H 3.489195 3.837085 6.765939 2.724385 2.041279 46 H 4.206826 4.649767 5.473889 2.615517 5.169268 47 H 3.464304 4.389197 6.571545 3.936616 5.953736 48 H 4.608591 3.471785 4.877946 3.352112 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426364 6.416297 0.000000 9 N 9.162930 11.241679 7.628250 0.000000 10 C 1.320702 1.357182 5.717596 9.927937 0.000000 11 C 2.201903 1.320524 5.654942 11.322650 2.084632 12 C 2.428929 3.599160 3.369685 10.039900 3.467600 13 C 3.296757 4.404942 2.968397 10.008629 4.285967 14 C 4.602919 5.889426 2.476519 10.046346 5.720083 15 C 5.731833 6.920459 3.169830 10.357017 6.772326 16 C 4.697796 6.419057 1.303868 8.888699 5.968819 17 C 6.008220 8.025157 2.305287 7.756522 7.324423 18 C 5.221107 7.349927 1.377438 6.859215 6.524977 19 C 8.228258 10.366250 6.483145 1.162239 9.078701 20 C 5.608518 7.846398 2.461030 5.390397 6.827366 21 C 6.522733 8.777591 3.730524 4.829850 7.698370 22 C 7.247484 9.497768 4.874884 3.508082 8.313616 23 C 7.172032 9.376975 5.086127 2.591339 8.142561 24 C 6.347797 8.507688 4.248051 3.509883 7.318964 25 C 5.513721 7.703430 2.867342 4.832066 6.620226 26 C 4.032517 4.368329 4.425231 11.345273 4.659873 27 C 4.408331 4.469459 5.183496 11.515520 4.782688 28 C 5.496012 5.049860 6.532815 12.830091 5.634736 29 C 6.187660 5.515364 7.205975 13.918375 6.311907 30 C 5.926701 5.429378 6.685878 13.787725 6.218837 31 C 4.917773 4.876471 5.360281 12.567062 5.442899 32 H 2.099795 2.149816 6.334944 9.624534 1.081753 33 H 3.230629 2.148021 6.151668 12.269045 3.144841 34 H 3.229006 5.002060 1.921693 8.162672 4.361390 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876782 8.915201 3.348994 7.712112 8.177484 37 H 6.891946 9.104669 4.071566 5.633663 8.093814 38 H 8.079678 10.312204 5.833896 3.489092 9.114797 39 H 6.608000 8.650390 4.888182 3.492866 7.456562 40 H 5.101114 7.181664 2.519354 5.646940 6.183433 41 H 4.195565 4.527646 4.927261 10.708768 4.579667 42 H 7.135897 6.242022 8.279488 14.920583 7.138382 43 H 6.722912 6.104807 7.446189 14.699342 6.989617 44 H 3.256577 3.959818 4.084378 10.971971 4.115713 45 H 2.511937 4.184315 2.758649 9.215206 3.742741 46 H 5.628505 6.944566 2.986744 9.629664 6.651281 47 H 6.629795 7.911760 3.467923 10.535654 7.733246 48 H 6.080011 6.931680 4.176795 11.319270 6.978182 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374602 1.552438 0.000000 14 C 4.788022 2.542724 1.564091 0.000000 15 C 5.879775 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965393 2.519490 1.503118 2.479308 17 C 7.204305 4.782153 4.813014 3.912257 4.670203 18 C 6.661861 4.379520 4.266505 3.668016 4.343730 19 C 10.360920 8.962783 8.925029 8.915562 9.256356 20 C 7.374859 5.359817 5.279501 4.930517 5.474341 21 C 8.368727 6.405253 6.525918 6.142994 6.763846 22 C 9.246642 7.484599 7.592206 7.340618 7.878810 23 C 9.242906 7.673297 7.625207 7.538688 7.927445 24 C 8.352187 6.826713 6.592811 6.594153 6.866883 25 C 7.375554 5.627584 5.337019 5.232401 5.557436 26 C 3.298168 2.514032 1.523567 2.534569 2.995632 27 C 3.710397 3.580682 2.532167 3.620004 3.662515 28 C 4.375664 4.720968 3.806714 4.767384 4.656428 29 C 4.688527 5.079993 4.350247 5.121796 5.096047 30 C 4.363246 4.392022 3.848214 4.420223 4.637411 31 C 3.672803 3.108368 2.562050 3.123246 3.615747 32 H 3.129313 4.453988 5.212206 6.623386 7.622728 33 H 1.081194 2.858399 3.576235 4.862505 5.899881 34 H 4.366785 2.653892 1.922023 2.480058 3.073657 35 H 4.908386 2.738590 2.167764 1.093678 2.154428 36 H 8.123985 5.740241 5.872315 4.948580 5.669753 37 H 8.615875 6.560163 6.818612 6.309546 7.041515 38 H 10.087218 8.347747 8.555187 8.272378 8.857749 39 H 8.597737 7.282563 6.933640 7.070187 7.209463 40 H 6.820376 5.136498 4.617555 4.606839 4.785556 41 H 3.993794 3.820294 2.723204 3.860303 3.814276 42 H 5.520903 6.127853 5.434079 6.172877 6.060657 43 H 5.014868 5.072944 4.697425 5.095098 5.350759 44 H 2.726356 1.091399 2.187958 2.814949 4.224995 45 H 3.301554 1.091499 2.176595 2.730012 4.173125 46 H 6.055753 4.217260 2.780181 2.167488 1.092404 47 H 6.834434 4.708818 3.511356 2.171037 1.093014 48 H 5.861767 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322951 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290041 6.760421 27 C 4.869611 7.232941 6.550392 10.525407 7.367876 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909426 9.544151 30 C 5.868157 8.211953 7.959616 12.727802 9.090935 31 C 4.526454 6.850060 6.606925 11.486448 7.762236 32 H 6.751978 7.919936 7.032501 8.868947 7.123447 33 H 5.723517 7.622184 7.212803 11.277782 8.073478 34 H 2.436186 4.184682 3.169493 7.100533 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826330 2.738688 2.728250 4.582033 2.162193 38 H 6.863800 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631995 2.674342 3.407062 40 H 3.777509 4.032291 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761655 6.903003 42 H 7.638113 10.050432 9.625273 13.927483 10.614802 43 H 6.513102 8.771917 8.661000 13.621290 9.867022 44 H 3.381927 5.137867 5.005713 9.878820 6.125894 45 H 2.550382 3.917351 3.530030 8.124267 4.475606 46 H 2.764064 4.794657 4.184802 8.566128 5.079882 47 H 2.689893 4.481076 4.392494 9.426414 5.577318 48 H 3.434239 5.704170 5.400074 10.234686 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033774 9.075258 9.029448 7.920555 6.709403 27 C 8.700372 9.608571 9.363334 8.141106 7.055681 28 C 10.083185 10.991811 10.722636 9.478811 8.417621 29 C 10.843159 11.851450 11.708759 10.519755 9.377259 30 C 10.324446 11.432520 11.452549 10.358160 9.126902 31 C 8.970364 10.102093 10.183128 9.140830 7.877979 32 H 7.901994 8.349407 8.074893 7.306862 6.800021 33 H 9.095428 10.057628 10.110034 9.201422 8.145118 34 H 5.110575 6.003480 5.847815 4.729489 3.537606 35 H 6.800732 8.070152 8.398354 7.541224 6.166401 36 H 2.928707 4.249049 5.271934 5.285646 4.289514 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253185 9.046733 8.670192 7.395969 6.411851 42 H 11.920648 12.917985 12.746562 11.537076 10.416431 43 H 11.053946 12.214236 12.317441 11.269091 10.005226 44 H 7.092570 8.250085 8.560369 7.781441 6.545141 45 H 5.418973 6.519377 6.815957 6.094615 4.903522 46 H 6.435291 7.421498 7.300187 6.144109 4.914721 47 H 6.773063 7.928170 8.083025 7.119452 5.808727 48 H 7.826870 8.928790 8.928322 7.816194 6.534863 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632356 5.619138 6.445083 7.211822 7.222884 33 H 3.133949 3.638445 4.047239 4.051559 3.593590 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038208 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023516 9.207202 37 H 8.337189 9.144814 10.514354 11.160474 10.517366 38 H 10.054501 10.633250 12.018599 12.848769 12.383757 39 H 8.143526 8.179318 9.463117 10.596746 10.577009 40 H 5.888137 6.118063 7.457749 8.466634 8.308287 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652279 4.735099 5.441107 5.223924 47 H 4.005067 4.724221 5.637665 5.959449 5.405799 48 H 2.663180 3.187431 3.925586 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483080 0.000000 33 H 3.099043 4.160671 0.000000 34 H 4.432177 4.992600 4.943480 0.000000 35 H 2.826886 7.117659 4.779483 3.483023 0.000000 36 H 7.847485 8.722833 8.547666 5.226740 5.203741 37 H 9.140225 8.363605 9.278218 5.640297 6.814239 38 H 11.037451 9.107740 10.902339 7.027934 8.939600 39 H 9.436734 7.355968 9.471084 5.015983 8.079453 40 H 7.118476 6.432079 7.550292 2.749100 5.623589 41 H 3.368667 5.273171 4.193609 3.168536 4.519165 42 H 3.389583 7.994754 4.818580 6.929466 6.058259 43 H 2.135477 8.013873 4.107964 6.553553 4.569803 44 H 2.800646 5.152355 2.688985 3.638212 2.564083 45 H 4.101927 4.590907 3.792126 2.551069 3.022427 46 H 4.247332 7.394409 6.229628 2.649470 3.061933 47 H 4.426932 8.580166 6.823553 3.884173 2.514479 48 H 3.065671 7.872798 5.720522 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306857 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300253 4.958166 4.303582 0.000000 40 H 4.761548 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808573 10.093138 7.332179 5.429182 42 H 11.086561 12.243687 13.920551 11.572740 9.485721 43 H 9.717751 11.163464 13.134137 11.540350 9.228539 44 H 6.028964 7.106459 9.059753 8.294959 6.099179 45 H 4.822908 5.523262 7.340173 6.664970 4.587910 46 H 5.806158 6.871092 8.446840 6.371397 4.035798 47 H 5.371783 6.958763 8.857344 7.538852 5.152529 48 H 6.700823 8.106801 9.918427 8.081796 5.696712 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522264 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491171 6.396890 6.059440 4.762528 4.399948 47 H 4.892507 6.874093 5.986096 4.910843 4.820452 48 H 3.549987 5.132954 4.547082 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918472335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000024 -0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1102 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2432 611. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000128 -0.000000295 -0.000000308 2 9 0.000000045 0.000000433 0.000000325 3 9 0.000000354 0.000001072 0.000000366 4 8 0.000000139 0.000000220 -0.000000010 5 7 0.000000047 0.000000073 0.000000679 6 7 -0.000000168 -0.000000033 0.000000463 7 7 0.000000070 0.000000200 0.000000968 8 7 -0.000000064 -0.000000243 -0.000000176 9 7 -0.000000354 -0.000001116 -0.000000504 10 6 -0.000000127 0.000000074 0.000000862 11 6 -0.000000173 0.000000168 0.000000681 12 6 0.000000111 0.000000088 0.000000309 13 6 0.000000086 0.000000222 0.000000189 14 6 0.000000102 0.000000113 -0.000000210 15 6 0.000000168 0.000000311 -0.000000385 16 6 0.000000036 -0.000000127 -0.000000245 17 6 -0.000000067 -0.000000528 -0.000000433 18 6 -0.000000159 -0.000000469 -0.000000393 19 6 -0.000000435 -0.000000900 -0.000000589 20 6 -0.000000223 -0.000000570 -0.000000414 21 6 -0.000000257 -0.000000850 -0.000000455 22 6 -0.000000304 -0.000001016 -0.000000493 23 6 -0.000000251 -0.000000885 -0.000000432 24 6 -0.000000186 -0.000000581 -0.000000374 25 6 -0.000000133 -0.000000470 -0.000000360 26 6 0.000000066 0.000000477 0.000000324 27 6 0.000000417 0.000000616 0.000000078 28 6 0.000000266 0.000000990 0.000000145 29 6 0.000000337 0.000000952 0.000000473 30 6 0.000000400 0.000000780 0.000000255 31 6 0.000000204 0.000000656 0.000000038 32 1 -0.000000147 -0.000000008 0.000000893 33 1 0.000000012 0.000000405 0.000000721 34 1 -0.000000032 0.000000030 0.000000011 35 1 0.000000070 0.000000203 -0.000000128 36 1 -0.000000223 -0.000000713 -0.000000508 37 1 -0.000000348 -0.000000969 -0.000000416 38 1 -0.000000429 -0.000001195 -0.000000500 39 1 -0.000000151 -0.000000474 -0.000000425 40 1 -0.000000038 -0.000000255 -0.000000370 41 1 0.000000239 0.000000593 0.000000194 42 1 0.000000420 0.000001161 0.000000475 43 1 0.000000309 0.000000851 0.000000425 44 1 -0.000000061 0.000000091 0.000000332 45 1 -0.000000120 -0.000000170 0.000000248 46 1 0.000000218 0.000000303 -0.000000425 47 1 0.000000195 0.000000267 -0.000000560 48 1 0.000000266 0.000000519 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001195 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000038 Search for a local minimum. Step number 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= -3.64D-12 DEPred=-4.20D-12 R= 8.67D-01 Trust test= 8.67D-01 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.01831758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06245 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 -0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 -0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 0.00000 0.00000 -0.00000 -0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 -0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 -0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11769 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11194 0.00000 0.00000 -0.00000 -0.00000 -3.11195 D5 1.26012 0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00001 0.00001 -0.84643 D7 -2.94459 0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 -0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57247 -0.00000 0.00000 -0.00001 -0.00001 -1.57247 D15 2.56492 -0.00000 0.00000 -0.00001 -0.00001 2.56491 D16 0.52385 -0.00000 0.00000 -0.00001 -0.00001 0.52384 D17 1.52623 -0.00000 0.00000 -0.00001 -0.00001 1.52623 D18 -0.61956 -0.00000 0.00000 -0.00001 -0.00001 -0.61957 D19 -2.66064 -0.00000 0.00000 -0.00001 -0.00001 -2.66065 D20 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 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0.00000 -0.00000 -0.00000 0.00751 D84 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.207923D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963368 7.974710 6.690771 2 9 0 -2.005717 10.809882 2.800677 3 9 0 2.376885 9.376339 -0.045203 4 8 0 1.082203 8.429164 4.468251 5 7 0 1.113722 11.197470 5.094415 6 7 0 2.110719 10.925716 5.960582 7 7 0 2.709677 12.600565 4.564303 8 7 0 -0.487484 7.381431 6.489834 9 7 0 3.762023 4.214144 11.976198 10 6 0 3.041266 11.791821 5.602535 11 6 0 1.488467 12.192835 4.270733 12 6 0 -0.111228 10.433402 5.111891 13 6 0 -0.056028 9.193833 4.178894 14 6 0 -1.351086 8.339123 4.375558 15 6 0 -1.359637 7.114140 3.454097 16 6 0 -1.472870 7.892060 5.805477 17 6 0 -2.183141 7.278358 8.048189 18 6 0 -0.863336 7.033946 7.768633 19 6 0 2.979136 4.695354 11.264633 20 6 0 0.124101 6.441116 8.680368 21 6 0 -0.114194 6.366078 10.060063 22 6 0 0.815950 5.792514 10.910345 23 6 0 2.015209 5.286081 10.390440 24 6 0 2.268740 5.363326 9.014987 25 6 0 1.329049 5.936222 8.173049 26 6 0 0.063083 9.648903 2.729763 27 6 0 1.179772 9.297354 1.971191 28 6 0 1.290969 9.730386 0.659123 29 6 0 0.322972 10.513893 0.051128 30 6 0 -0.795762 10.871914 0.795761 31 6 0 -0.904816 10.438420 2.106537 32 1 0 3.992233 11.844998 6.115393 33 1 0 0.847760 12.585374 3.493309 34 1 0 0.913497 7.994722 5.326207 35 1 0 -2.211900 8.970716 4.138449 36 1 0 -2.733196 7.070698 8.954785 37 1 0 -1.027604 6.774961 10.479591 38 1 0 0.624856 5.741215 11.976797 39 1 0 3.197453 4.972063 8.613619 40 1 0 1.520228 5.990354 7.107177 41 1 0 1.956275 8.687230 2.415421 42 1 0 0.444782 10.833858 -0.977532 43 1 0 -1.585666 11.482739 0.372726 44 1 0 -0.939447 11.086318 4.830989 45 1 0 -0.257537 10.108602 6.143621 46 1 0 -0.475113 6.499512 3.636297 47 1 0 -2.250842 6.507579 3.634418 48 1 0 -1.360417 7.421570 2.405478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638186 4.240740 4.790053 0.000000 5 N 5.436653 3.891319 5.597122 2.838414 0.000000 6 N 5.915063 5.190709 6.208129 3.085072 1.348369 7 N 7.622588 5.343395 5.635063 4.478670 2.190152 8 N 2.553890 5.260151 7.408845 2.765585 4.367289 9 N 9.343900 12.687031 13.156023 9.017599 10.155751 10 C 7.197931 5.855480 6.178422 4.053639 2.080111 11 C 6.593026 4.035212 5.229649 3.790683 1.345227 12 C 4.083226 3.012065 5.822689 2.419819 1.443817 13 C 4.030932 2.883121 4.878049 1.401433 2.494205 14 C 2.844725 3.002240 5.875093 2.436718 3.842159 15 C 3.713299 3.808265 5.596806 2.953028 5.047943 16 C 1.735557 4.222137 7.159201 2.933438 4.256972 17 C 1.713547 6.327679 9.523568 4.980239 5.912151 18 C 2.541054 6.343762 8.777350 4.077288 5.328708 19 C 8.184604 11.570427 12.255070 7.983139 9.155811 20 C 3.980310 7.628434 9.477667 4.755231 6.038320 21 C 4.696554 8.719172 10.834369 6.079150 7.036178 22 C 6.070422 9.944974 11.632040 6.965873 7.945267 23 C 6.760363 10.211990 11.214440 6.769180 7.987809 24 C 6.292556 9.303419 9.909744 5.610708 7.123355 25 C 4.977692 7.983458 8.970620 4.472272 6.099597 26 C 5.258508 2.373360 3.623314 2.355569 3.015540 27 C 6.417900 3.622586 2.346308 2.645483 3.656410 28 C 7.586999 4.076727 1.341878 4.030660 4.674994 29 C 7.831496 3.615303 2.349865 4.943025 5.150467 30 C 6.916896 2.342547 3.606889 4.793846 4.714928 31 C 5.596668 1.353438 4.065411 3.682804 3.684843 32 H 7.980637 6.930671 6.830561 4.780091 3.122100 33 H 6.782822 3.431390 5.015695 4.275460 2.135545 34 H 4.110050 4.777576 5.736063 0.976366 3.217361 35 H 2.840965 2.283567 6.222895 3.354573 4.114860 36 H 2.448668 7.237663 10.603239 6.044145 6.836043 37 H 4.420603 8.729434 11.363494 6.582088 7.289992 38 H 6.768007 10.807982 12.681176 7.988273 8.796413 39 H 7.118213 9.743891 9.749164 5.797406 7.448653 40 H 4.920741 7.362478 7.959604 3.619888 5.597367 41 H 6.556614 4.511258 2.589683 2.246043 3.766724 42 H 8.865274 4.503374 2.593572 5.987103 6.119496 43 H 7.356767 2.554236 4.507039 5.763261 5.446322 44 H 4.151765 2.309874 6.139978 3.358439 2.072981 45 H 3.489182 3.837083 6.765939 2.724387 2.041279 46 H 4.206831 4.649763 5.473890 2.615518 5.169267 47 H 3.464312 4.389194 6.571549 3.936617 5.953735 48 H 4.608595 3.471780 4.877950 3.352115 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416297 0.000000 9 N 9.162949 11.241693 7.628250 0.000000 10 C 1.320702 1.357182 5.717596 9.927953 0.000000 11 C 2.201903 1.320524 5.654944 11.322665 2.084633 12 C 2.428929 3.599160 3.369692 10.039918 3.467599 13 C 3.296759 4.404940 2.968400 10.008634 4.285968 14 C 4.602918 5.889424 2.476519 10.046345 5.720083 15 C 5.731835 6.920457 3.169825 10.357006 6.772327 16 C 4.697790 6.419053 1.303868 8.888699 5.968814 17 C 6.008207 8.025149 2.305286 7.756522 7.324411 18 C 5.221104 7.349926 1.377438 6.859216 6.524973 19 C 8.228275 10.366263 6.483145 1.162239 9.078715 20 C 5.608522 7.846401 2.461029 5.390397 6.827368 21 C 6.522751 8.777612 3.730526 4.829849 7.698388 22 C 7.247506 9.497790 4.874886 3.508082 8.313637 23 C 7.172046 9.376985 5.086127 2.591338 8.142572 24 C 6.347798 8.507682 4.248049 3.509883 7.318960 25 C 5.513716 7.703418 2.867339 4.832066 6.620216 26 C 4.032524 4.368330 4.425233 11.345277 4.659880 27 C 4.408340 4.469457 5.183497 11.515520 4.782696 28 C 5.496023 5.049861 6.532816 12.830091 5.634747 29 C 6.187672 5.515371 7.205976 13.918376 6.311920 30 C 5.926711 5.429388 6.685879 13.787729 6.218849 31 C 4.917781 4.876479 5.360283 12.567068 5.442909 32 H 2.099795 2.149816 6.334943 9.624550 1.081753 33 H 3.230629 2.148021 6.151671 12.269059 3.144841 34 H 3.229009 5.002055 1.921692 8.162674 4.361389 35 H 5.082049 6.130178 3.320911 10.942716 6.139864 36 H 6.876766 8.915191 3.348993 7.712114 8.177468 37 H 6.891972 9.104701 4.071571 5.633662 8.093841 38 H 8.079708 10.312237 5.833898 3.489092 9.114827 39 H 6.607994 8.650372 4.888178 3.492866 7.456549 40 H 5.101094 7.181636 2.519348 5.646940 6.183407 41 H 4.195573 4.527638 4.927262 10.708766 4.579671 42 H 7.135909 6.242030 8.279488 14.920583 7.138396 43 H 6.722922 6.104820 7.446190 14.699347 6.989630 44 H 3.256576 3.959820 4.084388 10.971992 4.115712 45 H 2.511934 4.184315 2.758659 9.215229 3.742739 46 H 5.628508 6.944561 2.986739 9.629651 6.651281 47 H 6.629795 7.911758 3.467917 10.535638 7.733246 48 H 6.080016 6.931680 4.176792 11.319260 6.978186 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879772 3.914627 2.559267 1.532888 0.000000 16 C 5.442575 2.965393 2.519490 1.503118 2.479308 17 C 7.204301 4.782151 4.813013 3.912256 4.670204 18 C 6.661862 4.379526 4.266507 3.668016 4.343727 19 C 10.360934 8.962800 8.925034 8.915561 9.256346 20 C 7.374865 5.359828 5.279504 4.930516 5.474335 21 C 8.368749 6.405275 6.525928 6.142997 6.763839 22 C 9.246666 7.484623 7.592217 7.340620 7.878801 23 C 9.242917 7.673313 7.625212 7.538687 7.927435 24 C 8.352183 6.826718 6.592809 6.594150 6.866875 25 C 7.375546 5.627585 5.337016 5.232398 5.557429 26 C 3.298165 2.514032 1.523567 2.534569 2.995632 27 C 3.710389 3.580682 2.532167 3.620005 3.662517 28 C 4.375658 4.720967 3.806715 4.767385 4.656429 29 C 4.688527 5.079993 4.350247 5.121796 5.096046 30 C 4.363251 4.392022 3.848214 4.420222 4.637410 31 C 3.672808 3.108369 2.562050 3.123245 3.615745 32 H 3.129314 4.453987 5.212209 6.623386 7.622730 33 H 1.081194 2.858399 3.576229 4.862503 5.899876 34 H 4.366779 2.653894 1.922022 2.480056 3.073654 35 H 4.908387 2.738588 2.167764 1.093678 2.154428 36 H 8.123980 5.740238 5.872313 4.948580 5.669754 37 H 8.615909 6.560194 6.818628 6.309553 7.041509 38 H 10.087251 8.347777 8.555201 8.272382 8.857739 39 H 8.597723 7.282562 6.933634 7.070181 7.209454 40 H 6.820352 5.136487 4.617543 4.606832 4.785552 41 H 3.993781 3.820292 2.723205 3.860305 3.814279 42 H 5.520903 6.127853 5.434079 6.172877 6.060657 43 H 5.014877 5.072944 4.697425 5.095097 5.350756 44 H 2.726358 1.091399 2.187958 2.814950 4.224995 45 H 3.301555 1.091499 2.176594 2.730009 4.173124 46 H 6.055747 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237485 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719759 3.026622 2.501583 3.716314 1.402132 22 C 5.975489 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941791 3.762217 2.451888 2.423444 25 C 4.157096 3.761967 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752083 10.290044 6.760423 27 C 4.869612 7.232941 6.550393 10.525407 7.367876 28 C 6.123987 8.525267 7.902971 11.860789 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959617 12.727806 9.090937 31 C 4.526454 6.850060 6.606927 11.486453 7.762239 32 H 6.751971 7.919920 7.032494 8.868961 7.123446 33 H 5.723517 7.622185 7.212807 11.277795 8.073485 34 H 2.436183 4.184678 3.169491 7.100536 3.779846 35 H 2.118643 4.260395 4.329889 9.798371 5.699544 36 H 3.490157 1.080555 2.214651 6.603665 2.938677 37 H 4.826335 2.738684 2.728250 4.582033 2.162193 38 H 6.863802 5.067704 4.646990 2.672758 3.406914 39 H 6.182554 5.881285 4.631995 2.674342 3.407062 40 H 3.777505 4.032295 2.684770 4.592372 2.151113 41 H 4.887107 7.130761 6.272195 9.761653 6.903003 42 H 7.638113 10.050432 9.625274 13.927483 10.614803 43 H 6.513101 8.771917 8.661002 13.621294 9.867025 44 H 3.381931 5.137870 5.005723 9.878841 6.125908 45 H 2.550379 3.917347 3.530037 8.124289 4.475621 46 H 2.764064 4.794658 4.184798 8.566115 5.079874 47 H 2.689893 4.481077 4.392490 9.426399 5.577309 48 H 3.434239 5.704171 5.400071 10.234676 6.522218 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033783 9.075267 9.029451 7.920551 6.709398 27 C 8.700379 9.608577 9.363334 8.141099 7.055674 28 C 10.083191 10.991817 10.722636 9.478804 8.417613 29 C 10.843167 11.851457 11.708760 10.519749 9.377252 30 C 10.324456 11.432529 11.452552 10.358156 9.126897 31 C 8.970375 10.102104 10.183132 9.140827 7.877975 32 H 7.902008 8.349426 8.074903 7.306856 6.800010 33 H 9.095453 10.057653 10.110046 9.201418 8.145110 34 H 5.110580 6.003486 5.847817 4.729486 3.537600 35 H 6.800738 8.070156 8.398356 7.541222 6.166398 36 H 2.928703 4.249047 5.271936 5.285651 4.289519 37 H 1.085130 2.132942 3.388720 3.873456 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253190 9.046737 8.670191 7.395961 6.411843 42 H 11.920655 12.917992 12.746562 11.537070 10.416424 43 H 11.053957 12.214247 12.317446 11.269088 10.005221 44 H 7.092597 8.250112 8.560388 7.781449 6.545145 45 H 5.418999 6.519405 6.815978 6.094626 4.903527 46 H 6.435281 7.421486 7.300176 6.144099 4.914714 47 H 6.773050 7.928155 8.083012 7.119442 5.808720 48 H 7.826865 8.928782 8.928313 7.816186 6.534857 26 27 28 29 30 26 C 0.000000 27 C 1.394996 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390763 0.000000 31 C 1.395915 2.380307 2.723563 2.395385 1.384899 32 H 5.632365 5.619148 6.445098 7.211839 7.222899 33 H 3.133941 3.638427 4.047222 4.051549 3.593589 34 H 3.193906 3.608862 4.993665 5.875491 5.632471 35 H 2.760413 4.038210 4.995287 5.051055 4.097995 36 H 7.295013 8.309025 9.596137 10.023515 9.207201 37 H 8.337204 9.144827 10.514367 11.160488 10.517383 38 H 10.054514 10.633260 12.018608 12.848781 12.383771 39 H 8.143517 8.179306 9.463105 10.596734 10.577000 40 H 5.888124 6.118049 7.457735 8.466620 8.308274 41 H 2.146579 1.082843 2.148347 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084138 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736125 3.983707 4.921155 4.976790 4.043474 45 H 3.459559 4.486999 5.711448 6.133492 5.428807 46 H 3.321162 3.652280 4.735099 5.441105 5.223922 47 H 4.005067 4.724223 5.637667 5.959449 5.405798 48 H 2.663180 3.187435 3.925588 4.235472 3.849013 31 32 33 34 35 31 C 0.000000 32 H 6.483091 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432177 4.992600 4.943472 0.000000 35 H 2.826886 7.117659 4.779485 3.483021 0.000000 36 H 7.847484 8.722813 8.547667 5.226736 5.203740 37 H 9.140242 8.363628 9.278255 5.640307 6.814248 38 H 11.037466 9.107769 10.902374 7.027941 8.939607 39 H 9.436726 7.355954 9.471069 5.015976 8.079448 40 H 7.118464 6.432053 7.550268 2.749086 5.623583 41 H 3.368667 5.273179 4.193588 3.168537 4.519167 42 H 3.389582 7.994772 4.818570 6.929466 6.058260 43 H 2.135477 8.013889 4.107969 6.553552 4.569803 44 H 2.800644 5.152354 2.688989 3.638214 2.564083 45 H 4.101926 4.590905 3.792128 2.551073 3.022422 46 H 4.247329 7.394411 6.229619 2.649468 3.061933 47 H 4.426930 8.580166 6.823550 3.884170 2.514479 48 H 3.065669 7.872804 5.720516 3.745643 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306845 0.000000 38 H 4.709203 2.457821 0.000000 39 H 6.300259 4.958166 4.303582 0.000000 40 H 4.761556 4.298864 4.957515 2.473736 0.000000 41 H 8.207776 8.808583 10.093145 7.332165 5.429166 42 H 11.086560 12.243701 13.920563 11.572727 9.485707 43 H 9.717750 11.163482 13.134153 11.540341 9.228527 44 H 6.028966 7.106496 9.059787 8.294960 6.099171 45 H 4.822902 5.523296 7.340206 6.664974 4.587903 46 H 5.806161 6.871083 8.446827 6.371388 4.035794 47 H 5.371785 6.958749 8.857327 7.538844 5.152528 48 H 6.700824 8.106797 9.918419 8.081787 5.696707 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469429 5.976515 4.522262 0.000000 45 H 4.562974 7.192362 6.079096 1.773114 0.000000 46 H 3.491174 6.396888 6.059437 4.762529 4.399948 47 H 4.892510 6.874093 5.986093 4.910844 4.820449 48 H 3.549992 5.132954 4.547078 4.414827 4.733941 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916945301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000028 0.000002 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 772. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3097 765. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 3.94D-15 for 2858 2397. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000071 -0.000000331 -0.000000398 2 9 0.000000235 0.000000401 0.000000151 3 9 0.000000465 0.000001043 0.000000235 4 8 -0.000000014 0.000000190 0.000000109 5 7 -0.000000038 0.000000165 0.000000404 6 7 -0.000000045 -0.000000066 0.000000718 7 7 -0.000000217 0.000000228 0.000000897 8 7 -0.000000114 -0.000000146 -0.000000422 9 7 -0.000000402 -0.000001056 -0.000000548 10 6 -0.000000061 0.000000004 0.000000744 11 6 0.000000037 0.000000368 0.000000754 12 6 -0.000000159 0.000000012 0.000000318 13 6 0.000000061 0.000000233 -0.000000074 14 6 0.000000052 0.000000216 -0.000000118 15 6 0.000000224 0.000000321 -0.000000385 16 6 0.000000067 -0.000000136 -0.000000283 17 6 -0.000000291 -0.000000567 -0.000000395 18 6 -0.000000077 -0.000000434 -0.000000345 19 6 -0.000000255 -0.000001060 -0.000000424 20 6 -0.000000153 -0.000000623 -0.000000341 21 6 -0.000000316 -0.000000850 -0.000000395 22 6 -0.000000340 -0.000000963 -0.000000439 23 6 -0.000000318 -0.000000814 -0.000000472 24 6 -0.000000189 -0.000000598 -0.000000473 25 6 -0.000000102 -0.000000491 -0.000000430 26 6 0.000000309 0.000000525 0.000000001 27 6 0.000000006 0.000000718 0.000000389 28 6 0.000000447 0.000000751 0.000000518 29 6 0.000000386 0.000001035 0.000000203 30 6 0.000000102 0.000000881 0.000000479 31 6 0.000000293 0.000000425 0.000000520 32 1 -0.000000131 -0.000000028 0.000000882 33 1 0.000000095 0.000000323 0.000000870 34 1 0.000000115 0.000000045 -0.000000132 35 1 0.000000113 0.000000116 -0.000000091 36 1 -0.000000229 -0.000000737 -0.000000459 37 1 -0.000000330 -0.000000929 -0.000000425 38 1 -0.000000413 -0.000001162 -0.000000471 39 1 -0.000000135 -0.000000506 -0.000000431 40 1 -0.000000072 -0.000000267 -0.000000376 41 1 0.000000188 0.000000627 0.000000095 42 1 0.000000438 0.000001203 0.000000337 43 1 0.000000273 0.000000910 0.000000356 44 1 0.000000021 0.000000046 0.000000395 45 1 -0.000000078 -0.000000092 0.000000257 46 1 0.000000162 0.000000320 -0.000000440 47 1 0.000000199 0.000000254 -0.000000568 48 1 0.000000263 0.000000494 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001203 RMS 0.000000456 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 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 6.14D-11 DEPred=-6.21D-12 R=-9.89D+00 Trust test=-9.89D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.76599181D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 -0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.174615D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.974687 6.690759 2 9 0 -2.005712 10.809890 2.800687 3 9 0 2.376881 9.376345 -0.045205 4 8 0 1.082203 8.429154 4.468245 5 7 0 1.113726 11.197462 5.094418 6 7 0 2.110731 10.925699 5.960572 7 7 0 2.709673 12.600566 4.564307 8 7 0 -0.487485 7.381426 6.489830 9 7 0 3.762027 4.214173 11.976210 10 6 0 3.041273 11.791810 5.602525 11 6 0 1.488460 12.192837 4.270744 12 6 0 -0.111223 10.433392 5.111897 13 6 0 -0.056027 9.193827 4.178893 14 6 0 -1.351087 8.339118 4.375554 15 6 0 -1.359639 7.114139 3.454088 16 6 0 -1.472872 7.892050 5.805471 17 6 0 -2.183147 7.278338 8.048179 18 6 0 -0.863340 7.033937 7.768627 19 6 0 2.979138 4.695375 11.264642 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114189 6.366098 10.060064 22 6 0 0.815956 5.792542 10.910349 23 6 0 2.015210 5.286094 10.390445 24 6 0 2.268735 5.363318 9.014990 25 6 0 1.329042 5.936207 8.173048 26 6 0 0.063084 9.648904 2.729765 27 6 0 1.179771 9.297355 1.971190 28 6 0 1.290967 9.730393 0.659124 29 6 0 0.322973 10.513906 0.051134 30 6 0 -0.795759 10.871928 0.795770 31 6 0 -0.904813 10.438427 2.106545 32 1 0 3.992245 11.844983 6.115374 33 1 0 0.847745 12.585384 3.493332 34 1 0 0.913498 7.994712 5.326201 35 1 0 -2.211900 8.970713 4.138446 36 1 0 -2.733203 7.070671 8.954773 37 1 0 -1.027595 6.774994 10.479589 38 1 0 0.624868 5.741261 11.976803 39 1 0 3.197444 4.972044 8.613623 40 1 0 1.520216 5.990323 7.107174 41 1 0 1.956271 8.687225 2.415416 42 1 0 0.444783 10.833877 -0.977524 43 1 0 -1.585662 11.482759 0.372739 44 1 0 -0.939444 11.086308 4.831002 45 1 0 -0.257527 10.108586 6.143626 46 1 0 -0.475117 6.499509 3.636286 47 1 0 -2.250845 6.507579 3.634405 48 1 0 -1.360418 7.421573 2.405470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638190 4.240739 4.790052 0.000000 5 N 5.436665 3.891311 5.597120 2.838418 0.000000 6 N 5.915082 5.190702 6.208115 3.085069 1.348369 7 N 7.622599 5.343382 5.635065 4.478679 2.190152 8 N 2.553890 5.260148 7.408845 2.765585 4.367285 9 N 9.343900 12.687022 13.156028 9.017597 10.155731 10 C 7.197949 5.855469 6.178410 4.053641 2.080111 11 C 6.593033 4.035201 5.229659 3.790694 1.345227 12 C 4.083234 3.012064 5.822690 2.419819 1.443817 13 C 4.030936 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002242 5.875091 2.436718 3.842160 15 C 3.713293 3.808270 5.596804 2.953027 5.047944 16 C 1.735557 4.222137 7.159200 2.933439 4.256975 17 C 1.713547 6.327679 9.523569 4.980242 5.912157 18 C 2.541054 6.343758 8.777351 4.077289 5.328707 19 C 8.184603 11.570417 12.255074 7.983137 9.155794 20 C 3.980310 7.628428 9.477668 4.755232 6.038313 21 C 4.696554 8.719157 10.834366 6.079144 7.036156 22 C 6.070422 9.944959 11.632038 6.965868 7.945243 23 C 6.760362 10.211981 11.214444 6.769179 7.987793 24 C 6.292555 9.303419 9.909754 5.610713 7.123353 25 C 4.977691 7.983460 8.970630 4.472279 6.099600 26 C 5.258510 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645482 3.656409 28 C 7.586999 4.076726 1.341879 4.030659 4.674991 29 C 7.831497 3.615303 2.349865 4.943024 5.150461 30 C 6.916897 2.342547 3.606890 4.793846 4.714921 31 C 5.596670 1.353438 4.065411 3.682803 3.684837 32 H 7.980658 6.930660 6.830542 4.780091 3.122100 33 H 6.782824 3.431377 5.015719 4.275474 2.135545 34 H 4.110056 4.777577 5.736062 0.976365 3.217363 35 H 2.840965 2.283569 6.222892 3.354573 4.114860 36 H 2.448669 7.237664 10.603240 6.044148 6.836051 37 H 4.420603 8.729412 11.363485 6.582078 7.289962 38 H 6.768008 10.807963 12.681170 7.988264 8.796382 39 H 7.118212 9.743896 9.749180 5.797415 7.448659 40 H 4.920740 7.362488 7.959620 3.619904 5.597385 41 H 6.556613 4.511258 2.589683 2.246041 3.766726 42 H 8.865274 4.503374 2.593573 5.987102 6.119490 43 H 7.356768 2.554236 4.507039 5.763260 5.446314 44 H 4.151768 2.309873 6.139983 3.358440 2.072981 45 H 3.489197 3.837085 6.765938 2.724385 2.041279 46 H 4.206825 4.649767 5.473889 2.615517 5.169268 47 H 3.464304 4.389198 6.571545 3.936616 5.953736 48 H 4.608590 3.471786 4.877945 3.352112 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416298 0.000000 9 N 9.162928 11.241679 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927936 0.000000 11 C 2.201903 1.320524 5.654942 11.322649 2.084632 12 C 2.428929 3.599160 3.369684 10.039898 3.467600 13 C 3.296757 4.404942 2.968397 10.008628 4.285967 14 C 4.602919 5.889426 2.476519 10.046346 5.720084 15 C 5.731833 6.920460 3.169830 10.357018 6.772326 16 C 4.697797 6.419058 1.303868 8.888699 5.968821 17 C 6.008222 8.025158 2.305287 7.756521 7.324426 18 C 5.221108 7.349928 1.377438 6.859215 6.524979 19 C 8.228257 10.366250 6.483145 1.162239 9.078701 20 C 5.608519 7.846399 2.461030 5.390397 6.827367 21 C 6.522734 8.777593 3.730524 4.829850 7.698372 22 C 7.247485 9.497769 4.874884 3.508082 8.313618 23 C 7.172032 9.376975 5.086128 2.591339 8.142562 24 C 6.347796 8.507689 4.248051 3.509883 7.318964 25 C 5.513721 7.703430 2.867342 4.832066 6.620226 26 C 4.032515 4.368328 4.425231 11.345273 4.659872 27 C 4.408329 4.469459 5.183497 11.515521 4.782687 28 C 5.496010 5.049859 6.532815 12.830092 5.634734 29 C 6.187658 5.515362 7.205976 13.918375 6.311905 30 C 5.926699 5.429375 6.685877 13.787725 6.218834 31 C 4.917771 4.876469 5.360281 12.567061 5.442896 32 H 2.099795 2.149816 6.334946 9.624534 1.081753 33 H 3.230629 2.148021 6.151668 12.269044 3.144841 34 H 3.229006 5.002062 1.921694 8.162672 4.361391 35 H 5.082052 6.130177 3.320910 10.942715 6.139864 36 H 6.876785 8.915202 3.348994 7.712112 8.177486 37 H 6.891949 9.104670 4.071567 5.633663 8.093817 38 H 8.079679 10.312205 5.833896 3.489092 9.114799 39 H 6.607998 8.650390 4.888182 3.492866 7.456561 40 H 5.101112 7.181664 2.519354 5.646940 6.183432 41 H 4.195564 4.527647 4.927261 10.708769 4.579666 42 H 7.135895 6.242020 8.279488 14.920584 7.138379 43 H 6.722909 6.104804 7.446188 14.699341 6.989614 44 H 3.256577 3.959818 4.084376 10.971967 4.115713 45 H 2.511937 4.184314 2.758648 9.215202 3.742741 46 H 5.628505 6.944567 2.986745 9.629666 6.651281 47 H 6.629795 7.911760 3.467924 10.535656 7.733246 48 H 6.080010 6.931680 4.176795 11.319271 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374602 1.552438 0.000000 14 C 4.788022 2.542724 1.564091 0.000000 15 C 5.879775 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965393 2.519490 1.503118 2.479308 17 C 7.204305 4.782153 4.813015 3.912257 4.670203 18 C 6.661861 4.379519 4.266505 3.668016 4.343730 19 C 10.360920 8.962781 8.925028 8.915562 9.256358 20 C 7.374860 5.359816 5.279501 4.930517 5.474342 21 C 8.368727 6.405251 6.525918 6.142994 6.763847 22 C 9.246642 7.484597 7.592206 7.340618 7.878811 23 C 9.242905 7.673295 7.625206 7.538688 7.927446 24 C 8.352187 6.826711 6.592810 6.594153 6.866884 25 C 7.375554 5.627582 5.337019 5.232402 5.557437 26 C 3.298167 2.514032 1.523566 2.534569 2.995633 27 C 3.710398 3.580682 2.532167 3.620003 3.662515 28 C 4.375664 4.720968 3.806714 4.767384 4.656428 29 C 4.688526 5.079993 4.350247 5.121795 5.096047 30 C 4.363244 4.392022 3.848214 4.420223 4.637412 31 C 3.672801 3.108368 2.562049 3.123246 3.615748 32 H 3.129314 4.453988 5.212206 6.623387 7.622728 33 H 1.081193 2.858399 3.576235 4.862505 5.899881 34 H 4.366786 2.653892 1.922023 2.480059 3.073657 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123986 5.740241 5.872315 4.948580 5.669753 37 H 8.615875 6.560162 6.818612 6.309546 7.041515 38 H 10.087218 8.347746 8.555187 8.272378 8.857750 39 H 8.597737 7.282561 6.933639 7.070187 7.209464 40 H 6.820376 5.136496 4.617555 4.606839 4.785558 41 H 3.993796 3.820294 2.723204 3.860302 3.814275 42 H 5.520902 6.127853 5.434079 6.172877 6.060658 43 H 5.014865 5.072943 4.697425 5.095098 5.350760 44 H 2.726355 1.091399 2.187958 2.814948 4.224995 45 H 3.301554 1.091499 2.176595 2.730013 4.173126 46 H 6.055754 4.217260 2.780181 2.167488 1.092404 47 H 6.834434 4.708818 3.511356 2.171037 1.093014 48 H 5.861767 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772468 2.451256 2.423249 23 C 6.322951 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290041 6.760421 27 C 4.869611 7.232941 6.550392 10.525407 7.367876 28 C 6.123986 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909426 9.544151 30 C 5.868157 8.211953 7.959615 12.727802 9.090935 31 C 4.526454 6.850060 6.606925 11.486447 7.762235 32 H 6.751980 7.919940 7.032504 8.868948 7.123449 33 H 5.723516 7.622183 7.212803 11.277781 8.073477 34 H 2.436187 4.184683 3.169493 7.100533 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938675 37 H 4.826330 2.738688 2.728250 4.582033 2.162193 38 H 6.863800 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777509 4.032291 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272195 9.761656 6.903004 42 H 7.638113 10.050432 9.625273 13.927483 10.614803 43 H 6.513101 8.771916 8.661000 13.621289 9.867022 44 H 3.381926 5.137865 5.005711 9.878817 6.125892 45 H 2.550382 3.917351 3.530029 8.124263 4.475604 46 H 2.764064 4.794657 4.184802 8.566130 5.079882 47 H 2.689893 4.481076 4.392495 9.426416 5.577319 48 H 3.434239 5.704170 5.400074 10.234687 6.522224 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033774 9.075258 9.029447 7.920555 6.709403 27 C 8.700372 9.608571 9.363334 8.141106 7.055681 28 C 10.083185 10.991812 10.722637 9.478812 8.417621 29 C 10.843159 11.851450 11.708759 10.519756 9.377259 30 C 10.324446 11.432519 11.452549 10.358160 9.126902 31 C 8.970363 10.102092 10.183127 9.140829 7.877979 32 H 7.901997 8.349410 8.074894 7.306862 6.800022 33 H 9.095428 10.057627 10.110034 9.201422 8.145118 34 H 5.110576 6.003481 5.847816 4.729489 3.537606 35 H 6.800732 8.070151 8.398354 7.541224 6.166401 36 H 2.928707 4.249049 5.271934 5.285646 4.289514 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253186 9.046734 8.670193 7.395970 6.411851 42 H 11.920648 12.917986 12.746562 11.537077 10.416432 43 H 11.053945 12.214236 12.317441 11.269091 10.005226 44 H 7.092567 8.250082 8.560366 7.781438 6.545138 45 H 5.418971 6.519375 6.815954 6.094612 4.903519 46 H 6.435292 7.421500 7.300189 6.144111 4.914723 47 H 6.773064 7.928171 8.083026 7.119454 5.808729 48 H 7.826871 8.928791 8.928323 7.816195 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632355 5.619136 6.445080 7.211819 7.222881 33 H 3.133950 3.638447 4.047241 4.051559 3.593588 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038208 4.995286 5.051054 4.097994 36 H 7.295014 8.309026 9.596138 10.023516 9.207202 37 H 8.337188 9.144814 10.514355 11.160474 10.517365 38 H 10.054501 10.633251 12.018599 12.848769 12.383756 39 H 8.143526 8.179318 9.463118 10.596747 10.577010 40 H 5.888137 6.118064 7.457750 8.466635 8.308287 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976794 4.043477 45 H 3.459559 4.486998 5.711448 6.133492 5.428808 46 H 3.321164 3.652279 4.735099 5.441108 5.223925 47 H 4.005067 4.724221 5.637665 5.959449 5.405799 48 H 2.663180 3.187431 3.925586 4.235473 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483077 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432177 4.992601 4.943481 0.000000 35 H 2.826886 7.117660 4.779482 3.483023 0.000000 36 H 7.847485 8.722837 8.547665 5.226741 5.203740 37 H 9.140224 8.363609 9.278218 5.640298 6.814239 38 H 11.037450 9.107744 10.902338 7.027934 8.939600 39 H 9.436733 7.355967 9.471084 5.015982 8.079453 40 H 7.118476 6.432079 7.550292 2.749099 5.623589 41 H 3.368667 5.273170 4.193612 3.168535 4.519164 42 H 3.389583 7.994750 4.818580 6.929466 6.058259 43 H 2.135477 8.013870 4.107961 6.553553 4.569803 44 H 2.800646 5.152355 2.688984 3.638212 2.564082 45 H 4.101927 4.590907 3.792125 2.551069 3.022429 46 H 4.247332 7.394409 6.229629 2.649470 3.061933 47 H 4.426932 8.580166 6.823553 3.884174 2.514479 48 H 3.065672 7.872798 5.720522 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306857 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300253 4.958166 4.303582 0.000000 40 H 4.761548 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808574 10.093139 7.332179 5.429182 42 H 11.086561 12.243687 13.920552 11.572741 9.485722 43 H 9.717750 11.163463 13.134136 11.540350 9.228540 44 H 6.028963 7.106457 9.059750 8.294956 6.099177 45 H 4.822908 5.523261 7.340170 6.664966 4.587907 46 H 5.806158 6.871093 8.446841 6.371399 4.035800 47 H 5.371783 6.958763 8.857345 7.538855 5.152531 48 H 6.700823 8.106801 9.918428 8.081798 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976520 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491170 6.396891 6.059441 4.762528 4.399948 47 H 4.892506 6.874093 5.986096 4.910843 4.820452 48 H 3.549986 5.132955 4.547083 4.414828 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918771365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000029 -0.000003 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2440 2230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3112 1482. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000096 -0.000000316 -0.000000320 2 9 0.000000112 0.000000415 0.000000274 3 9 0.000000367 0.000001071 0.000000336 4 8 0.000000145 0.000000175 0.000000005 5 7 -0.000000087 0.000000100 0.000000595 6 7 -0.000000080 -0.000000063 0.000000518 7 7 -0.000000002 0.000000225 0.000000875 8 7 -0.000000021 -0.000000221 -0.000000186 9 7 -0.000000409 -0.000001087 -0.000000556 10 6 -0.000000159 0.000000077 0.000000872 11 6 0.000000016 0.000000190 0.000000759 12 6 0.000000018 0.000000021 0.000000322 13 6 0.000000102 0.000000234 0.000000190 14 6 0.000000110 0.000000100 -0.000000179 15 6 0.000000175 0.000000318 -0.000000397 16 6 -0.000000014 -0.000000098 -0.000000223 17 6 -0.000000083 -0.000000499 -0.000000428 18 6 -0.000000153 -0.000000510 -0.000000344 19 6 -0.000000149 -0.000001070 -0.000000328 20 6 -0.000000202 -0.000000578 -0.000000431 21 6 -0.000000294 -0.000000831 -0.000000505 22 6 -0.000000470 -0.000000932 -0.000000439 23 6 -0.000000338 -0.000000835 -0.000000517 24 6 -0.000000169 -0.000000565 -0.000000553 25 6 -0.000000202 -0.000000419 -0.000000380 26 6 0.000000126 0.000000469 0.000000239 27 6 0.000000354 0.000000641 0.000000116 28 6 0.000000271 0.000000967 0.000000212 29 6 0.000000348 0.000000959 0.000000408 30 6 0.000000364 0.000000790 0.000000283 31 6 0.000000125 0.000000661 0.000000164 32 1 -0.000000150 -0.000000002 0.000000890 33 1 0.000000014 0.000000394 0.000000739 34 1 -0.000000047 0.000000066 -0.000000006 35 1 0.000000077 0.000000211 -0.000000130 36 1 -0.000000222 -0.000000720 -0.000000526 37 1 -0.000000326 -0.000000980 -0.000000417 38 1 -0.000000412 -0.000001204 -0.000000460 39 1 -0.000000108 -0.000000503 -0.000000420 40 1 -0.000000035 -0.000000273 -0.000000356 41 1 0.000000252 0.000000597 0.000000178 42 1 0.000000419 0.000001162 0.000000478 43 1 0.000000324 0.000000851 0.000000406 44 1 -0.000000045 0.000000112 0.000000344 45 1 -0.000000119 -0.000000177 0.000000237 46 1 0.000000214 0.000000306 -0.000000426 47 1 0.000000195 0.000000263 -0.000000562 48 1 0.000000264 0.000000509 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001204 RMS 0.000000452 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 0.000000035 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -5.59D-11 DEPred=-7.17D-12 R= 7.80D+00 Trust test= 7.80D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.97510104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 -0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 -0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 -0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 -0.00000 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-3.12572 D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 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 0.000013 0.000004 NO Predicted change in Energy=-5.001495D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963368 7.974705 6.690768 2 9 0 -2.005715 10.809883 2.800679 3 9 0 2.376883 9.376341 -0.045205 4 8 0 1.082204 8.429163 4.468250 5 7 0 1.113723 11.197470 5.094415 6 7 0 2.110722 10.925715 5.960579 7 7 0 2.709676 12.600567 4.564301 8 7 0 -0.487483 7.381432 6.489834 9 7 0 3.762022 4.214146 11.976201 10 6 0 3.041267 11.791822 5.602531 11 6 0 1.488465 12.192836 4.270733 12 6 0 -0.111226 10.433401 5.111892 13 6 0 -0.056027 9.193832 4.178893 14 6 0 -1.351085 8.339122 4.375558 15 6 0 -1.359636 7.114140 3.454096 16 6 0 -1.472869 7.892059 5.805477 17 6 0 -2.183142 7.278354 8.048187 18 6 0 -0.863337 7.033945 7.768632 19 6 0 2.979135 4.695355 11.264636 20 6 0 0.124100 6.441116 8.680368 21 6 0 -0.114194 6.366081 10.060064 22 6 0 0.815949 5.792517 10.910346 23 6 0 2.015208 5.286081 10.390442 24 6 0 2.268739 5.363324 9.014989 25 6 0 1.329048 5.936219 8.173049 26 6 0 0.063084 9.648903 2.729763 27 6 0 1.179772 9.297355 1.971190 28 6 0 1.290968 9.730388 0.659122 29 6 0 0.322971 10.513895 0.051129 30 6 0 -0.795763 10.871916 0.795763 31 6 0 -0.904816 10.438421 2.106539 32 1 0 3.992235 11.844999 6.115387 33 1 0 0.847757 12.585375 3.493311 34 1 0 0.913498 7.994722 5.326206 35 1 0 -2.211899 8.970716 4.138449 36 1 0 -2.733197 7.070692 8.954782 37 1 0 -1.027604 6.774966 10.479591 38 1 0 0.624857 5.741222 11.976799 39 1 0 3.197451 4.972058 8.613621 40 1 0 1.520226 5.990348 7.107177 41 1 0 1.956275 8.687229 2.415419 42 1 0 0.444780 10.833861 -0.977531 43 1 0 -1.585667 11.482742 0.372729 44 1 0 -0.939446 11.086316 4.830991 45 1 0 -0.257534 10.108600 6.143622 46 1 0 -0.475113 6.499512 3.636296 47 1 0 -2.250841 6.507579 3.634417 48 1 0 -1.360417 7.421570 2.405478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638187 4.240739 4.790053 0.000000 5 N 5.436657 3.891316 5.597122 2.838416 0.000000 6 N 5.915068 5.190707 6.208127 3.085072 1.348369 7 N 7.622591 5.343391 5.635062 4.478672 2.190152 8 N 2.553890 5.260150 7.408846 2.765586 4.367289 9 N 9.343901 12.687031 13.156028 9.017601 10.155752 10 C 7.197936 5.855477 6.178420 4.053640 2.080111 11 C 6.593028 4.035209 5.229651 3.790685 1.345227 12 C 4.083228 3.012064 5.822689 2.419819 1.443817 13 C 4.030933 2.883120 4.878049 1.401433 2.494205 14 C 2.844725 3.002240 5.875092 2.436718 3.842159 15 C 3.713297 3.808266 5.596806 2.953028 5.047943 16 C 1.735557 4.222136 7.159201 2.933438 4.256973 17 C 1.713547 6.327678 9.523569 4.980240 5.912154 18 C 2.541054 6.343760 8.777351 4.077289 5.328710 19 C 8.184604 11.570426 12.255074 7.983141 9.155812 20 C 3.980310 7.628433 9.477668 4.755232 6.038321 21 C 4.696554 8.719169 10.834371 6.079150 7.036176 22 C 6.070422 9.944971 11.632042 6.965874 7.945266 23 C 6.760363 10.211988 11.214444 6.769181 7.987809 24 C 6.292556 9.303419 9.909748 5.610710 7.123358 25 C 4.977692 7.983458 8.970624 4.472274 6.099600 26 C 5.258509 2.373359 3.623314 2.355570 3.015540 27 C 6.417900 3.622586 2.346308 2.645484 3.656410 28 C 7.586999 4.076726 1.341878 4.030660 4.674994 29 C 7.831496 3.615303 2.349865 4.943026 5.150466 30 C 6.916895 2.342547 3.606890 4.793846 4.714926 31 C 5.596668 1.353438 4.065411 3.682804 3.684841 32 H 7.980643 6.930668 6.830559 4.780092 3.122100 33 H 6.782823 3.431387 5.015698 4.275462 2.135545 34 H 4.110052 4.777575 5.736063 0.976366 3.217362 35 H 2.840965 2.283566 6.222894 3.354573 4.114859 36 H 2.448668 7.237663 10.603240 6.044146 6.836047 37 H 4.420603 8.729429 11.363494 6.582087 7.289989 38 H 6.768008 10.807979 12.681177 7.988273 8.796411 39 H 7.118213 9.743893 9.749170 5.797409 7.448657 40 H 4.920741 7.362480 7.959609 3.619892 5.597373 41 H 6.556614 4.511258 2.589683 2.246043 3.766725 42 H 8.865273 4.503374 2.593572 5.987104 6.119495 43 H 7.356766 2.554236 4.507039 5.763261 5.446320 44 H 4.151766 2.309873 6.139979 3.358440 2.072981 45 H 3.489186 3.837083 6.765939 2.724386 2.041279 46 H 4.206830 4.649764 5.473890 2.615518 5.169267 47 H 3.464309 4.389194 6.571548 3.936617 5.953735 48 H 4.608593 3.471781 4.877949 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416298 0.000000 9 N 9.162950 11.241697 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927957 0.000000 11 C 2.201903 1.320524 5.654944 11.322667 2.084632 12 C 2.428929 3.599160 3.369690 10.039917 3.467600 13 C 3.296759 4.404940 2.968400 10.008635 4.285968 14 C 4.602919 5.889424 2.476519 10.046346 5.720083 15 C 5.731836 6.920458 3.169827 10.357008 6.772328 16 C 4.697793 6.419054 1.303868 8.888699 5.968816 17 C 6.008212 8.025153 2.305286 7.756523 7.324416 18 C 5.221107 7.349928 1.377438 6.859216 6.524976 19 C 8.228277 10.366266 6.483146 1.162239 9.078718 20 C 5.608525 7.846404 2.461030 5.390397 6.827371 21 C 6.522752 8.777612 3.730526 4.829850 7.698389 22 C 7.247506 9.497791 4.874886 3.508083 8.313639 23 C 7.172048 9.376988 5.086128 2.591339 8.142576 24 C 6.347802 8.507687 4.248049 3.509884 7.318965 25 C 5.513720 7.703423 2.867339 4.832066 6.620222 26 C 4.032523 4.368329 4.425233 11.345278 4.659879 27 C 4.408339 4.469456 5.183498 11.515523 4.782694 28 C 5.496021 5.049860 6.532816 12.830094 5.634745 29 C 6.187670 5.515368 7.205976 13.918379 6.311917 30 C 5.926709 5.429385 6.685878 13.787730 6.218846 31 C 4.917779 4.876476 5.360282 12.567068 5.442906 32 H 2.099795 2.149816 6.334945 9.624555 1.081753 33 H 3.230629 2.148021 6.151671 12.269061 3.144841 34 H 3.229009 5.002056 1.921693 8.162676 4.361390 35 H 5.082050 6.130177 3.320911 10.942717 6.139864 36 H 6.876773 8.915196 3.348993 7.712114 8.177474 37 H 6.891971 9.104699 4.071570 5.633663 8.093841 38 H 8.079707 10.312236 5.833898 3.489092 9.114828 39 H 6.607999 8.650380 4.888179 3.492866 7.456556 40 H 5.101100 7.181644 2.519350 5.646940 6.183415 41 H 4.195573 4.527639 4.927263 10.708770 4.579670 42 H 7.135907 6.242027 8.279488 14.920586 7.138393 43 H 6.722919 6.104816 7.446189 14.699348 6.989627 44 H 3.256576 3.959819 4.084385 10.971990 4.115712 45 H 2.511935 4.184315 2.758657 9.215226 3.742740 46 H 5.628509 6.944562 2.986740 9.629653 6.651282 47 H 6.629796 7.911758 3.467919 10.535641 7.733246 48 H 6.080015 6.931680 4.176792 11.319262 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788020 2.542723 1.564091 0.000000 15 C 5.879772 3.914627 2.559267 1.532888 0.000000 16 C 5.442575 2.965393 2.519490 1.503118 2.479308 17 C 7.204303 4.782153 4.813014 3.912256 4.670203 18 C 6.661864 4.379526 4.266508 3.668016 4.343727 19 C 10.360936 8.962799 8.925035 8.915562 9.256348 20 C 7.374867 5.359827 5.279504 4.930516 5.474336 21 C 8.368748 6.405272 6.525927 6.142996 6.763840 22 C 9.246665 7.484620 7.592216 7.340620 7.878802 23 C 9.242919 7.673312 7.625212 7.538688 7.927437 24 C 8.352187 6.826718 6.592810 6.594150 6.866876 25 C 7.375550 5.627585 5.337017 5.232399 5.557431 26 C 3.298165 2.514032 1.523567 2.534569 2.995632 27 C 3.710390 3.580682 2.532167 3.620004 3.662517 28 C 4.375658 4.720967 3.806715 4.767385 4.656429 29 C 4.688526 5.079993 4.350247 5.121795 5.096046 30 C 4.363249 4.392022 3.848214 4.420222 4.637410 31 C 3.672805 3.108368 2.562049 3.123245 3.615745 32 H 3.129313 4.453988 5.212209 6.623386 7.622730 33 H 1.081194 2.858399 3.576229 4.862502 5.899876 34 H 4.366780 2.653893 1.922022 2.480056 3.073655 35 H 4.908385 2.738588 2.167764 1.093678 2.154428 36 H 8.123984 5.740240 5.872315 4.948580 5.669753 37 H 8.615906 6.560190 6.818626 6.309552 7.041509 38 H 10.087249 8.347773 8.555200 8.272381 8.857741 39 H 8.597729 7.282563 6.933636 7.070183 7.209456 40 H 6.820358 5.136489 4.617546 4.606833 4.785553 41 H 3.993783 3.820293 2.723205 3.860304 3.814279 42 H 5.520902 6.127853 5.434079 6.172877 6.060657 43 H 5.014874 5.072944 4.697425 5.095097 5.350756 44 H 2.726358 1.091399 2.187957 2.814950 4.224995 45 H 3.301555 1.091499 2.176594 2.730010 4.173124 46 H 6.055748 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708817 3.511356 2.171037 1.093014 48 H 5.861764 4.237485 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228161 0.000000 21 C 4.719759 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941790 3.762217 2.451889 2.423444 25 C 4.157096 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752083 10.290046 6.760423 27 C 4.869612 7.232942 6.550393 10.525410 7.367877 28 C 6.123987 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983444 8.548523 12.909429 9.544153 30 C 5.868156 8.211952 7.959617 12.727807 9.090937 31 C 4.526454 6.850060 6.606926 11.486454 7.762238 32 H 6.751974 7.919927 7.032499 8.868966 7.123451 33 H 5.723516 7.622186 7.212808 11.277796 8.073485 34 H 2.436184 4.184679 3.169492 7.100537 3.779847 35 H 2.118643 4.260395 4.329889 9.798372 5.699544 36 H 3.490157 1.080555 2.214651 6.603665 2.938676 37 H 4.826334 2.738685 2.728250 4.582033 2.162193 38 H 6.863802 5.067704 4.646990 2.672758 3.406914 39 H 6.182554 5.881284 4.631996 2.674342 3.407062 40 H 3.777506 4.032294 2.684770 4.592372 2.151113 41 H 4.887107 7.130762 6.272196 9.761657 6.903005 42 H 7.638113 10.050432 9.625274 13.927486 10.614804 43 H 6.513100 8.771916 8.661001 13.621295 9.867024 44 H 3.381929 5.137870 5.005721 9.878838 6.125906 45 H 2.550380 3.917349 3.530037 8.124286 4.475619 46 H 2.764064 4.794657 4.184799 8.566118 5.079875 47 H 2.689893 4.481076 4.392490 9.426402 5.577310 48 H 3.434239 5.704170 5.400071 10.234679 6.522218 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033782 9.075266 9.029452 7.920553 6.709400 27 C 8.700379 9.608578 9.363336 8.141102 7.055677 28 C 10.083191 10.991818 10.722638 9.478807 8.417616 29 C 10.843166 11.851457 11.708761 10.519752 9.377254 30 C 10.324455 11.432528 11.452553 10.358158 9.126899 31 C 8.970373 10.102103 10.183132 9.140828 7.877976 32 H 7.902011 8.349429 8.074908 7.306863 6.800016 33 H 9.095451 10.057651 10.110047 9.201421 8.145113 34 H 5.110580 6.003486 5.847818 4.729487 3.537602 35 H 6.800737 8.070155 8.398356 7.541222 6.166399 36 H 2.928704 4.249047 5.271936 5.285650 4.289518 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253191 9.046739 8.670194 7.395965 6.411846 42 H 11.920655 12.917993 12.746564 11.537073 10.416426 43 H 11.053955 12.214246 12.317446 11.269090 10.005222 44 H 7.092593 8.250108 8.560385 7.781448 6.545145 45 H 5.418996 6.519401 6.815975 6.094624 4.903527 46 H 6.435283 7.421489 7.300178 6.144101 4.914715 47 H 6.773051 7.928157 8.083013 7.119444 5.808721 48 H 7.826865 8.928784 8.928315 7.816187 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632363 5.619147 6.445095 7.211835 7.222895 33 H 3.133941 3.638429 4.047224 4.051549 3.593587 34 H 3.193906 3.608862 4.993665 5.875491 5.632471 35 H 2.760413 4.038209 4.995286 5.051054 4.097994 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337202 9.144825 10.514366 11.160486 10.517379 38 H 10.054513 10.633260 12.018609 12.848780 12.383770 39 H 8.143520 8.179310 9.463109 10.596739 10.577003 40 H 5.888127 6.118053 7.457739 8.466624 8.308277 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736125 3.983708 4.921156 4.976791 4.043474 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321163 3.652280 4.735099 5.441106 5.223922 47 H 4.005067 4.724223 5.637667 5.959448 5.405797 48 H 2.663180 3.187434 3.925587 4.235472 3.849013 31 32 33 34 35 31 C 0.000000 32 H 6.483088 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432176 4.992601 4.943473 0.000000 35 H 2.826885 7.117659 4.779483 3.483021 0.000000 36 H 7.847484 8.722821 8.547668 5.226737 5.203740 37 H 9.140239 8.363629 9.278251 5.640306 6.814246 38 H 11.037464 9.107770 10.902371 7.027941 8.939606 39 H 9.436728 7.355962 9.471074 5.015978 8.079449 40 H 7.118467 6.432062 7.550274 2.749089 5.623584 41 H 3.368667 5.273178 4.193591 3.168537 4.519166 42 H 3.389583 7.994768 4.818571 6.929466 6.058259 43 H 2.135477 8.013885 4.107966 6.553552 4.569802 44 H 2.800644 5.152354 2.688988 3.638213 2.564082 45 H 4.101926 4.590906 3.792128 2.551071 3.022423 46 H 4.247329 7.394412 6.229620 2.649470 3.061933 47 H 4.426930 8.580167 6.823549 3.884171 2.514479 48 H 3.065669 7.872804 5.720516 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306847 0.000000 38 H 4.709204 2.457821 0.000000 39 H 6.300258 4.958166 4.303582 0.000000 40 H 4.761554 4.298864 4.957516 2.473736 0.000000 41 H 8.207777 8.808583 10.093147 7.332171 5.429171 42 H 11.086560 12.243699 13.920562 11.572732 9.485711 43 H 9.717749 11.163478 13.134150 11.540344 9.228530 44 H 6.028967 7.106490 9.059782 8.294960 6.099173 45 H 4.822905 5.523291 7.340201 6.664974 4.587905 46 H 5.806159 6.871085 8.446829 6.371390 4.035795 47 H 5.371783 6.958751 8.857329 7.538846 5.152528 48 H 6.700823 8.106797 9.918421 8.081789 5.696708 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469430 5.976516 4.522262 0.000000 45 H 4.562974 7.192362 6.079096 1.773114 0.000000 46 H 3.491174 6.396888 6.059438 4.762529 4.399948 47 H 4.892510 6.874093 5.986093 4.910843 4.820450 48 H 3.549991 5.132953 4.547079 4.414827 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916035412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000025 0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1615 1399. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 49. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2792 367. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000071 -0.000000324 -0.000000378 2 9 0.000000147 0.000000432 0.000000195 3 9 0.000000413 0.000001055 0.000000292 4 8 0.000000022 0.000000227 0.000000054 5 7 -0.000000059 0.000000059 0.000000493 6 7 -0.000000108 -0.000000022 0.000000622 7 7 -0.000000099 0.000000223 0.000000973 8 7 -0.000000067 -0.000000217 -0.000000346 9 7 -0.000000355 -0.000001082 -0.000000506 10 6 -0.000000047 0.000000042 0.000000733 11 6 0.000000003 0.000000308 0.000000777 12 6 -0.000000054 0.000000079 0.000000313 13 6 0.000000051 0.000000231 0.000000013 14 6 0.000000058 0.000000200 -0.000000142 15 6 0.000000207 0.000000320 -0.000000370 16 6 -0.000000009 -0.000000137 -0.000000281 17 6 -0.000000221 -0.000000579 -0.000000424 18 6 -0.000000116 -0.000000402 -0.000000358 19 6 -0.000000453 -0.000000939 -0.000000604 20 6 -0.000000177 -0.000000602 -0.000000368 21 6 -0.000000279 -0.000000865 -0.000000378 22 6 -0.000000240 -0.000001018 -0.000000470 23 6 -0.000000275 -0.000000838 -0.000000454 24 6 -0.000000189 -0.000000615 -0.000000339 25 6 -0.000000083 -0.000000508 -0.000000393 26 6 0.000000237 0.000000503 0.000000140 27 6 0.000000138 0.000000674 0.000000291 28 6 0.000000389 0.000000845 0.000000352 29 6 0.000000357 0.000001011 0.000000325 30 6 0.000000224 0.000000839 0.000000396 31 6 0.000000270 0.000000507 0.000000321 32 1 -0.000000143 -0.000000031 0.000000877 33 1 0.000000040 0.000000358 0.000000800 34 1 0.000000098 0.000000012 -0.000000089 35 1 0.000000098 0.000000125 -0.000000095 36 1 -0.000000225 -0.000000725 -0.000000474 37 1 -0.000000338 -0.000000930 -0.000000423 38 1 -0.000000416 -0.000001162 -0.000000501 39 1 -0.000000163 -0.000000486 -0.000000426 40 1 -0.000000065 -0.000000258 -0.000000386 41 1 0.000000218 0.000000597 0.000000135 42 1 0.000000431 0.000001185 0.000000394 43 1 0.000000294 0.000000888 0.000000380 44 1 -0.000000005 0.000000053 0.000000393 45 1 -0.000000080 -0.000000106 0.000000251 46 1 0.000000185 0.000000311 -0.000000433 47 1 0.000000198 0.000000256 -0.000000566 48 1 0.000000264 0.000000509 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001185 RMS 0.000000451 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 0.000000031 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 4.50D-11 DEPred=-5.00D-12 R=-9.00D+00 Trust test=-9.00D+00 RLast= 4.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.67008327D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 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0.00000 0.00000 0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 -0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 -0.00000 0.00000 -0.00000 -0.00000 -3.11194 D5 1.26012 0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 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0.00000 0.00000 3.14047 D30 0.91529 -0.00000 0.00000 0.00000 0.00000 0.91530 D31 3.03274 -0.00000 0.00000 0.00000 0.00000 3.03274 D32 -1.13711 0.00000 0.00000 0.00000 0.00000 -1.13711 D33 3.04566 -0.00000 0.00000 0.00000 0.00000 3.04566 D34 -1.12008 -0.00000 0.00000 0.00000 0.00000 -1.12008 D35 0.99325 0.00000 0.00000 0.00000 0.00000 0.99326 D36 -1.14883 -0.00000 0.00000 0.00000 0.00000 -1.14883 D37 0.96861 0.00000 0.00000 0.00000 0.00000 0.96861 D38 3.08194 0.00000 0.00000 0.00000 0.00000 3.08195 D39 -1.04907 0.00000 0.00000 0.00000 0.00000 -1.04907 D40 1.07927 0.00000 0.00000 0.00000 0.00000 1.07927 D41 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 D42 3.12177 0.00000 0.00000 0.00000 0.00000 3.12177 D43 -1.03307 0.00000 0.00000 0.00000 0.00000 -1.03307 D44 1.03111 0.00000 0.00000 0.00000 0.00000 1.03112 D45 1.01597 -0.00000 0.00000 0.00000 0.00000 1.01597 D46 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D47 -1.07469 -0.00000 0.00000 0.00000 0.00000 -1.07469 D48 -0.01481 0.00000 0.00000 0.00000 0.00000 -0.01481 D49 -3.13958 0.00000 0.00000 0.00000 0.00000 -3.13958 D50 2.06678 -0.00000 0.00000 0.00000 0.00000 2.06678 D51 -1.05800 0.00000 0.00000 0.00000 0.00000 -1.05800 D52 -2.11352 0.00000 0.00000 0.00000 0.00000 -2.11352 D53 1.04489 0.00000 0.00000 0.00000 0.00000 1.04489 D54 1.00530 -0.00000 0.00000 0.00000 0.00000 1.00530 D55 3.10089 -0.00000 0.00000 0.00000 0.00000 3.10089 D56 -1.09044 -0.00000 0.00000 0.00000 0.00000 -1.09044 D57 -1.13255 0.00000 0.00000 0.00000 0.00000 -1.13255 D58 0.96304 0.00000 0.00000 0.00000 0.00000 0.96304 D59 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D60 3.08475 0.00000 0.00000 0.00000 0.00000 3.08475 D61 -1.10285 0.00000 0.00000 0.00000 0.00000 -1.10285 D62 0.98900 0.00000 0.00000 0.00000 0.00000 0.98900 D63 2.36157 0.00000 0.00000 0.00001 0.00001 2.36158 D64 -0.80685 0.00000 0.00000 0.00001 0.00001 -0.80684 D65 -1.77326 -0.00000 0.00000 0.00001 0.00001 -1.77325 D66 1.34150 0.00000 0.00000 0.00001 0.00001 1.34151 D67 0.30085 -0.00000 0.00000 0.00001 0.00001 0.30085 D68 -2.86758 0.00000 0.00000 0.00001 0.00001 -2.86757 D69 -0.01272 -0.00000 0.00000 -0.00000 -0.00000 -0.01272 D70 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D71 3.10374 0.00000 0.00000 -0.00000 -0.00000 3.10374 D72 -0.02226 -0.00000 0.00000 -0.00000 -0.00000 -0.02226 D73 2.87519 -0.00000 0.00000 -0.00002 -0.00002 2.87517 D74 -0.26812 -0.00000 0.00000 -0.00001 -0.00001 -0.26814 D75 -0.28279 -0.00000 0.00000 -0.00001 -0.00001 -0.28281 D76 2.85708 -0.00000 0.00000 -0.00001 -0.00001 2.85707 D77 3.12930 0.00000 0.00000 0.00000 0.00000 3.12930 D78 -0.03126 0.00000 0.00000 -0.00000 -0.00000 -0.03126 D79 -0.01059 0.00000 0.00000 -0.00000 -0.00000 -0.01059 D80 3.11204 -0.00000 0.00000 -0.00000 -0.00000 3.11204 D81 -3.13240 -0.00000 0.00000 -0.00000 -0.00000 -3.13241 D82 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D85 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.949896D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.974688 6.690760 2 9 0 -2.005712 10.809890 2.800685 3 9 0 2.376882 9.376344 -0.045205 4 8 0 1.082202 8.429154 4.468245 5 7 0 1.113726 11.197462 5.094418 6 7 0 2.110731 10.925699 5.960573 7 7 0 2.709674 12.600565 4.564307 8 7 0 -0.487486 7.381427 6.489830 9 7 0 3.762027 4.214172 11.976209 10 6 0 3.041273 11.791809 5.602526 11 6 0 1.488461 12.192836 4.270743 12 6 0 -0.111224 10.433393 5.111897 13 6 0 -0.056028 9.193827 4.178893 14 6 0 -1.351087 8.339119 4.375554 15 6 0 -1.359639 7.114140 3.454089 16 6 0 -1.472873 7.892050 5.805471 17 6 0 -2.183147 7.278339 8.048179 18 6 0 -0.863340 7.033938 7.768627 19 6 0 2.979138 4.695375 11.264641 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114190 6.366095 10.060063 22 6 0 0.815955 5.792539 10.910348 23 6 0 2.015210 5.286094 10.390444 24 6 0 2.268736 5.363321 9.014990 25 6 0 1.329043 5.936210 8.173048 26 6 0 0.063084 9.648904 2.729765 27 6 0 1.179770 9.297355 1.971190 28 6 0 1.290968 9.730392 0.659124 29 6 0 0.322973 10.513905 0.051134 30 6 0 -0.795759 10.871927 0.795769 31 6 0 -0.904814 10.438427 2.106544 32 1 0 3.992245 11.844982 6.115375 33 1 0 0.847747 12.585383 3.493330 34 1 0 0.913498 7.994712 5.326201 35 1 0 -2.211900 8.970714 4.138447 36 1 0 -2.733203 7.070673 8.954774 37 1 0 -1.027597 6.774989 10.479589 38 1 0 0.624866 5.741255 11.976802 39 1 0 3.197446 4.972049 8.613623 40 1 0 1.520218 5.990328 7.107174 41 1 0 1.956271 8.687225 2.415417 42 1 0 0.444784 10.833875 -0.977525 43 1 0 -1.585661 11.482757 0.372738 44 1 0 -0.939444 11.086309 4.831002 45 1 0 -0.257527 10.108587 6.143626 46 1 0 -0.475117 6.499509 3.636287 47 1 0 -2.250846 6.507579 3.634406 48 1 0 -1.360419 7.421573 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790051 0.000000 5 N 5.436665 3.891313 5.597120 2.838417 0.000000 6 N 5.915081 5.190703 6.208116 3.085069 1.348369 7 N 7.622599 5.343383 5.635064 4.478678 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367285 9 N 9.343900 12.687022 13.156026 9.017597 10.155731 10 C 7.197948 5.855470 6.178410 4.053640 2.080111 11 C 6.593034 4.035202 5.229658 3.790693 1.345227 12 C 4.083234 3.012065 5.822690 2.419819 1.443817 13 C 4.030936 2.883121 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875091 2.436718 3.842160 15 C 3.713294 3.808269 5.596804 2.953027 5.047944 16 C 1.735557 4.222138 7.159200 2.933439 4.256975 17 C 1.713547 6.327680 9.523568 4.980242 5.912157 18 C 2.541054 6.343759 8.777350 4.077289 5.328707 19 C 8.184604 11.570418 12.255072 7.983137 9.155793 20 C 3.980310 7.628429 9.477667 4.755231 6.038313 21 C 4.696554 8.719159 10.834366 6.079145 7.036158 22 C 6.070422 9.944961 11.632037 6.965869 7.945244 23 C 6.760362 10.211982 11.214443 6.769178 7.987793 24 C 6.292555 9.303419 9.909751 5.610711 7.123351 25 C 4.977691 7.983459 8.970628 4.472277 6.099598 26 C 5.258510 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645482 3.656408 28 C 7.586999 4.076726 1.341878 4.030658 4.674991 29 C 7.831497 3.615303 2.349865 4.943024 5.150462 30 C 6.916897 2.342546 3.606890 4.793845 4.714922 31 C 5.596671 1.353438 4.065411 3.682803 3.684837 32 H 7.980657 6.930662 6.830543 4.780091 3.122100 33 H 6.782825 3.431378 5.015717 4.275472 2.135545 34 H 4.110056 4.777577 5.736061 0.976365 3.217363 35 H 2.840965 2.283569 6.222893 3.354574 4.114860 36 H 2.448669 7.237665 10.603240 6.044148 6.836051 37 H 4.420603 8.729415 11.363485 6.582079 7.289965 38 H 6.768008 10.807966 12.681170 7.988265 8.796385 39 H 7.118212 9.743895 9.749176 5.797413 7.448655 40 H 4.920740 7.362487 7.959617 3.619901 5.597380 41 H 6.556613 4.511258 2.589683 2.246041 3.766726 42 H 8.865274 4.503374 2.593573 5.987102 6.119491 43 H 7.356769 2.554236 4.507039 5.763260 5.446315 44 H 4.151768 2.309874 6.139983 3.358440 2.072981 45 H 3.489196 3.837086 6.765938 2.724385 2.041279 46 H 4.206826 4.649767 5.473889 2.615517 5.169268 47 H 3.464304 4.389198 6.571545 3.936616 5.953736 48 H 4.608590 3.471785 4.877946 3.352112 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416298 0.000000 9 N 9.162928 11.241678 7.628251 0.000000 10 C 1.320702 1.357182 5.717597 9.927935 0.000000 11 C 2.201903 1.320524 5.654942 11.322649 2.084632 12 C 2.428929 3.599160 3.369684 10.039898 3.467600 13 C 3.296757 4.404942 2.968397 10.008628 4.285967 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731834 6.920459 3.169830 10.357017 6.772326 16 C 4.697797 6.419057 1.303868 8.888699 5.968820 17 C 6.008221 8.025158 2.305287 7.756522 7.324425 18 C 5.221108 7.349928 1.377438 6.859215 6.524978 19 C 8.228257 10.366249 6.483145 1.162239 9.078700 20 C 5.608518 7.846398 2.461030 5.390397 6.827366 21 C 6.522736 8.777594 3.730524 4.829850 7.698374 22 C 7.247486 9.497770 4.874885 3.508082 8.313619 23 C 7.172031 9.376974 5.086127 2.591339 8.142561 24 C 6.347793 8.507685 4.248051 3.509883 7.318960 25 C 5.513717 7.703426 2.867341 4.832066 6.620223 26 C 4.032516 4.368328 4.425231 11.345273 4.659872 27 C 4.408329 4.469458 5.183496 11.515520 4.782687 28 C 5.496011 5.049859 6.532815 12.830091 5.634735 29 C 6.187659 5.515362 7.205975 13.918374 6.311906 30 C 5.926700 5.429376 6.685878 13.787724 6.218835 31 C 4.917772 4.876470 5.360281 12.567061 5.442898 32 H 2.099795 2.149816 6.334945 9.624532 1.081753 33 H 3.230629 2.148021 6.151668 12.269043 3.144841 34 H 3.229006 5.002061 1.921694 8.162671 4.361391 35 H 5.082052 6.130177 3.320910 10.942715 6.139865 36 H 6.876784 8.915201 3.348994 7.712112 8.177485 37 H 6.891952 9.104674 4.071567 5.633663 8.093820 38 H 8.079682 10.312208 5.833896 3.489092 9.114802 39 H 6.607994 8.650384 4.888181 3.492866 7.456556 40 H 5.101107 7.181658 2.519354 5.646940 6.183426 41 H 4.195564 4.527646 4.927261 10.708767 4.579666 42 H 7.135896 6.242020 8.279488 14.920582 7.138380 43 H 6.722911 6.104805 7.446189 14.699341 6.989615 44 H 3.256577 3.959818 4.084377 10.971968 4.115712 45 H 2.511937 4.184314 2.758649 9.215203 3.742741 46 H 5.628505 6.944566 2.986744 9.629665 6.651281 47 H 6.629795 7.911760 3.467924 10.535655 7.733246 48 H 6.080011 6.931680 4.176795 11.319271 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788022 2.542724 1.564091 0.000000 15 C 5.879775 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965393 2.519490 1.503118 2.479308 17 C 7.204305 4.782153 4.813014 3.912257 4.670203 18 C 6.661861 4.379520 4.266505 3.668016 4.343730 19 C 10.360919 8.962781 8.925028 8.915562 9.256357 20 C 7.374859 5.359816 5.279501 4.930517 5.474341 21 C 8.368729 6.405253 6.525919 6.142994 6.763846 22 C 9.246644 7.484599 7.592207 7.340618 7.878810 23 C 9.242905 7.673296 7.625206 7.538688 7.927445 24 C 8.352184 6.826710 6.592809 6.594153 6.866884 25 C 7.375551 5.627581 5.337018 5.232401 5.557437 26 C 3.298167 2.514032 1.523566 2.534569 2.995633 27 C 3.710397 3.580682 2.532167 3.620003 3.662515 28 C 4.375663 4.720968 3.806714 4.767384 4.656428 29 C 4.688526 5.079993 4.350247 5.121796 5.096047 30 C 4.363245 4.392022 3.848214 4.420223 4.637412 31 C 3.672802 3.108369 2.562050 3.123246 3.615747 32 H 3.129313 4.453988 5.212206 6.623387 7.622728 33 H 1.081193 2.858399 3.576235 4.862504 5.899881 34 H 4.366786 2.653892 1.922023 2.480058 3.073656 35 H 4.908386 2.738590 2.167764 1.093678 2.154428 36 H 8.123985 5.740241 5.872315 4.948580 5.669753 37 H 8.615879 6.560166 6.818614 6.309547 7.041514 38 H 10.087221 8.347749 8.555189 8.272379 8.857749 39 H 8.597732 7.282558 6.933638 7.070187 7.209464 40 H 6.820370 5.136493 4.617552 4.606838 4.785558 41 H 3.993794 3.820293 2.723204 3.860302 3.814275 42 H 5.520902 6.127853 5.434079 6.172878 6.060658 43 H 5.014867 5.072944 4.697425 5.095099 5.350760 44 H 2.726356 1.091399 2.187958 2.814949 4.224995 45 H 3.301554 1.091499 2.176595 2.730013 4.173126 46 H 6.055753 4.217260 2.780181 2.167488 1.092404 47 H 6.834433 4.708818 3.511356 2.171037 1.093014 48 H 5.861767 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290041 6.760420 27 C 4.869611 7.232941 6.550392 10.525406 7.367875 28 C 6.123986 8.525267 7.902971 11.860789 8.747643 29 C 6.573552 8.983444 8.548522 12.909425 9.544151 30 C 5.868157 8.211953 7.959616 12.727801 9.090935 31 C 4.526455 6.850060 6.606925 11.486448 7.762236 32 H 6.751979 7.919938 7.032503 8.868946 7.123448 33 H 5.723517 7.622184 7.212803 11.277780 8.073477 34 H 2.436186 4.184682 3.169493 7.100533 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777508 4.032291 2.684770 4.592372 2.151113 41 H 4.887105 7.130761 6.272195 9.761654 6.903003 42 H 7.638113 10.050432 9.625273 13.927482 10.614802 43 H 6.513102 8.771917 8.661000 13.621289 9.867022 44 H 3.381926 5.137866 5.005712 9.878818 6.125892 45 H 2.550382 3.917351 3.530030 8.124264 4.475605 46 H 2.764064 4.794657 4.184802 8.566129 5.079882 47 H 2.689893 4.481076 4.392495 9.426415 5.577319 48 H 3.434239 5.704170 5.400074 10.234687 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033774 9.075258 9.029447 7.920554 6.709402 27 C 8.700373 9.608572 9.363333 8.141104 7.055679 28 C 10.083185 10.991812 10.722635 9.478810 8.417619 29 C 10.843160 11.851450 11.708758 10.519754 9.377257 30 C 10.324447 11.432520 11.452548 10.358159 9.126901 31 C 8.970365 10.102094 10.183127 9.140828 7.877978 32 H 7.901998 8.349411 8.074893 7.306858 6.800018 33 H 9.095430 10.057629 10.110033 9.201419 8.145115 34 H 5.110576 6.003481 5.847815 4.729487 3.537604 35 H 6.800733 8.070152 8.398354 7.541223 6.166400 36 H 2.928706 4.249049 5.271934 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253185 9.046734 8.670192 7.395967 6.411849 42 H 11.920648 12.917986 12.746562 11.537075 10.416430 43 H 11.053947 12.214237 12.317441 11.269090 10.005225 44 H 7.092570 8.250084 8.560367 7.781437 6.545137 45 H 5.418973 6.519377 6.815955 6.094611 4.903518 46 H 6.435291 7.421499 7.300188 6.144111 4.914723 47 H 6.773063 7.928170 8.083026 7.119454 5.808729 48 H 7.826871 8.928790 8.928322 7.816195 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632355 5.619136 6.445081 7.211820 7.222882 33 H 3.133949 3.638445 4.047239 4.051558 3.593589 34 H 3.193906 3.608861 4.993664 5.875490 5.632472 35 H 2.760413 4.038208 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023516 9.207202 37 H 8.337190 9.144815 10.514356 11.160475 10.517367 38 H 10.054502 10.633251 12.018600 12.848770 12.383758 39 H 8.143524 8.179315 9.463115 10.596744 10.577007 40 H 5.888135 6.118061 7.457747 8.466632 8.308285 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976794 4.043477 45 H 3.459559 4.486998 5.711448 6.133492 5.428808 46 H 3.321164 3.652279 4.735099 5.441107 5.223925 47 H 4.005067 4.724221 5.637665 5.959449 5.405799 48 H 2.663180 3.187431 3.925586 4.235473 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483079 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432177 4.992600 4.943480 0.000000 35 H 2.826887 7.117660 4.779482 3.483023 0.000000 36 H 7.847485 8.722835 8.547666 5.226740 5.203740 37 H 9.140226 8.363612 9.278222 5.640300 6.814240 38 H 11.037452 9.107746 10.902342 7.027935 8.939600 39 H 9.436732 7.355961 9.471079 5.015980 8.079452 40 H 7.118474 6.432072 7.550287 2.749096 5.623589 41 H 3.368667 5.273170 4.193610 3.168535 4.519165 42 H 3.389583 7.994752 4.818579 6.929466 6.058259 43 H 2.135477 8.013871 4.107962 6.553553 4.569803 44 H 2.800646 5.152355 2.688985 3.638212 2.564083 45 H 4.101927 4.590907 3.792125 2.551069 3.022429 46 H 4.247332 7.394409 6.229628 2.649470 3.061933 47 H 4.426932 8.580166 6.823553 3.884173 2.514479 48 H 3.065672 7.872798 5.720522 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306855 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761549 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808574 10.093139 7.332176 5.429179 42 H 11.086561 12.243689 13.920553 11.572738 9.485719 43 H 9.717751 11.163465 13.134138 11.540348 9.228537 44 H 6.028963 7.106461 9.059753 8.294954 6.099174 45 H 4.822908 5.523265 7.340174 6.664965 4.587904 46 H 5.806159 6.871092 8.446840 6.371399 4.035801 47 H 5.371783 6.958762 8.857344 7.538855 5.152532 48 H 6.700823 8.106801 9.918427 8.081798 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976520 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491170 6.396890 6.059441 4.762528 4.399948 47 H 4.892506 6.874093 5.986096 4.910843 4.820452 48 H 3.549986 5.132954 4.547082 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918819455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000023 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2858 2397. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 2858 2397. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000006 -0.000000322 -0.000000348 2 9 0.000000181 0.000000388 0.000000249 3 9 0.000000410 0.000001064 0.000000289 4 8 0.000000144 0.000000176 0.000000027 5 7 -0.000000166 0.000000222 0.000000417 6 7 0.000000006 -0.000000165 0.000000729 7 7 -0.000000205 0.000000070 0.000000925 8 7 0.000000035 -0.000000195 -0.000000258 9 7 -0.000000398 -0.000001096 -0.000000546 10 6 -0.000000108 0.000000228 0.000000719 11 6 0.000000205 0.000000331 0.000000736 12 6 -0.000000050 -0.000000057 0.000000314 13 6 0.000000061 0.000000200 0.000000035 14 6 0.000000119 0.000000132 -0.000000160 15 6 0.000000177 0.000000341 -0.000000416 16 6 -0.000000140 -0.000000034 -0.000000305 17 6 -0.000000158 -0.000000480 -0.000000458 18 6 -0.000000179 -0.000000546 -0.000000227 19 6 -0.000000291 -0.000000981 -0.000000446 20 6 -0.000000184 -0.000000573 -0.000000465 21 6 -0.000000302 -0.000000850 -0.000000408 22 6 -0.000000313 -0.000000997 -0.000000475 23 6 -0.000000295 -0.000000855 -0.000000536 24 6 -0.000000196 -0.000000580 -0.000000385 25 6 -0.000000080 -0.000000476 -0.000000358 26 6 0.000000155 0.000000531 0.000000072 27 6 0.000000187 0.000000693 0.000000247 28 6 0.000000385 0.000000843 0.000000372 29 6 0.000000357 0.000001002 0.000000286 30 6 0.000000207 0.000000829 0.000000422 31 6 0.000000238 0.000000536 0.000000331 32 1 -0.000000170 -0.000000024 0.000000905 33 1 0.000000045 0.000000344 0.000000804 34 1 -0.000000041 0.000000065 0.000000008 35 1 0.000000107 0.000000189 -0.000000115 36 1 -0.000000229 -0.000000730 -0.000000493 37 1 -0.000000355 -0.000000963 -0.000000418 38 1 -0.000000433 -0.000001193 -0.000000480 39 1 -0.000000151 -0.000000482 -0.000000429 40 1 -0.000000050 -0.000000263 -0.000000389 41 1 0.000000223 0.000000630 0.000000131 42 1 0.000000428 0.000001183 0.000000401 43 1 0.000000304 0.000000871 0.000000375 44 1 -0.000000042 0.000000113 0.000000345 45 1 -0.000000115 -0.000000172 0.000000283 46 1 0.000000206 0.000000301 -0.000000432 47 1 0.000000199 0.000000259 -0.000000563 48 1 0.000000266 0.000000492 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001193 RMS 0.000000453 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 0.000000041 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= -5.28D-11 DEPred=-3.95D-12 R= 1.34D+01 Trust test= 1.34D+01 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.63769346D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 -0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98995 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 -0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 -0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 -0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11769 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11194 0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 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-3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.884640D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963367 7.974709 6.690770 2 9 0 -2.005715 10.809882 2.800680 3 9 0 2.376883 9.376340 -0.045206 4 8 0 1.082206 8.429164 4.468250 5 7 0 1.113723 11.197473 5.094412 6 7 0 2.110722 10.925720 5.960578 7 7 0 2.709675 12.600570 4.564297 8 7 0 -0.487482 7.381433 6.489836 9 7 0 3.762018 4.214138 11.976201 10 6 0 3.041266 11.791827 5.602529 11 6 0 1.488465 12.192837 4.270729 12 6 0 -0.111225 10.433402 5.111891 13 6 0 -0.056026 9.193833 4.178893 14 6 0 -1.351083 8.339123 4.375559 15 6 0 -1.359634 7.114140 3.454099 16 6 0 -1.472868 7.892061 5.805478 17 6 0 -2.183141 7.278358 8.048188 18 6 0 -0.863336 7.033947 7.768634 19 6 0 2.979132 4.695349 11.264636 20 6 0 0.124100 6.441116 8.680369 21 6 0 -0.114195 6.366077 10.060065 22 6 0 0.815947 5.792511 10.910347 23 6 0 2.015207 5.286077 10.390442 24 6 0 2.268739 5.363324 9.014990 25 6 0 1.329048 5.936221 8.173051 26 6 0 0.063085 9.648903 2.729763 27 6 0 1.179773 9.297355 1.971190 28 6 0 1.290968 9.730387 0.659121 29 6 0 0.322970 10.513893 0.051128 30 6 0 -0.795764 10.871914 0.795762 31 6 0 -0.904816 10.438420 2.106539 32 1 0 3.992234 11.845007 6.115385 33 1 0 0.847756 12.585374 3.493306 34 1 0 0.913500 7.994723 5.326207 35 1 0 -2.211897 8.970716 4.138449 36 1 0 -2.733196 7.070697 8.954784 37 1 0 -1.027606 6.774960 10.479591 38 1 0 0.624853 5.741213 11.976798 39 1 0 3.197452 4.972059 8.613622 40 1 0 1.520228 5.990353 7.107179 41 1 0 1.956276 8.687230 2.415419 42 1 0 0.444778 10.833859 -0.977532 43 1 0 -1.585669 11.482739 0.372729 44 1 0 -0.939446 11.086317 4.830990 45 1 0 -0.257532 10.108602 6.143622 46 1 0 -0.475111 6.499511 3.636299 47 1 0 -2.250839 6.507579 3.634420 48 1 0 -1.360415 7.421568 2.405479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907963 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638187 4.240739 4.790054 0.000000 5 N 5.436655 3.891315 5.597122 2.838416 0.000000 6 N 5.915067 5.190706 6.208129 3.085074 1.348369 7 N 7.622590 5.343390 5.635062 4.478673 2.190152 8 N 2.553890 5.260149 7.408847 2.765586 4.367291 9 N 9.343901 12.687031 13.156031 9.017603 10.155759 10 C 7.197935 5.855476 6.178421 4.053642 2.080111 11 C 6.593027 4.035208 5.229649 3.790685 1.345227 12 C 4.083227 3.012063 5.822689 2.419819 1.443817 13 C 4.030933 2.883119 4.878049 1.401433 2.494206 14 C 2.844724 3.002238 5.875093 2.436718 3.842159 15 C 3.713298 3.808265 5.596806 2.953028 5.047944 16 C 1.735557 4.222134 7.159202 2.933438 4.256973 17 C 1.713547 6.327676 9.523570 4.980241 5.912154 18 C 2.541054 6.343759 8.777352 4.077290 5.328712 19 C 8.184604 11.570426 12.255077 7.983142 9.155819 20 C 3.980310 7.628432 9.477670 4.755234 6.038325 21 C 4.696555 8.719170 10.834374 6.079152 7.036183 22 C 6.070422 9.944972 11.632045 6.965876 7.945273 23 C 6.760363 10.211989 11.214446 6.769183 7.987815 24 C 6.292556 9.303419 9.909750 5.610711 7.123362 25 C 4.977692 7.983457 8.970625 4.472275 6.099602 26 C 5.258508 2.373359 3.623314 2.355570 3.015539 27 C 6.417899 3.622585 2.346308 2.645484 3.656409 28 C 7.586998 4.076726 1.341879 4.030661 4.674993 29 C 7.831494 3.615303 2.349865 4.943026 5.150465 30 C 6.916893 2.342547 3.606890 4.793847 4.714925 31 C 5.596666 1.353438 4.065411 3.682804 3.684841 32 H 7.980642 6.930667 6.830560 4.780095 3.122100 33 H 6.782821 3.431385 5.015695 4.275461 2.135545 34 H 4.110052 4.777574 5.736064 0.976366 3.217362 35 H 2.840964 2.283565 6.222893 3.354573 4.114859 36 H 2.448668 7.237660 10.603241 6.044147 6.836047 37 H 4.420604 8.729431 11.363498 6.582091 7.289997 38 H 6.768008 10.807981 12.681181 7.988276 8.796420 39 H 7.118213 9.743891 9.749171 5.797409 7.448660 40 H 4.920741 7.362477 7.959609 3.619891 5.597372 41 H 6.556614 4.511258 2.589683 2.246044 3.766725 42 H 8.865272 4.503374 2.593573 5.987104 6.119494 43 H 7.356764 2.554236 4.507039 5.763261 5.446319 44 H 4.151763 2.309872 6.139979 3.358440 2.072981 45 H 3.489184 3.837082 6.765939 2.724386 2.041279 46 H 4.206830 4.649763 5.473892 2.615518 5.169268 47 H 3.464310 4.389193 6.571548 3.936617 5.953736 48 H 4.608594 3.471781 4.877949 3.352114 5.254444 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426370 6.416300 0.000000 9 N 9.162959 11.241707 7.628251 0.000000 10 C 1.320702 1.357182 5.717601 9.927968 0.000000 11 C 2.201904 1.320524 5.654946 11.322675 2.084632 12 C 2.428929 3.599160 3.369691 10.039921 3.467600 13 C 3.296761 4.404940 2.968401 10.008637 4.285969 14 C 4.602920 5.889424 2.476519 10.046346 5.720084 15 C 5.731837 6.920458 3.169826 10.357005 6.772329 16 C 4.697794 6.419054 1.303868 8.888699 5.968817 17 C 6.008214 8.025154 2.305286 7.756523 7.324417 18 C 5.221110 7.349931 1.377439 6.859216 6.524980 19 C 8.228286 10.366276 6.483146 1.162239 9.078729 20 C 5.608530 7.846408 2.461030 5.390397 6.827377 21 C 6.522760 8.777620 3.730526 4.829850 7.698398 22 C 7.247516 9.497800 4.874886 3.508083 8.313649 23 C 7.172056 9.376996 5.086128 2.591339 8.142585 24 C 6.347807 8.507692 4.248049 3.509883 7.318972 25 C 5.513724 7.703427 2.867339 4.832066 6.620226 26 C 4.032524 4.368329 4.425233 11.345280 4.659879 27 C 4.408340 4.469456 5.183499 11.515526 4.782695 28 C 5.496022 5.049859 6.532817 12.830096 5.634745 29 C 6.187670 5.515367 7.205977 13.918381 6.311918 30 C 5.926709 5.429383 6.685878 13.787732 6.218846 31 C 4.917779 4.876475 5.360282 12.567070 5.442906 32 H 2.099795 2.149816 6.334948 9.624568 1.081753 33 H 3.230629 2.148021 6.151671 12.269067 3.144841 34 H 3.229011 5.002057 1.921694 8.162677 4.361392 35 H 5.082051 6.130176 3.320911 10.942717 6.139864 36 H 6.876774 8.915196 3.348994 7.712114 8.177476 37 H 6.891980 9.104708 4.071571 5.633662 8.093851 38 H 8.079717 10.312247 5.833899 3.489092 9.114840 39 H 6.608003 8.650384 4.888179 3.492866 7.456562 40 H 5.101101 7.181644 2.519349 5.646940 6.183416 41 H 4.195575 4.527639 4.927264 10.708773 4.579672 42 H 7.135908 6.242026 8.279489 14.920589 7.138393 43 H 6.722919 6.104815 7.446189 14.699350 6.989626 44 H 3.256576 3.959820 4.084386 10.971993 4.115712 45 H 2.511935 4.184315 2.758658 9.215230 3.742740 46 H 5.628511 6.944563 2.986739 9.629650 6.651284 47 H 6.629797 7.911758 3.467917 10.535637 7.733248 48 H 6.080017 6.931680 4.176792 11.319260 6.978187 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788020 2.542723 1.564091 0.000000 15 C 5.879772 3.914627 2.559267 1.532888 0.000000 16 C 5.442575 2.965392 2.519490 1.503118 2.479308 17 C 7.204304 4.782153 4.813014 3.912256 4.670203 18 C 6.661866 4.379527 4.266508 3.668016 4.343726 19 C 10.360943 8.962803 8.925037 8.915562 9.256346 20 C 7.374870 5.359829 5.279506 4.930516 5.474334 21 C 8.368755 6.405277 6.525930 6.142997 6.763838 22 C 9.246673 7.484625 7.592219 7.340620 7.878800 23 C 9.242925 7.673315 7.625214 7.538688 7.927435 24 C 8.352191 6.826720 6.592811 6.594150 6.866874 25 C 7.375552 5.627586 5.337017 5.232398 5.557429 26 C 3.298164 2.514032 1.523566 2.534569 2.995633 27 C 3.710389 3.580682 2.532167 3.620004 3.662517 28 C 4.375657 4.720967 3.806714 4.767385 4.656430 29 C 4.688524 5.079993 4.350247 5.121795 5.096046 30 C 4.363247 4.392021 3.848213 4.420221 4.637410 31 C 3.672804 3.108368 2.562049 3.123244 3.615745 32 H 3.129313 4.453988 5.212210 6.623387 7.622732 33 H 1.081193 2.858399 3.576228 4.862501 5.899874 34 H 4.366781 2.653893 1.922022 2.480056 3.073655 35 H 4.908385 2.738588 2.167764 1.093678 2.154428 36 H 8.123984 5.740239 5.872315 4.948580 5.669753 37 H 8.615914 6.560195 6.818630 6.309553 7.041508 38 H 10.087259 8.347779 8.555203 8.272382 8.857739 39 H 8.597732 7.282564 6.933636 7.070182 7.209454 40 H 6.820357 5.136488 4.617544 4.606832 4.785552 41 H 3.993782 3.820293 2.723205 3.860305 3.814280 42 H 5.520901 6.127852 5.434079 6.172877 6.060657 43 H 5.014872 5.072943 4.697424 5.095096 5.350756 44 H 2.726358 1.091399 2.187957 2.814949 4.224994 45 H 3.301555 1.091499 2.176595 2.730010 4.173124 46 H 6.055748 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708817 3.511356 2.171037 1.093014 48 H 5.861764 4.237485 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608066 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719759 3.026622 2.501583 3.716315 1.402132 22 C 5.975489 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941791 3.762217 2.451888 2.423444 25 C 4.157096 3.761967 2.484976 3.717585 1.401496 26 C 3.860786 6.241046 5.752084 10.290048 6.760424 27 C 4.869612 7.232942 6.550394 10.525412 7.367879 28 C 6.123987 8.525268 7.902973 11.860794 8.747645 29 C 6.573552 8.983443 8.548523 12.909431 9.544154 30 C 5.868155 8.211951 7.959617 12.727808 9.090938 31 C 4.526453 6.850059 6.606926 11.486455 7.762239 32 H 6.751975 7.919929 7.032503 8.868978 7.123457 33 H 5.723515 7.622186 7.212809 11.277802 8.073488 34 H 2.436184 4.184680 3.169493 7.100539 3.779848 35 H 2.118643 4.260395 4.329889 9.798372 5.699544 36 H 3.490157 1.080555 2.214651 6.603665 2.938677 37 H 4.826335 2.738684 2.728250 4.582033 2.162193 38 H 6.863802 5.067704 4.646990 2.672758 3.406914 39 H 6.182554 5.881285 4.631996 2.674342 3.407062 40 H 3.777505 4.032295 2.684770 4.592372 2.151113 41 H 4.887108 7.130763 6.272198 9.761659 6.903007 42 H 7.638113 10.050432 9.625275 13.927488 10.614805 43 H 6.513099 8.771914 8.661001 13.621297 9.867025 44 H 3.381928 5.137869 5.005721 9.878842 6.125907 45 H 2.550380 3.917349 3.530038 8.124290 4.475621 46 H 2.764064 4.794657 4.184798 8.566115 5.079873 47 H 2.689893 4.481076 4.392489 9.426398 5.577308 48 H 3.434239 5.704170 5.400071 10.234676 6.522217 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033785 9.075269 9.029453 7.920554 6.709400 27 C 8.700382 9.608581 9.363338 8.141104 7.055678 28 C 10.083194 10.991821 10.722640 9.478809 8.417617 29 C 10.843169 11.851460 11.708763 10.519753 9.377255 30 C 10.324457 11.432531 11.452554 10.358158 9.126898 31 C 8.970375 10.102104 10.183134 9.140828 7.877976 32 H 7.902021 8.349440 8.074918 7.306871 6.800022 33 H 9.095457 10.057658 10.110052 9.201424 8.145114 34 H 5.110583 6.003488 5.847820 4.729488 3.537603 35 H 6.800738 8.070157 8.398356 7.541222 6.166398 36 H 2.928703 4.249047 5.271936 5.285651 4.289519 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253194 9.046742 8.670197 7.395967 6.411848 42 H 11.920657 12.917995 12.746566 11.537074 10.416427 43 H 11.053956 12.214248 12.317447 11.269090 10.005222 44 H 7.092596 8.250112 8.560388 7.781449 6.545145 45 H 5.419000 6.519406 6.815979 6.094626 4.903527 46 H 6.435280 7.421486 7.300175 6.144099 4.914713 47 H 6.773049 7.928153 8.083010 7.119441 5.808719 48 H 7.826864 8.928782 8.928313 7.816185 6.534856 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632364 5.619148 6.445097 7.211836 7.222895 33 H 3.133939 3.638426 4.047220 4.051546 3.593584 34 H 3.193906 3.608863 4.993666 5.875492 5.632471 35 H 2.760412 4.038209 4.995286 5.051053 4.097992 36 H 7.295013 8.309026 9.596138 10.023514 9.207200 37 H 8.337205 9.144829 10.514369 11.160490 10.517382 38 H 10.054516 10.633263 12.018612 12.848783 12.383772 39 H 8.143520 8.179311 9.463110 10.596739 10.577003 40 H 5.888126 6.118052 7.457739 8.466623 8.308275 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736125 3.983708 4.921156 4.976791 4.043473 45 H 3.459559 4.486998 5.711448 6.133492 5.428806 46 H 3.321164 3.652281 4.735100 5.441107 5.223923 47 H 4.005067 4.724223 5.637667 5.959449 5.405797 48 H 2.663181 3.187434 3.925588 4.235473 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483088 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992604 4.943473 0.000000 35 H 2.826884 7.117659 4.779482 3.483021 0.000000 36 H 7.847483 8.722823 8.547668 5.226738 5.203740 37 H 9.140242 8.363639 9.278258 5.640309 6.814248 38 H 11.037466 9.107784 10.902379 7.027944 8.939607 39 H 9.436728 7.355969 9.471076 5.015978 8.079449 40 H 7.118465 6.432064 7.550272 2.749088 5.623583 41 H 3.368667 5.273180 4.193588 3.168538 4.519166 42 H 3.389583 7.994769 4.818567 6.929467 6.058258 43 H 2.135477 8.013884 4.107964 6.553552 4.569800 44 H 2.800643 5.152353 2.688989 3.638213 2.564081 45 H 4.101925 4.590905 3.792128 2.551071 3.022424 46 H 4.247330 7.394414 6.229619 2.649469 3.061933 47 H 4.426930 8.580169 6.823548 3.884171 2.514479 48 H 3.065670 7.872805 5.720514 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306846 0.000000 38 H 4.709204 2.457821 0.000000 39 H 6.300259 4.958166 4.303582 0.000000 40 H 4.761555 4.298864 4.957516 2.473736 0.000000 41 H 8.207778 8.808587 10.093151 7.332172 5.429171 42 H 11.086560 12.243703 13.920566 11.572733 9.485710 43 H 9.717747 11.163480 13.134153 11.540344 9.228528 44 H 6.028965 7.106494 9.059787 8.294961 6.099171 45 H 4.822905 5.523297 7.340207 6.664974 4.587903 46 H 5.806159 6.871083 8.446826 6.371387 4.035794 47 H 5.371782 6.958748 8.857325 7.538843 5.152527 48 H 6.700823 8.106796 9.918419 8.081787 5.696706 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469430 5.976516 4.522262 0.000000 45 H 4.562974 7.192362 6.079096 1.773114 0.000000 46 H 3.491175 6.396890 6.059438 4.762528 4.399948 47 H 4.892511 6.874093 5.986093 4.910843 4.820450 48 H 3.549991 5.132954 4.547079 4.414827 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656038 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9914980585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000029 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3249 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3636 725. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000143 -0.000000327 -0.000000341 2 9 0.000000058 0.000000466 0.000000228 3 9 0.000000367 0.000001060 0.000000350 4 8 0.000000021 0.000000224 0.000000049 5 7 -0.000000007 -0.000000097 0.000000658 6 7 -0.000000199 0.000000084 0.000000445 7 7 0.000000144 0.000000380 0.000000958 8 7 -0.000000093 -0.000000222 -0.000000335 9 7 -0.000000348 -0.000001081 -0.000000499 10 6 -0.000000093 -0.000000093 0.000000839 11 6 -0.000000203 0.000000182 0.000000790 12 6 0.000000005 0.000000159 0.000000318 13 6 0.000000084 0.000000259 0.000000203 14 6 0.000000059 0.000000175 -0.000000133 15 6 0.000000206 0.000000291 -0.000000349 16 6 0.000000099 -0.000000217 -0.000000166 17 6 -0.000000187 -0.000000600 -0.000000402 18 6 -0.000000127 -0.000000357 -0.000000472 19 6 -0.000000347 -0.000001011 -0.000000520 20 6 -0.000000186 -0.000000615 -0.000000319 21 6 -0.000000287 -0.000000851 -0.000000438 22 6 -0.000000398 -0.000000946 -0.000000432 23 6 -0.000000283 -0.000000841 -0.000000359 24 6 -0.000000153 -0.000000607 -0.000000512 25 6 -0.000000195 -0.000000445 -0.000000470 26 6 0.000000194 0.000000423 0.000000371 27 6 0.000000353 0.000000607 0.000000130 28 6 0.000000236 0.000001012 0.000000147 29 6 0.000000347 0.000000954 0.000000476 30 6 0.000000426 0.000000795 0.000000209 31 6 0.000000133 0.000000659 0.000000120 32 1 -0.000000122 -0.000000017 0.000000867 33 1 -0.000000001 0.000000408 0.000000731 34 1 0.000000100 0.000000018 -0.000000133 35 1 0.000000065 0.000000143 -0.000000113 36 1 -0.000000207 -0.000000711 -0.000000514 37 1 -0.000000300 -0.000000945 -0.000000437 38 1 -0.000000402 -0.000001165 -0.000000491 39 1 -0.000000113 -0.000000509 -0.000000435 40 1 -0.000000063 -0.000000264 -0.000000348 41 1 0.000000254 0.000000553 0.000000190 42 1 0.000000418 0.000001158 0.000000493 43 1 0.000000318 0.000000863 0.000000416 44 1 -0.000000004 0.000000048 0.000000401 45 1 -0.000000073 -0.000000103 0.000000186 46 1 0.000000190 0.000000317 -0.000000427 47 1 0.000000194 0.000000258 -0.000000569 48 1 0.000000262 0.000000528 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001165 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000052 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 7.28D-12 DEPred=-5.88D-12 R=-1.24D+00 Trust test=-1.24D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.57578157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.465568D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963375 7.974687 6.690760 2 9 0 -2.005712 10.809891 2.800684 3 9 0 2.376883 9.376343 -0.045203 4 8 0 1.082201 8.429154 4.468245 5 7 0 1.113726 11.197461 5.094419 6 7 0 2.110730 10.925698 5.960574 7 7 0 2.709675 12.600563 4.564308 8 7 0 -0.487486 7.381426 6.489830 9 7 0 3.762030 4.214175 11.976208 10 6 0 3.041273 11.791807 5.602527 11 6 0 1.488462 12.192835 4.270744 12 6 0 -0.111224 10.433393 5.111897 13 6 0 -0.056029 9.193827 4.178893 14 6 0 -1.351088 8.339119 4.375555 15 6 0 -1.359641 7.114141 3.454088 16 6 0 -1.472874 7.892050 5.805471 17 6 0 -2.183148 7.278338 8.048179 18 6 0 -0.863340 7.033937 7.768627 19 6 0 2.979140 4.695377 11.264640 20 6 0 0.124099 6.441115 8.680365 21 6 0 -0.114190 6.366095 10.060063 22 6 0 0.815955 5.792539 10.910348 23 6 0 2.015211 5.286095 10.390443 24 6 0 2.268737 5.363323 9.014989 25 6 0 1.329043 5.936212 8.173047 26 6 0 0.063083 9.648904 2.729765 27 6 0 1.179770 9.297354 1.971191 28 6 0 1.290968 9.730392 0.659125 29 6 0 0.322974 10.513905 0.051134 30 6 0 -0.795758 10.871927 0.795769 31 6 0 -0.904814 10.438427 2.106543 32 1 0 3.992245 11.844979 6.115377 33 1 0 0.847748 12.585382 3.493331 34 1 0 0.913497 7.994712 5.326201 35 1 0 -2.211901 8.970714 4.138447 36 1 0 -2.733203 7.070672 8.954774 37 1 0 -1.027597 6.774987 10.479588 38 1 0 0.624867 5.741255 11.976801 39 1 0 3.197447 4.972052 8.613622 40 1 0 1.520218 5.990330 7.107174 41 1 0 1.956270 8.687224 2.415418 42 1 0 0.444786 10.833874 -0.977525 43 1 0 -1.585660 11.482757 0.372737 44 1 0 -0.939444 11.086310 4.831002 45 1 0 -0.257528 10.108588 6.143627 46 1 0 -0.475119 6.499510 3.636286 47 1 0 -2.250847 6.507580 3.634406 48 1 0 -1.360420 7.421574 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907973 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240740 4.790050 0.000000 5 N 5.436666 3.891314 5.597120 2.838417 0.000000 6 N 5.915081 5.190705 6.208115 3.085068 1.348369 7 N 7.622600 5.343384 5.635063 4.478677 2.190152 8 N 2.553890 5.260150 7.408843 2.765584 4.367285 9 N 9.343900 12.687023 13.156022 9.017596 10.155728 10 C 7.197948 5.855472 6.178409 4.053639 2.080111 11 C 6.593035 4.035203 5.229657 3.790692 1.345227 12 C 4.083235 3.012066 5.822689 2.419819 1.443817 13 C 4.030936 2.883122 4.878049 1.401433 2.494205 14 C 2.844724 3.002243 5.875092 2.436718 3.842160 15 C 3.713294 3.808269 5.596803 2.953027 5.047943 16 C 1.735557 4.222139 7.159200 2.933439 4.256975 17 C 1.713547 6.327682 9.523568 4.980242 5.912157 18 C 2.541054 6.343761 8.777349 4.077289 5.328706 19 C 8.184604 11.570419 12.255069 7.983136 9.155791 20 C 3.980310 7.628430 9.477666 4.755230 6.038311 21 C 4.696554 8.719161 10.834364 6.079144 7.036157 22 C 6.070422 9.944962 11.632035 6.965868 7.945243 23 C 6.760362 10.211983 11.214440 6.769177 7.987791 24 C 6.292555 9.303419 9.909748 5.610710 7.123348 25 C 4.977691 7.983460 8.970625 4.472276 6.099595 26 C 5.258511 2.373360 3.623314 2.355568 3.015537 27 C 6.417900 3.622586 2.346308 2.645481 3.656408 28 C 7.587000 4.076727 1.341878 4.030658 4.674991 29 C 7.831498 3.615303 2.349865 4.943024 5.150462 30 C 6.916899 2.342546 3.606890 4.793845 4.714922 31 C 5.596672 1.353438 4.065411 3.682803 3.684838 32 H 7.980657 6.930663 6.830542 4.780090 3.122100 33 H 6.782826 3.431380 5.015716 4.275472 2.135545 34 H 4.110056 4.777578 5.736060 0.976365 3.217362 35 H 2.840965 2.283571 6.222894 3.354574 4.114861 36 H 2.448669 7.237667 10.603239 6.044148 6.836051 37 H 4.420603 8.729417 11.363484 6.582079 7.289965 38 H 6.768008 10.807967 12.681168 7.988265 8.796383 39 H 7.118212 9.743895 9.749172 5.797411 7.448651 40 H 4.920740 7.362486 7.959614 3.619899 5.597377 41 H 6.556613 4.511258 2.589683 2.246040 3.766725 42 H 8.865275 4.503374 2.593572 5.987101 6.119491 43 H 7.356771 2.554236 4.507039 5.763260 5.446316 44 H 4.151770 2.309876 6.139983 3.358440 2.072981 45 H 3.489197 3.837087 6.765938 2.724385 2.041279 46 H 4.206826 4.649767 5.473887 2.615517 5.169267 47 H 3.464304 4.389198 6.571545 3.936616 5.953736 48 H 4.608590 3.471784 4.877946 3.352112 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426364 6.416297 0.000000 9 N 9.162924 11.241673 7.628250 0.000000 10 C 1.320702 1.357182 5.717596 9.927930 0.000000 11 C 2.201903 1.320524 5.654942 11.322645 2.084632 12 C 2.428929 3.599160 3.369684 10.039897 3.467600 13 C 3.296757 4.404941 2.968397 10.008627 4.285967 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731833 6.920459 3.169830 10.357018 6.772326 16 C 4.697797 6.419057 1.303868 8.888699 5.968820 17 C 6.008221 8.025158 2.305287 7.756522 7.324424 18 C 5.221106 7.349927 1.377438 6.859216 6.524976 19 C 8.228253 10.366245 6.483145 1.162239 9.078695 20 C 5.608516 7.846396 2.461030 5.390397 6.827364 21 C 6.522734 8.777593 3.730524 4.829850 7.698372 22 C 7.247484 9.497768 4.874885 3.508083 8.313616 23 C 7.172028 9.376970 5.086127 2.591339 8.142557 24 C 6.347789 8.507680 4.248051 3.509883 7.318955 25 C 5.513714 7.703423 2.867341 4.832066 6.620219 26 C 4.032516 4.368327 4.425231 11.345271 4.659872 27 C 4.408329 4.469457 5.183495 11.515517 4.782687 28 C 5.496010 5.049858 6.532814 12.830088 5.634734 29 C 6.187659 5.515362 7.205975 13.918372 6.311906 30 C 5.926700 5.429377 6.685878 13.787723 6.218836 31 C 4.917773 4.876470 5.360282 12.567061 5.442898 32 H 2.099795 2.149816 6.334944 9.624526 1.081753 33 H 3.230629 2.148021 6.151668 12.269040 3.144841 34 H 3.229006 5.002060 1.921693 8.162670 4.361390 35 H 5.082052 6.130177 3.320910 10.942714 6.139865 36 H 6.876783 8.915201 3.348994 7.712113 8.177484 37 H 6.891951 9.104674 4.071567 5.633663 8.093819 38 H 8.079680 10.312206 5.833896 3.489092 9.114799 39 H 6.607989 8.650378 4.888181 3.492866 7.456550 40 H 5.101103 7.181654 2.519353 5.646940 6.183421 41 H 4.195563 4.527645 4.927260 10.708764 4.579665 42 H 7.135896 6.242020 8.279487 14.920580 7.138380 43 H 6.722912 6.104806 7.446189 14.699340 6.989616 44 H 3.256577 3.959818 4.084377 10.971967 4.115713 45 H 2.511937 4.184314 2.758649 9.215202 3.742741 46 H 5.628505 6.944565 2.986745 9.629666 6.651280 47 H 6.629795 7.911759 3.467924 10.535656 7.733246 48 H 6.080010 6.931679 4.176795 11.319272 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788022 2.542724 1.564091 0.000000 15 C 5.879775 3.914628 2.559266 1.532888 0.000000 16 C 5.442577 2.965394 2.519490 1.503118 2.479308 17 C 7.204305 4.782153 4.813014 3.912256 4.670203 18 C 6.661860 4.379520 4.266505 3.668016 4.343730 19 C 10.360916 8.962780 8.925027 8.915561 9.256358 20 C 7.374858 5.359816 5.279500 4.930516 5.474342 21 C 8.368728 6.405253 6.525918 6.142994 6.763846 22 C 9.246642 7.484599 7.592206 7.340618 7.878810 23 C 9.242902 7.673295 7.625205 7.538688 7.927446 24 C 8.352180 6.826708 6.592808 6.594152 6.866884 25 C 7.375548 5.627579 5.337017 5.232401 5.557437 26 C 3.298167 2.514032 1.523567 2.534569 2.995632 27 C 3.710397 3.580682 2.532167 3.620004 3.662515 28 C 4.375663 4.720968 3.806714 4.767384 4.656428 29 C 4.688526 5.079994 4.350247 5.121796 5.096046 30 C 4.363246 4.392023 3.848214 4.420223 4.637411 31 C 3.672802 3.108369 2.562050 3.123246 3.615747 32 H 3.129313 4.453988 5.212206 6.623386 7.622727 33 H 1.081194 2.858399 3.576235 4.862505 5.899881 34 H 4.366785 2.653892 1.922023 2.480059 3.073657 35 H 4.908386 2.738590 2.167765 1.093678 2.154428 36 H 8.123986 5.740241 5.872315 4.948580 5.669753 37 H 8.615879 6.560166 6.818613 6.309547 7.041515 38 H 10.087220 8.347748 8.555188 8.272379 8.857749 39 H 8.597728 7.282556 6.933636 7.070186 7.209465 40 H 6.820367 5.136491 4.617551 4.606838 4.785559 41 H 3.993793 3.820293 2.723204 3.860302 3.814275 42 H 5.520902 6.127853 5.434079 6.172878 6.060657 43 H 5.014868 5.072945 4.697425 5.095099 5.350759 44 H 2.726356 1.091399 2.187958 2.814949 4.224995 45 H 3.301554 1.091499 2.176595 2.730013 4.173126 46 H 6.055752 4.217260 2.780181 2.167488 1.092404 47 H 6.834433 4.708818 3.511356 2.171037 1.093014 48 H 5.861766 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752081 10.290039 6.760420 27 C 4.869611 7.232941 6.550391 10.525404 7.367874 28 C 6.123986 8.525267 7.902970 11.860787 8.747641 29 C 6.573553 8.983445 8.548521 12.909423 9.544150 30 C 5.868158 8.211954 7.959616 12.727800 9.090935 31 C 4.526456 6.850061 6.606926 11.486447 7.762236 32 H 6.751978 7.919937 7.032501 8.868940 7.123445 33 H 5.723517 7.622184 7.212803 11.277778 8.073476 34 H 2.436186 4.184682 3.169493 7.100532 3.779845 35 H 2.118643 4.260395 4.329888 9.798369 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777508 4.032291 2.684770 4.592372 2.151113 41 H 4.887105 7.130760 6.272193 9.761651 6.903001 42 H 7.638114 10.050433 9.625273 13.927480 10.614801 43 H 6.513103 8.771918 8.661001 13.621288 9.867022 44 H 3.381928 5.137867 5.005712 9.878817 6.125892 45 H 2.550383 3.917352 3.530030 8.124263 4.475605 46 H 2.764064 4.794657 4.184802 8.566130 5.079883 47 H 2.689893 4.481077 4.392495 9.426416 5.577320 48 H 3.434239 5.704170 5.400074 10.234687 6.522224 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033774 9.075257 9.029446 7.920552 6.709400 27 C 8.700372 9.608570 9.363331 8.141102 7.055677 28 C 10.083184 10.991810 10.722633 9.478807 8.417617 29 C 10.843159 11.851449 11.708757 10.519752 9.377256 30 C 10.324447 11.432520 11.452548 10.358157 9.126900 31 C 8.970365 10.102094 10.183127 9.140827 7.877977 32 H 7.901995 8.349407 8.074888 7.306852 6.800013 33 H 9.095429 10.057628 10.110031 9.201416 8.145113 34 H 5.110576 6.003480 5.847814 4.729486 3.537603 35 H 6.800733 8.070152 8.398354 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253184 9.046731 8.670189 7.395964 6.411846 42 H 11.920648 12.917985 12.746560 11.537073 10.416428 43 H 11.053947 12.214237 12.317441 11.269089 10.005224 44 H 7.092570 8.250084 8.560366 7.781436 6.545136 45 H 5.418973 6.519377 6.815954 6.094610 4.903517 46 H 6.435291 7.421499 7.300189 6.144111 4.914723 47 H 6.773063 7.928171 8.083027 7.119455 5.808730 48 H 7.826871 8.928790 8.928323 7.816195 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632355 5.619135 6.445081 7.211820 7.222883 33 H 3.133949 3.638444 4.047239 4.051559 3.593589 34 H 3.193906 3.608860 4.993663 5.875490 5.632471 35 H 2.760414 4.038209 4.995287 5.051056 4.097996 36 H 7.295014 8.309025 9.596137 10.023516 9.207203 37 H 8.337190 9.144815 10.514355 11.160475 10.517368 38 H 10.054501 10.633250 12.018598 12.848769 12.383758 39 H 8.143522 8.179312 9.463112 10.596742 10.577005 40 H 5.888133 6.118058 7.457744 8.466630 8.308283 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976795 4.043478 45 H 3.459559 4.486997 5.711448 6.133493 5.428809 46 H 3.321163 3.652278 4.735098 5.441106 5.223924 47 H 4.005067 4.724221 5.637665 5.959449 5.405799 48 H 2.663180 3.187431 3.925586 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483079 0.000000 33 H 3.099043 4.160671 0.000000 34 H 4.432177 4.992599 4.943480 0.000000 35 H 2.826888 7.117660 4.779483 3.483024 0.000000 36 H 7.847486 8.722834 8.547667 5.226740 5.203740 37 H 9.140227 8.363610 9.278222 5.640299 6.814240 38 H 11.037452 9.107743 10.902341 7.027934 8.939600 39 H 9.436730 7.355954 9.471075 5.015978 8.079452 40 H 7.118473 6.432067 7.550284 2.749094 5.623588 41 H 3.368667 5.273168 4.193609 3.168534 4.519165 42 H 3.389583 7.994752 4.818580 6.929465 6.058260 43 H 2.135477 8.013872 4.107964 6.553553 4.569805 44 H 2.800647 5.152355 2.688985 3.638213 2.564083 45 H 4.101928 4.590907 3.792126 2.551070 3.022428 46 H 4.247331 7.394408 6.229627 2.649470 3.061933 47 H 4.426932 8.580166 6.823553 3.884173 2.514479 48 H 3.065671 7.872798 5.720521 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306855 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761550 4.298864 4.957516 2.473737 0.000000 41 H 8.207775 8.808573 10.093137 7.332173 5.429176 42 H 11.086562 12.243689 13.920552 11.572735 9.485717 43 H 9.717753 11.163466 13.134139 11.540346 9.228536 44 H 6.028964 7.106462 9.059753 8.294952 6.099173 45 H 4.822908 5.523266 7.340173 6.664963 4.587903 46 H 5.806159 6.871092 8.446840 6.371400 4.035802 47 H 5.371783 6.958762 8.857344 7.538856 5.152533 48 H 6.700823 8.106801 9.918428 8.081798 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976520 4.522267 0.000000 45 H 4.562972 7.192362 6.079099 1.773114 0.000000 46 H 3.491169 6.396889 6.059440 4.762529 4.399948 47 H 4.892506 6.874093 5.986096 4.910844 4.820453 48 H 3.549987 5.132954 4.547081 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307191 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9919292501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000030 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2970 2760. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000083 -0.000000293 -0.000000356 2 9 0.000000210 0.000000363 0.000000293 3 9 0.000000427 0.000001053 0.000000283 4 8 0.000000109 0.000000149 0.000000077 5 7 0.000000018 0.000000201 0.000000555 6 7 -0.000000101 -0.000000074 0.000000540 7 7 -0.000000051 0.000000222 0.000000866 8 7 -0.000000085 -0.000000167 -0.000000216 9 7 -0.000000376 -0.000001120 -0.000000523 10 6 -0.000000143 0.000000059 0.000000876 11 6 -0.000000051 0.000000193 0.000000735 12 6 -0.000000037 -0.000000017 0.000000303 13 6 0.000000108 0.000000208 0.000000057 14 6 0.000000131 0.000000125 -0.000000205 15 6 0.000000188 0.000000320 -0.000000425 16 6 0.000000054 -0.000000066 -0.000000264 17 6 -0.000000130 -0.000000508 -0.000000394 18 6 -0.000000126 -0.000000524 -0.000000361 19 6 -0.000000446 -0.000000868 -0.000000598 20 6 -0.000000175 -0.000000587 -0.000000427 21 6 -0.000000275 -0.000000858 -0.000000418 22 6 -0.000000244 -0.000001025 -0.000000509 23 6 -0.000000235 -0.000000900 -0.000000456 24 6 -0.000000210 -0.000000582 -0.000000317 25 6 -0.000000100 -0.000000472 -0.000000348 26 6 0.000000110 0.000000532 0.000000090 27 6 0.000000225 0.000000688 0.000000209 28 6 0.000000333 0.000000872 0.000000371 29 6 0.000000373 0.000000992 0.000000305 30 6 0.000000252 0.000000820 0.000000382 31 6 0.000000222 0.000000533 0.000000336 32 1 -0.000000145 0.000000003 0.000000892 33 1 0.000000064 0.000000370 0.000000793 34 1 -0.000000050 0.000000092 -0.000000011 35 1 0.000000088 0.000000217 -0.000000132 36 1 -0.000000241 -0.000000737 -0.000000492 37 1 -0.000000359 -0.000000962 -0.000000413 38 1 -0.000000432 -0.000001187 -0.000000499 39 1 -0.000000168 -0.000000481 -0.000000428 40 1 -0.000000048 -0.000000276 -0.000000372 41 1 0.000000199 0.000000642 0.000000129 42 1 0.000000426 0.000001185 0.000000400 43 1 0.000000287 0.000000878 0.000000388 44 1 -0.000000042 0.000000096 0.000000330 45 1 -0.000000124 -0.000000175 0.000000258 46 1 0.000000195 0.000000310 -0.000000434 47 1 0.000000193 0.000000261 -0.000000559 48 1 0.000000265 0.000000496 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001187 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000048 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= 1.77D-11 DEPred=-6.47D-12 R=-2.74D+00 Trust test=-2.74D+00 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-3.23779655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 -0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 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0.00751 D84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.851135D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963367 7.974706 6.690768 2 9 0 -2.005715 10.809882 2.800681 3 9 0 2.376882 9.376341 -0.045207 4 8 0 1.082206 8.429163 4.468250 5 7 0 1.113724 11.197471 5.094414 6 7 0 2.110722 10.925717 5.960579 7 7 0 2.709675 12.600569 4.564301 8 7 0 -0.487482 7.381432 6.489835 9 7 0 3.762019 4.214143 11.976202 10 6 0 3.041267 11.791824 5.602531 11 6 0 1.488465 12.192837 4.270732 12 6 0 -0.111225 10.433401 5.111891 13 6 0 -0.056025 9.193832 4.178893 14 6 0 -1.351083 8.339122 4.375558 15 6 0 -1.359634 7.114140 3.454097 16 6 0 -1.472868 7.892059 5.805477 17 6 0 -2.183141 7.278355 8.048186 18 6 0 -0.863336 7.033945 7.768632 19 6 0 2.979133 4.695353 11.264637 20 6 0 0.124101 6.441116 8.680369 21 6 0 -0.114193 6.366082 10.060064 22 6 0 0.815949 5.792518 10.910347 23 6 0 2.015207 5.286080 10.390443 24 6 0 2.268738 5.363321 9.014990 25 6 0 1.329047 5.936218 8.173050 26 6 0 0.063085 9.648903 2.729763 27 6 0 1.179772 9.297355 1.971189 28 6 0 1.290967 9.730388 0.659121 29 6 0 0.322969 10.513895 0.051128 30 6 0 -0.795764 10.871916 0.795763 31 6 0 -0.904816 10.438421 2.106540 32 1 0 3.992235 11.845002 6.115387 33 1 0 0.847756 12.585377 3.493311 34 1 0 0.913500 7.994723 5.326206 35 1 0 -2.211897 8.970715 4.138448 36 1 0 -2.733197 7.070692 8.954782 37 1 0 -1.027603 6.774968 10.479591 38 1 0 0.624857 5.741223 11.976799 39 1 0 3.197450 4.972054 8.613622 40 1 0 1.520226 5.990345 7.107178 41 1 0 1.956275 8.687230 2.415417 42 1 0 0.444778 10.833861 -0.977532 43 1 0 -1.585669 11.482742 0.372730 44 1 0 -0.939445 11.086316 4.830990 45 1 0 -0.257533 10.108600 6.143621 46 1 0 -0.475111 6.499511 3.636297 47 1 0 -2.250840 6.507579 3.634417 48 1 0 -1.360415 7.421569 2.405478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907963 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638187 4.240738 4.790055 0.000000 5 N 5.436656 3.891315 5.597123 2.838416 0.000000 6 N 5.915068 5.190705 6.208129 3.085073 1.348369 7 N 7.622591 5.343390 5.635066 4.478674 2.190152 8 N 2.553890 5.260148 7.408847 2.765586 4.367289 9 N 9.343900 12.687029 13.156032 9.017602 10.155755 10 C 7.197936 5.855475 6.178423 4.053641 2.080111 11 C 6.593027 4.035208 5.229653 3.790686 1.345227 12 C 4.083228 3.012062 5.822689 2.419819 1.443817 13 C 4.030933 2.883119 4.878050 1.401433 2.494205 14 C 2.844724 3.002238 5.875092 2.436718 3.842159 15 C 3.713297 3.808265 5.596806 2.953028 5.047944 16 C 1.735557 4.222134 7.159201 2.933438 4.256972 17 C 1.713547 6.327676 9.523570 4.980241 5.912154 18 C 2.541054 6.343758 8.777353 4.077290 5.328711 19 C 8.184604 11.570424 12.255078 7.983142 9.155815 20 C 3.980310 7.628431 9.477671 4.755233 6.038323 21 C 4.696554 8.719166 10.834373 6.079150 7.036177 22 C 6.070422 9.944969 11.632045 6.965875 7.945267 23 C 6.760363 10.211987 11.214448 6.769183 7.987812 24 C 6.292556 9.303419 9.909752 5.610712 7.123361 25 C 4.977692 7.983457 8.970628 4.472276 6.099603 26 C 5.258508 2.373359 3.623314 2.355570 3.015540 27 C 6.417899 3.622585 2.346308 2.645485 3.656410 28 C 7.586998 4.076726 1.341879 4.030661 4.674994 29 C 7.831494 3.615303 2.349865 4.943026 5.150466 30 C 6.916893 2.342547 3.606890 4.793847 4.714926 31 C 5.596666 1.353438 4.065411 3.682804 3.684841 32 H 7.980643 6.930667 6.830562 4.780093 3.122100 33 H 6.782822 3.431386 5.015700 4.275463 2.135545 34 H 4.110052 4.777574 5.736065 0.976366 3.217361 35 H 2.840965 2.283564 6.222893 3.354573 4.114859 36 H 2.448668 7.237660 10.603241 6.044147 6.836047 37 H 4.420603 8.729427 11.363496 6.582088 7.289989 38 H 6.768008 10.807977 12.681180 7.988273 8.796412 39 H 7.118213 9.743893 9.749175 5.797411 7.448662 40 H 4.920741 7.362480 7.959613 3.619894 5.597376 41 H 6.556615 4.511258 2.589683 2.246045 3.766726 42 H 8.865271 4.503374 2.593573 5.987104 6.119495 43 H 7.356763 2.554237 4.507039 5.763261 5.446319 44 H 4.151765 2.309870 6.139978 3.358440 2.072981 45 H 3.489185 3.837080 6.765940 2.724386 2.041279 46 H 4.206829 4.649764 5.473891 2.615519 5.169268 47 H 3.464309 4.389193 6.571548 3.936617 5.953735 48 H 4.608593 3.471781 4.877948 3.352114 5.254444 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426368 6.416299 0.000000 9 N 9.162954 11.241702 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927961 0.000000 11 C 2.201903 1.320524 5.654945 11.322671 2.084632 12 C 2.428929 3.599160 3.369690 10.039919 3.467600 13 C 3.296760 4.404940 2.968400 10.008636 4.285969 14 C 4.602919 5.889424 2.476519 10.046346 5.720083 15 C 5.731836 6.920459 3.169826 10.357007 6.772328 16 C 4.697792 6.419054 1.303868 8.888699 5.968816 17 C 6.008213 8.025153 2.305286 7.756522 7.324417 18 C 5.221108 7.349929 1.377439 6.859216 6.524977 19 C 8.228281 10.366270 6.483145 1.162239 9.078723 20 C 5.608527 7.846406 2.461030 5.390397 6.827373 21 C 6.522753 8.777613 3.730526 4.829849 7.698390 22 C 7.247508 9.497793 4.874886 3.508082 8.313641 23 C 7.172051 9.376991 5.086128 2.591339 8.142580 24 C 6.347806 8.507692 4.248050 3.509883 7.318970 25 C 5.513724 7.703427 2.867340 4.832066 6.620226 26 C 4.032523 4.368330 4.425233 11.345280 4.659879 27 C 4.408340 4.469458 5.183499 11.515526 4.782696 28 C 5.496023 5.049862 6.532817 12.830097 5.634747 29 C 6.187670 5.515370 7.205976 13.918381 6.311919 30 C 5.926709 5.429385 6.685878 13.787732 6.218846 31 C 4.917778 4.876477 5.360282 12.567069 5.442906 32 H 2.099795 2.149816 6.334946 9.624561 1.081753 33 H 3.230629 2.148021 6.151671 12.269064 3.144841 34 H 3.229009 5.002057 1.921694 8.162677 4.361390 35 H 5.082050 6.130177 3.320911 10.942717 6.139863 36 H 6.876774 8.915196 3.348994 7.712113 8.177475 37 H 6.891971 9.104698 4.071570 5.633662 8.093841 38 H 8.079708 10.312237 5.833898 3.489092 9.114829 39 H 6.608004 8.650386 4.888179 3.492866 7.456563 40 H 5.101104 7.181649 2.519350 5.646940 6.183420 41 H 4.195575 4.527642 4.927265 10.708773 4.579673 42 H 7.135908 6.242029 8.279489 14.920589 7.138394 43 H 6.722919 6.104817 7.446188 14.699349 6.989627 44 H 3.256576 3.959819 4.084385 10.971991 4.115712 45 H 2.511935 4.184315 2.758657 9.215228 3.742740 46 H 5.628509 6.944564 2.986740 9.629652 6.651283 47 H 6.629796 7.911759 3.467918 10.535639 7.733247 48 H 6.080015 6.931681 4.176792 11.319261 6.978186 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788020 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559267 1.532888 0.000000 16 C 5.442575 2.965392 2.519490 1.503118 2.479308 17 C 7.204304 4.782153 4.813014 3.912256 4.670202 18 C 6.661864 4.379526 4.266508 3.668016 4.343727 19 C 10.360939 8.962800 8.925036 8.915562 9.256348 20 C 7.374868 5.359828 5.279505 4.930517 5.474335 21 C 8.368749 6.405273 6.525928 6.142996 6.763840 22 C 9.246667 7.484621 7.592217 7.340620 7.878802 23 C 9.242922 7.673313 7.625213 7.538688 7.927437 24 C 8.352191 6.826721 6.592812 6.594151 6.866876 25 C 7.375553 5.627587 5.337019 5.232399 5.557430 26 C 3.298166 2.514032 1.523566 2.534568 2.995632 27 C 3.710392 3.580682 2.532167 3.620004 3.662517 28 C 4.375660 4.720967 3.806715 4.767384 4.656429 29 C 4.688527 5.079992 4.350247 5.121795 5.096046 30 C 4.363249 4.392021 3.848213 4.420221 4.637409 31 C 3.672805 3.108367 2.562049 3.123244 3.615745 32 H 3.129313 4.453988 5.212209 6.623387 7.622731 33 H 1.081193 2.858399 3.576230 4.862502 5.899877 34 H 4.366781 2.653892 1.922022 2.480057 3.073656 35 H 4.908385 2.738588 2.167764 1.093678 2.154428 36 H 8.123984 5.740240 5.872315 4.948580 5.669753 37 H 8.615905 6.560189 6.818626 6.309551 7.041509 38 H 10.087250 8.347774 8.555200 8.272381 8.857741 39 H 8.597734 7.282566 6.933638 7.070183 7.209456 40 H 6.820362 5.136492 4.617548 4.606834 4.785552 41 H 3.993786 3.820294 2.723205 3.860305 3.814279 42 H 5.520903 6.127852 5.434079 6.172876 6.060657 43 H 5.014873 5.072942 4.697424 5.095096 5.350756 44 H 2.726357 1.091399 2.187957 2.814949 4.224994 45 H 3.301555 1.091499 2.176594 2.730010 4.173124 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708817 3.511356 2.171037 1.093014 48 H 5.861765 4.237485 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719759 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941790 3.762217 2.451888 2.423444 25 C 4.157096 3.761966 2.484975 3.717585 1.401496 26 C 3.860785 6.241046 5.752084 10.290047 6.760424 27 C 4.869612 7.232942 6.550395 10.525412 7.367879 28 C 6.123987 8.525268 7.902973 11.860795 8.747646 29 C 6.573551 8.983443 8.548523 12.909431 9.544154 30 C 5.868155 8.211951 7.959616 12.727808 9.090937 31 C 4.526453 6.850058 6.606926 11.486454 7.762238 32 H 6.751974 7.919928 7.032500 8.868970 7.123453 33 H 5.723516 7.622186 7.212808 11.277799 8.073487 34 H 2.436184 4.184680 3.169493 7.100538 3.779848 35 H 2.118643 4.260395 4.329889 9.798372 5.699544 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826334 2.738685 2.728250 4.582033 2.162193 38 H 6.863802 5.067704 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777506 4.032294 2.684770 4.592372 2.151113 41 H 4.887108 7.130764 6.272198 9.761660 6.903007 42 H 7.638112 10.050431 9.625274 13.927488 10.614805 43 H 6.513099 8.771914 8.661000 13.621295 9.867024 44 H 3.381928 5.137870 5.005721 9.878840 6.125907 45 H 2.550379 3.917349 3.530037 8.124288 4.475620 46 H 2.764064 4.794657 4.184798 8.566117 5.079875 47 H 2.689893 4.481075 4.392489 9.426401 5.577310 48 H 3.434239 5.704170 5.400071 10.234678 6.522218 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033783 9.075267 9.029453 7.920555 6.709402 27 C 8.700381 9.608580 9.363339 8.141106 7.055679 28 C 10.083193 10.991820 10.722641 9.478811 8.417619 29 C 10.843167 11.851459 11.708764 10.519755 9.377257 30 C 10.324454 11.432529 11.452554 10.358159 9.126900 31 C 8.970373 10.102102 10.183133 9.140829 7.877977 32 H 7.902013 8.349431 8.074912 7.306869 6.800021 33 H 9.095451 10.057652 10.110049 9.201424 8.145116 34 H 5.110581 6.003487 5.847820 4.729489 3.537604 35 H 6.800737 8.070156 8.398356 7.541223 6.166399 36 H 2.928704 4.249048 5.271935 5.285650 4.289518 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253193 9.046742 8.670197 7.395969 6.411850 42 H 11.920656 12.917994 12.746567 11.537076 10.416429 43 H 11.053954 12.214245 12.317446 11.269091 10.005223 44 H 7.092593 8.250109 8.560387 7.781450 6.545146 45 H 5.418996 6.519402 6.815977 6.094626 4.903529 46 H 6.435282 7.421488 7.300177 6.144101 4.914715 47 H 6.773051 7.928156 8.083013 7.119443 5.808720 48 H 7.826865 8.928783 8.928314 7.816187 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632364 5.619149 6.445098 7.211837 7.222896 33 H 3.133942 3.638430 4.047225 4.051550 3.593587 34 H 3.193906 3.608863 4.993666 5.875492 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097992 36 H 7.295013 8.309027 9.596138 10.023514 9.207200 37 H 8.337202 9.144826 10.514367 11.160486 10.517378 38 H 10.054513 10.633262 12.018610 12.848781 12.383769 39 H 8.143523 8.179314 9.463113 10.596742 10.577005 40 H 5.888129 6.118056 7.457742 8.466627 8.308279 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736125 3.983708 4.921155 4.976789 4.043472 45 H 3.459559 4.486999 5.711448 6.133492 5.428805 46 H 3.321164 3.652281 4.735100 5.441107 5.223923 47 H 4.005067 4.724223 5.637666 5.959448 5.405797 48 H 2.663180 3.187434 3.925587 4.235472 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483088 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432176 4.992602 4.943474 0.000000 35 H 2.826884 7.117659 4.779483 3.483021 0.000000 36 H 7.847483 8.722822 8.547668 5.226738 5.203740 37 H 9.140238 8.363629 9.278250 5.640306 6.814246 38 H 11.037463 9.107772 10.902371 7.027942 8.939606 39 H 9.436730 7.355969 9.471079 5.015980 8.079450 40 H 7.118468 6.432067 7.550277 2.749092 5.623585 41 H 3.368667 5.273181 4.193593 3.168539 4.519166 42 H 3.389583 7.994770 4.818571 6.929467 6.058257 43 H 2.135477 8.013885 4.107966 6.553552 4.569800 44 H 2.800642 5.152354 2.688988 3.638213 2.564081 45 H 4.101924 4.590906 3.792128 2.551071 3.022423 46 H 4.247330 7.394413 6.229621 2.649470 3.061933 47 H 4.426930 8.580168 6.823550 3.884172 2.514479 48 H 3.065670 7.872805 5.720517 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306848 0.000000 38 H 4.709204 2.457821 0.000000 39 H 6.300257 4.958166 4.303582 0.000000 40 H 4.761554 4.298864 4.957516 2.473736 0.000000 41 H 8.207779 8.808585 10.093149 7.332175 5.429175 42 H 11.086560 12.243699 13.920563 11.572736 9.485714 43 H 9.717747 11.163476 13.134150 11.540346 9.228531 44 H 6.028966 7.106489 9.059782 8.294963 6.099175 45 H 4.822906 5.523291 7.340202 6.664977 4.587907 46 H 5.806159 6.871084 8.446829 6.371389 4.035794 47 H 5.371782 6.958751 8.857329 7.538845 5.152527 48 H 6.700823 8.106797 9.918420 8.081789 5.696708 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469430 5.976515 4.522260 0.000000 45 H 4.562976 7.192361 6.079095 1.773114 0.000000 46 H 3.491175 6.396890 6.059438 4.762528 4.399948 47 H 4.892510 6.874092 5.986092 4.910843 4.820449 48 H 3.549990 5.132953 4.547079 4.414827 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9915515563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000025 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2991 934. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2792 367. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000111 -0.000000343 -0.000000346 2 9 0.000000037 0.000000488 0.000000181 3 9 0.000000349 0.000001072 0.000000353 4 8 0.000000045 0.000000264 -0.000000021 5 7 -0.000000044 -0.000000012 0.000000590 6 7 -0.000000144 -0.000000005 0.000000549 7 7 -0.000000030 0.000000264 0.000000950 8 7 -0.000000020 -0.000000268 -0.000000274 9 7 -0.000000351 -0.000001071 -0.000000507 10 6 -0.000000088 0.000000006 0.000000772 11 6 -0.000000028 0.000000276 0.000000769 12 6 0.000000013 0.000000151 0.000000337 13 6 0.000000055 0.000000234 0.000000136 14 6 0.000000027 0.000000148 -0.000000140 15 6 0.000000195 0.000000320 -0.000000342 16 6 -0.000000045 -0.000000150 -0.000000259 17 6 -0.000000159 -0.000000574 -0.000000437 18 6 -0.000000129 -0.000000388 -0.000000380 19 6 -0.000000298 -0.000001053 -0.000000464 20 6 -0.000000218 -0.000000592 -0.000000377 21 6 -0.000000305 -0.000000837 -0.000000433 22 6 -0.000000397 -0.000000952 -0.000000429 23 6 -0.000000289 -0.000000825 -0.000000442 24 6 -0.000000162 -0.000000602 -0.000000500 25 6 -0.000000157 -0.000000470 -0.000000433 26 6 0.000000255 0.000000443 0.000000283 27 6 0.000000274 0.000000626 0.000000192 28 6 0.000000340 0.000000929 0.000000198 29 6 0.000000337 0.000000972 0.000000439 30 6 0.000000324 0.000000815 0.000000309 31 6 0.000000199 0.000000630 0.000000119 32 1 -0.000000136 -0.000000026 0.000000873 33 1 0.000000018 0.000000380 0.000000769 34 1 0.000000097 -0.000000018 -0.000000083 35 1 0.000000088 0.000000120 -0.000000089 36 1 -0.000000213 -0.000000713 -0.000000505 37 1 -0.000000313 -0.000000943 -0.000000430 38 1 -0.000000411 -0.000001168 -0.000000475 39 1 -0.000000125 -0.000000499 -0.000000431 40 1 -0.000000057 -0.000000257 -0.000000376 41 1 0.000000253 0.000000560 0.000000188 42 1 0.000000425 0.000001169 0.000000455 43 1 0.000000318 0.000000868 0.000000403 44 1 -0.000000005 0.000000053 0.000000408 45 1 -0.000000081 -0.000000111 0.000000243 46 1 0.000000204 0.000000308 -0.000000425 47 1 0.000000200 0.000000260 -0.000000569 48 1 0.000000263 0.000000523 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001169 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000052 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= 8.19D-12 DEPred=-4.85D-12 R=-1.69D+00 Trust test=-1.69D+00 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.69599490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 -0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 -0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 -0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 -0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 -0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 -0.00000 0.00000 -0.00000 -0.00000 -3.11195 D5 1.26012 0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 1.34151 D67 0.30085 -0.00000 0.00000 0.00001 0.00001 0.30085 D68 -2.86758 0.00000 0.00000 0.00001 0.00001 -2.86757 D69 -0.01272 -0.00000 0.00000 -0.00000 -0.00000 -0.01272 D70 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D71 3.10374 0.00000 0.00000 -0.00000 -0.00000 3.10374 D72 -0.02226 -0.00000 0.00000 -0.00000 -0.00000 -0.02226 D73 2.87519 -0.00000 0.00000 -0.00001 -0.00001 2.87517 D74 -0.26812 -0.00000 0.00000 -0.00001 -0.00001 -0.26814 D75 -0.28279 -0.00000 0.00000 -0.00001 -0.00001 -0.28281 D76 2.85708 -0.00000 0.00000 -0.00001 -0.00001 2.85707 D77 3.12930 0.00000 0.00000 0.00000 0.00000 3.12930 D78 -0.03126 0.00000 0.00000 -0.00000 -0.00000 -0.03126 D79 -0.01059 0.00000 0.00000 -0.00000 -0.00000 -0.01059 D80 3.11204 -0.00000 0.00000 -0.00000 -0.00000 3.11204 D81 -3.13240 -0.00000 0.00000 -0.00000 -0.00000 -3.13241 D82 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D85 0.00623 -0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.258162D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963376 7.974686 6.690761 2 9 0 -2.005713 10.809891 2.800683 3 9 0 2.376883 9.376343 -0.045202 4 8 0 1.082201 8.429154 4.468245 5 7 0 1.113726 11.197461 5.094419 6 7 0 2.110731 10.925698 5.960573 7 7 0 2.709675 12.600563 4.564307 8 7 0 -0.487487 7.381427 6.489830 9 7 0 3.762030 4.214176 11.976207 10 6 0 3.041274 11.791807 5.602526 11 6 0 1.488462 12.192835 4.270744 12 6 0 -0.111224 10.433393 5.111897 13 6 0 -0.056029 9.193827 4.178894 14 6 0 -1.351089 8.339119 4.375555 15 6 0 -1.359641 7.114141 3.454089 16 6 0 -1.472874 7.892050 5.805472 17 6 0 -2.183148 7.278338 8.048179 18 6 0 -0.863340 7.033937 7.768627 19 6 0 2.979140 4.695377 11.264640 20 6 0 0.124099 6.441115 8.680365 21 6 0 -0.114190 6.366094 10.060063 22 6 0 0.815955 5.792538 10.910347 23 6 0 2.015211 5.286095 10.390443 24 6 0 2.268737 5.363324 9.014989 25 6 0 1.329043 5.936212 8.173047 26 6 0 0.063083 9.648904 2.729765 27 6 0 1.179770 9.297354 1.971191 28 6 0 1.290969 9.730391 0.659125 29 6 0 0.322975 10.513905 0.051134 30 6 0 -0.795757 10.871927 0.795768 31 6 0 -0.904813 10.438428 2.106543 32 1 0 3.992246 11.844979 6.115375 33 1 0 0.847747 12.585383 3.493331 34 1 0 0.913496 7.994711 5.326201 35 1 0 -2.211902 8.970714 4.138448 36 1 0 -2.733203 7.070671 8.954774 37 1 0 -1.027598 6.774986 10.479588 38 1 0 0.624867 5.741254 11.976801 39 1 0 3.197448 4.972053 8.613622 40 1 0 1.520219 5.990331 7.107174 41 1 0 1.956270 8.687224 2.415419 42 1 0 0.444787 10.833874 -0.977524 43 1 0 -1.585659 11.482758 0.372736 44 1 0 -0.939444 11.086310 4.831003 45 1 0 -0.257528 10.108587 6.143627 46 1 0 -0.475119 6.499510 3.636286 47 1 0 -2.250847 6.507580 3.634406 48 1 0 -1.360421 7.421574 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907974 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638190 4.240740 4.790050 0.000000 5 N 5.436666 3.891314 5.597119 2.838417 0.000000 6 N 5.915082 5.190705 6.208114 3.085068 1.348369 7 N 7.622601 5.343384 5.635061 4.478677 2.190152 8 N 2.553890 5.260151 7.408843 2.765584 4.367285 9 N 9.343900 12.687023 13.156021 9.017595 10.155728 10 C 7.197949 5.855472 6.178407 4.053639 2.080111 11 C 6.593035 4.035203 5.229657 3.790692 1.345227 12 C 4.083236 3.012067 5.822689 2.419819 1.443817 13 C 4.030936 2.883122 4.878049 1.401433 2.494205 14 C 2.844724 3.002244 5.875092 2.436718 3.842160 15 C 3.713293 3.808270 5.596803 2.953026 5.047943 16 C 1.735557 4.222140 7.159200 2.933439 4.256975 17 C 1.713547 6.327683 9.523567 4.980242 5.912157 18 C 2.541054 6.343762 8.777348 4.077289 5.328707 19 C 8.184604 11.570419 12.255068 7.983135 9.155790 20 C 3.980310 7.628431 9.477665 4.755230 6.038311 21 C 4.696554 8.719162 10.834363 6.079144 7.036157 22 C 6.070422 9.944963 11.632034 6.965868 7.945243 23 C 6.760362 10.211983 11.214438 6.769177 7.987791 24 C 6.292555 9.303419 9.909746 5.610710 7.123348 25 C 4.977691 7.983460 8.970624 4.472275 6.099595 26 C 5.258511 2.373360 3.623314 2.355568 3.015537 27 C 6.417900 3.622586 2.346308 2.645481 3.656408 28 C 7.587000 4.076727 1.341878 4.030657 4.674991 29 C 7.831499 3.615303 2.349865 4.943023 5.150462 30 C 6.916900 2.342546 3.606890 4.793845 4.714922 31 C 5.596673 1.353438 4.065411 3.682803 3.684838 32 H 7.980658 6.930663 6.830539 4.780090 3.122100 33 H 6.782826 3.431379 5.015717 4.275472 2.135545 34 H 4.110056 4.777579 5.736059 0.976365 3.217363 35 H 2.840966 2.283572 6.222894 3.354574 4.114861 36 H 2.448669 7.237668 10.603239 6.044148 6.836051 37 H 4.420603 8.729419 11.363484 6.582079 7.289966 38 H 6.768008 10.807968 12.681167 7.988265 8.796384 39 H 7.118212 9.743895 9.749171 5.797410 7.448651 40 H 4.920740 7.362487 7.959613 3.619898 5.597377 41 H 6.556613 4.511258 2.589683 2.246039 3.766724 42 H 8.865276 4.503374 2.593572 5.987101 6.119491 43 H 7.356772 2.554236 4.507039 5.763260 5.446316 44 H 4.151770 2.309877 6.139983 3.358440 2.072981 45 H 3.489198 3.837089 6.765938 2.724385 2.041279 46 H 4.206825 4.649767 5.473887 2.615516 5.169267 47 H 3.464304 4.389199 6.571545 3.936616 5.953736 48 H 4.608590 3.471784 4.877946 3.352112 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416297 0.000000 9 N 9.162924 11.241673 7.628250 0.000000 10 C 1.320702 1.357182 5.717597 9.927930 0.000000 11 C 2.201903 1.320524 5.654942 11.322645 2.084632 12 C 2.428929 3.599160 3.369684 10.039896 3.467600 13 C 3.296756 4.404941 2.968397 10.008626 4.285966 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731833 6.920459 3.169830 10.357018 6.772326 16 C 4.697797 6.419058 1.303868 8.888698 5.968821 17 C 6.008222 8.025158 2.305287 7.756522 7.324425 18 C 5.221107 7.349927 1.377438 6.859215 6.524977 19 C 8.228253 10.366245 6.483145 1.162239 9.078695 20 C 5.608517 7.846397 2.461030 5.390397 6.827365 21 C 6.522735 8.777594 3.730524 4.829850 7.698373 22 C 7.247485 9.497769 4.874885 3.508082 8.313617 23 C 7.172028 9.376971 5.086127 2.591339 8.142557 24 C 6.347789 8.507681 4.248051 3.509883 7.318955 25 C 5.513714 7.703423 2.867341 4.832066 6.620219 26 C 4.032515 4.368327 4.425231 11.345271 4.659872 27 C 4.408328 4.469456 5.183495 11.515516 4.782685 28 C 5.496009 5.049857 6.532814 12.830087 5.634733 29 C 6.187658 5.515361 7.205975 13.918371 6.311904 30 C 5.926700 5.429375 6.685878 13.787722 6.218835 31 C 4.917772 4.876470 5.360282 12.567060 5.442897 32 H 2.099795 2.149816 6.334944 9.624527 1.081753 33 H 3.230629 2.148021 6.151668 12.269040 3.144841 34 H 3.229006 5.002060 1.921693 8.162670 4.361390 35 H 5.082052 6.130177 3.320910 10.942714 6.139865 36 H 6.876784 8.915202 3.348993 7.712113 8.177485 37 H 6.891952 9.104675 4.071567 5.633663 8.093821 38 H 8.079681 10.312207 5.833896 3.489092 9.114801 39 H 6.607988 8.650378 4.888181 3.492866 7.456549 40 H 5.101102 7.181653 2.519353 5.646940 6.183421 41 H 4.195562 4.527644 4.927259 10.708763 4.579663 42 H 7.135895 6.242019 8.279487 14.920579 7.138378 43 H 6.722911 6.104805 7.446190 14.699340 6.989615 44 H 3.256577 3.959818 4.084377 10.971966 4.115713 45 H 2.511937 4.184314 2.758649 9.215201 3.742741 46 H 5.628504 6.944565 2.986745 9.629666 6.651279 47 H 6.629795 7.911759 3.467924 10.535656 7.733246 48 H 6.080010 6.931679 4.176795 11.319271 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788022 2.542724 1.564091 0.000000 15 C 5.879775 3.914628 2.559266 1.532888 0.000000 16 C 5.442577 2.965394 2.519490 1.503118 2.479308 17 C 7.204305 4.782153 4.813014 3.912257 4.670203 18 C 6.661861 4.379519 4.266505 3.668016 4.343730 19 C 10.360916 8.962779 8.925027 8.915561 9.256358 20 C 7.374858 5.359815 5.279500 4.930516 5.474342 21 C 8.368728 6.405253 6.525918 6.142994 6.763846 22 C 9.246643 7.484599 7.592206 7.340618 7.878810 23 C 9.242902 7.673294 7.625205 7.538688 7.927446 24 C 8.352180 6.826708 6.592807 6.594152 6.866884 25 C 7.375548 5.627579 5.337016 5.232401 5.557437 26 C 3.298166 2.514032 1.523567 2.534569 2.995632 27 C 3.710396 3.580682 2.532166 3.620004 3.662515 28 C 4.375662 4.720968 3.806714 4.767385 4.656428 29 C 4.688526 5.079994 4.350247 5.121796 5.096047 30 C 4.363245 4.392023 3.848214 4.420224 4.637412 31 C 3.672802 3.108370 2.562050 3.123247 3.615748 32 H 3.129313 4.453988 5.212206 6.623387 7.622727 33 H 1.081194 2.858399 3.576235 4.862505 5.899881 34 H 4.366786 2.653892 1.922023 2.480059 3.073656 35 H 4.908386 2.738591 2.167765 1.093678 2.154428 36 H 8.123986 5.740241 5.872315 4.948580 5.669753 37 H 8.615880 6.560166 6.818614 6.309547 7.041515 38 H 10.087220 8.347748 8.555188 8.272379 8.857749 39 H 8.597727 7.282556 6.933636 7.070186 7.209465 40 H 6.820366 5.136490 4.617550 4.606838 4.785559 41 H 3.993793 3.820292 2.723204 3.860302 3.814275 42 H 5.520901 6.127854 5.434079 6.172878 6.060657 43 H 5.014867 5.072945 4.697425 5.095100 5.350760 44 H 2.726356 1.091399 2.187958 2.814949 4.224995 45 H 3.301554 1.091499 2.176595 2.730013 4.173126 46 H 6.055752 4.217260 2.780181 2.167488 1.092404 47 H 6.834433 4.708819 3.511356 2.171037 1.093014 48 H 5.861766 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594516 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752081 10.290039 6.760420 27 C 4.869611 7.232941 6.550391 10.525403 7.367873 28 C 6.123986 8.525267 7.902970 11.860785 8.747641 29 C 6.573553 8.983445 8.548521 12.909422 9.544150 30 C 5.868158 8.211955 7.959616 12.727800 9.090935 31 C 4.526456 6.850062 6.606926 11.486447 7.762236 32 H 6.751979 7.919939 7.032502 8.868941 7.123446 33 H 5.723517 7.622184 7.212803 11.277777 8.073476 34 H 2.436186 4.184682 3.169492 7.100532 3.779845 35 H 2.118643 4.260395 4.329888 9.798369 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631995 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887104 7.130760 6.272193 9.761650 6.903000 42 H 7.638114 10.050433 9.625273 13.927479 10.614801 43 H 6.513103 8.771919 8.661002 13.621288 9.867023 44 H 3.381927 5.137867 5.005712 9.878816 6.125892 45 H 2.550383 3.917352 3.530030 8.124262 4.475604 46 H 2.764064 4.794657 4.184802 8.566130 5.079883 47 H 2.689893 4.481076 4.392495 9.426416 5.577319 48 H 3.434239 5.704170 5.400074 10.234687 6.522224 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033774 9.075257 9.029446 7.920552 6.709400 27 C 8.700371 9.608569 9.363331 8.141101 7.055676 28 C 10.083184 10.991810 10.722632 9.478806 8.417616 29 C 10.843159 11.851449 11.708756 10.519751 9.377255 30 C 10.324447 11.432520 11.452547 10.358157 9.126900 31 C 8.970366 10.102094 10.183127 9.140827 7.877977 32 H 7.901997 8.349408 8.074889 7.306853 6.800013 33 H 9.095429 10.057628 10.110031 9.201416 8.145112 34 H 5.110576 6.003480 5.847814 4.729486 3.537603 35 H 6.800733 8.070152 8.398354 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253183 9.046731 8.670188 7.395963 6.411845 42 H 11.920648 12.917985 12.746559 11.537072 10.416427 43 H 11.053948 12.214238 12.317441 11.269089 10.005224 44 H 7.092570 8.250083 8.560365 7.781435 6.545136 45 H 5.418973 6.519377 6.815953 6.094609 4.903516 46 H 6.435291 7.421499 7.300189 6.144111 4.914723 47 H 6.773063 7.928170 8.083027 7.119455 5.808730 48 H 7.826871 8.928790 8.928323 7.816195 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395915 2.380306 2.723563 2.395385 1.384899 32 H 5.632354 5.619134 6.445078 7.211818 7.222881 33 H 3.133949 3.638445 4.047239 4.051559 3.593589 34 H 3.193906 3.608860 4.993663 5.875490 5.632472 35 H 2.760414 4.038209 4.995288 5.051056 4.097997 36 H 7.295014 8.309025 9.596138 10.023516 9.207204 37 H 8.337190 9.144814 10.514355 11.160476 10.517368 38 H 10.054501 10.633249 12.018598 12.848769 12.383758 39 H 8.143522 8.179311 9.463111 10.596741 10.577005 40 H 5.888133 6.118057 7.457743 8.466629 8.308283 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736128 3.983711 4.921160 4.976796 4.043479 45 H 3.459559 4.486997 5.711448 6.133493 5.428809 46 H 3.321163 3.652277 4.735097 5.441106 5.223924 47 H 4.005067 4.724221 5.637665 5.959449 5.405800 48 H 2.663180 3.187432 3.925586 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483078 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432177 4.992600 4.943480 0.000000 35 H 2.826889 7.117660 4.779483 3.483024 0.000000 36 H 7.847487 8.722836 8.547667 5.226740 5.203740 37 H 9.140228 8.363612 9.278222 5.640299 6.814240 38 H 11.037452 9.107745 10.902341 7.027934 8.939600 39 H 9.436730 7.355953 9.471075 5.015978 8.079452 40 H 7.118472 6.432067 7.550284 2.749094 5.623588 41 H 3.368667 5.273166 4.193609 3.168533 4.519165 42 H 3.389583 7.994749 4.818580 6.929465 6.058261 43 H 2.135477 8.013871 4.107963 6.553553 4.569806 44 H 2.800648 5.152355 2.688985 3.638213 2.564084 45 H 4.101929 4.590907 3.792125 2.551069 3.022429 46 H 4.247331 7.394407 6.229627 2.649470 3.061933 47 H 4.426933 8.580166 6.823553 3.884173 2.514479 48 H 3.065671 7.872797 5.720521 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306855 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761550 4.298864 4.957516 2.473737 0.000000 41 H 8.207775 8.808572 10.093136 7.332171 5.429174 42 H 11.086562 12.243689 13.920551 11.572734 9.485716 43 H 9.717753 11.163467 13.134139 11.540346 9.228536 44 H 6.028964 7.106462 9.059753 8.294951 6.099172 45 H 4.822909 5.523266 7.340173 6.664962 4.587902 46 H 5.806159 6.871092 8.446840 6.371400 4.035802 47 H 5.371783 6.958762 8.857344 7.538856 5.152533 48 H 6.700823 8.106801 9.918428 8.081798 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976521 4.522268 0.000000 45 H 4.562972 7.192363 6.079100 1.773114 0.000000 46 H 3.491169 6.396888 6.059440 4.762528 4.399948 47 H 4.892506 6.874094 5.986097 4.910844 4.820453 48 H 3.549987 5.132954 4.547082 4.414829 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307191 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9919318333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000025 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2742. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1398 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2742. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1332 708. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000046 -0.000000288 -0.000000366 2 9 0.000000275 0.000000333 0.000000296 3 9 0.000000460 0.000001044 0.000000249 4 8 0.000000102 0.000000119 0.000000132 5 7 -0.000000042 0.000000199 0.000000508 6 7 -0.000000074 -0.000000066 0.000000577 7 7 -0.000000065 0.000000208 0.000000891 8 7 -0.000000113 -0.000000134 -0.000000293 9 7 -0.000000430 -0.000001093 -0.000000569 10 6 -0.000000106 0.000000080 0.000000851 11 6 -0.000000025 0.000000208 0.000000750 12 6 -0.000000083 -0.000000060 0.000000279 13 6 0.000000100 0.000000220 0.000000015 14 6 0.000000151 0.000000167 -0.000000172 15 6 0.000000196 0.000000318 -0.000000429 16 6 0.000000069 -0.000000095 -0.000000253 17 6 -0.000000180 -0.000000518 -0.000000386 18 6 -0.000000112 -0.000000526 -0.000000347 19 6 -0.000000221 -0.000000997 -0.000000393 20 6 -0.000000153 -0.000000593 -0.000000405 21 6 -0.000000285 -0.000000857 -0.000000444 22 6 -0.000000357 -0.000000967 -0.000000473 23 6 -0.000000324 -0.000000851 -0.000000517 24 6 -0.000000199 -0.000000575 -0.000000448 25 6 -0.000000134 -0.000000450 -0.000000368 26 6 0.000000104 0.000000545 0.000000047 27 6 0.000000172 0.000000705 0.000000249 28 6 0.000000336 0.000000851 0.000000432 29 6 0.000000388 0.000001006 0.000000244 30 6 0.000000223 0.000000830 0.000000397 31 6 0.000000210 0.000000490 0.000000459 32 1 -0.000000150 -0.000000003 0.000000891 33 1 0.000000061 0.000000367 0.000000797 34 1 -0.000000036 0.000000110 -0.000000036 35 1 0.000000092 0.000000220 -0.000000140 36 1 -0.000000242 -0.000000736 -0.000000484 37 1 -0.000000347 -0.000000963 -0.000000412 38 1 -0.000000418 -0.000001192 -0.000000473 39 1 -0.000000137 -0.000000500 -0.000000425 40 1 -0.000000050 -0.000000282 -0.000000362 41 1 0.000000193 0.000000651 0.000000106 42 1 0.000000428 0.000001188 0.000000387 43 1 0.000000284 0.000000884 0.000000376 44 1 -0.000000042 0.000000106 0.000000327 45 1 -0.000000112 -0.000000167 0.000000239 46 1 0.000000181 0.000000314 -0.000000439 47 1 0.000000192 0.000000257 -0.000000561 48 1 0.000000265 0.000000491 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001192 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000060 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= -1.64D-11 DEPred=-5.26D-12 R= 3.11D+00 Trust test= 3.11D+00 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.36175317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 -0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87116 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -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 0.000056 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.851303D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963367 7.974704 6.690766 2 9 0 -2.005714 10.809883 2.800683 3 9 0 2.376880 9.376343 -0.045209 4 8 0 1.082206 8.429162 4.468249 5 7 0 1.113724 11.197470 5.094414 6 7 0 2.110723 10.925714 5.960578 7 7 0 2.709675 12.600570 4.564303 8 7 0 -0.487482 7.381431 6.489834 9 7 0 3.762019 4.214146 11.976205 10 6 0 3.041267 11.791823 5.602531 11 6 0 1.488464 12.192838 4.270734 12 6 0 -0.111225 10.433400 5.111891 13 6 0 -0.056025 9.193831 4.178893 14 6 0 -1.351083 8.339121 4.375557 15 6 0 -1.359634 7.114139 3.454095 16 6 0 -1.472868 7.892058 5.805475 17 6 0 -2.183142 7.278352 8.048185 18 6 0 -0.863336 7.033944 7.768631 19 6 0 2.979132 4.695355 11.264639 20 6 0 0.124100 6.441115 8.680368 21 6 0 -0.114192 6.366086 10.060065 22 6 0 0.815950 5.792523 10.910348 23 6 0 2.015207 5.286081 10.390444 24 6 0 2.268736 5.363318 9.014990 25 6 0 1.329046 5.936214 8.173050 26 6 0 0.063085 9.648903 2.729763 27 6 0 1.179772 9.297355 1.971188 28 6 0 1.290966 9.730389 0.659120 29 6 0 0.322968 10.513897 0.051129 30 6 0 -0.795764 10.871917 0.795765 31 6 0 -0.904816 10.438421 2.106541 32 1 0 3.992235 11.845001 6.115387 33 1 0 0.847754 12.585378 3.493314 34 1 0 0.913501 7.994722 5.326205 35 1 0 -2.211896 8.970715 4.138447 36 1 0 -2.733197 7.070690 8.954780 37 1 0 -1.027600 6.774976 10.479591 38 1 0 0.624859 5.741231 11.976801 39 1 0 3.197447 4.972048 8.613623 40 1 0 1.520223 5.990338 7.107177 41 1 0 1.956275 8.687230 2.415415 42 1 0 0.444776 10.833864 -0.977531 43 1 0 -1.585669 11.482744 0.372733 44 1 0 -0.939445 11.086315 4.830990 45 1 0 -0.257533 10.108598 6.143621 46 1 0 -0.475111 6.499510 3.636295 47 1 0 -2.250839 6.507578 3.634415 48 1 0 -1.360414 7.421569 2.405476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907961 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638187 4.240738 4.790055 0.000000 5 N 5.436657 3.891313 5.597124 2.838416 0.000000 6 N 5.915069 5.190704 6.208129 3.085072 1.348369 7 N 7.622591 5.343389 5.635068 4.478675 2.190152 8 N 2.553890 5.260146 7.408848 2.765586 4.367288 9 N 9.343900 12.687028 13.156035 9.017603 10.155753 10 C 7.197937 5.855474 6.178424 4.053641 2.080111 11 C 6.593027 4.035207 5.229655 3.790688 1.345227 12 C 4.083228 3.012061 5.822690 2.419819 1.443817 13 C 4.030933 2.883118 4.878050 1.401433 2.494206 14 C 2.844724 3.002237 5.875092 2.436718 3.842159 15 C 3.713296 3.808265 5.596806 2.953028 5.047944 16 C 1.735557 4.222132 7.159202 2.933438 4.256972 17 C 1.713547 6.327674 9.523570 4.980241 5.912154 18 C 2.541054 6.343757 8.777353 4.077290 5.328710 19 C 8.184604 11.570423 12.255081 7.983142 9.155813 20 C 3.980310 7.628429 9.477672 4.755233 6.038322 21 C 4.696554 8.719163 10.834373 6.079149 7.036173 22 C 6.070422 9.944966 11.632046 6.965874 7.945263 23 C 6.760363 10.211985 11.214450 6.769183 7.987810 24 C 6.292556 9.303418 9.909756 5.610713 7.123362 25 C 4.977692 7.983457 8.970631 4.472278 6.099604 26 C 5.258508 2.373359 3.623314 2.355570 3.015540 27 C 6.417899 3.622585 2.346308 2.645485 3.656411 28 C 7.586998 4.076726 1.341879 4.030662 4.674995 29 C 7.831494 3.615303 2.349865 4.943027 5.150466 30 C 6.916892 2.342547 3.606890 4.793847 4.714925 31 C 5.596665 1.353438 4.065411 3.682804 3.684840 32 H 7.980644 6.930665 6.830562 4.780093 3.122100 33 H 6.782822 3.431385 5.015703 4.275465 2.135545 34 H 4.110053 4.777573 5.736066 0.976365 3.217361 35 H 2.840964 2.283563 6.222892 3.354573 4.114859 36 H 2.448669 7.237659 10.603241 6.044147 6.836047 37 H 4.420603 8.729422 11.363494 6.582086 7.289983 38 H 6.768008 10.807972 12.681180 7.988272 8.796406 39 H 7.118213 9.743893 9.749180 5.797414 7.448665 40 H 4.920741 7.362481 7.959618 3.619898 5.597381 41 H 6.556615 4.511258 2.589683 2.246045 3.766727 42 H 8.865270 4.503374 2.593573 5.987105 6.119495 43 H 7.356762 2.554237 4.507039 5.763261 5.446318 44 H 4.151765 2.309868 6.139978 3.358440 2.072981 45 H 3.489186 3.837079 6.765940 2.724386 2.041279 46 H 4.206829 4.649764 5.473892 2.615519 5.169268 47 H 3.464308 4.389193 6.571547 3.936617 5.953735 48 H 4.608593 3.471782 4.877947 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162952 11.241700 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927960 0.000000 11 C 2.201903 1.320524 5.654945 11.322669 2.084632 12 C 2.428929 3.599160 3.369690 10.039917 3.467600 13 C 3.296759 4.404941 2.968400 10.008636 4.285969 14 C 4.602918 5.889424 2.476519 10.046347 5.720083 15 C 5.731836 6.920459 3.169827 10.357009 6.772328 16 C 4.697793 6.419054 1.303868 8.888699 5.968816 17 C 6.008214 8.025153 2.305287 7.756522 7.324417 18 C 5.221108 7.349929 1.377439 6.859216 6.524977 19 C 8.228279 10.366269 6.483146 1.162239 9.078721 20 C 5.608526 7.846405 2.461030 5.390397 6.827372 21 C 6.522749 8.777609 3.730525 4.829850 7.698386 22 C 7.247504 9.497788 4.874886 3.508083 8.313637 23 C 7.172049 9.376990 5.086128 2.591339 8.142578 24 C 6.347807 8.507694 4.248050 3.509883 7.318972 25 C 5.513725 7.703430 2.867340 4.832066 6.620228 26 C 4.032522 4.368331 4.425233 11.345280 4.659879 27 C 4.408339 4.469460 5.183499 11.515528 4.782696 28 C 5.496022 5.049864 6.532817 12.830099 5.634747 29 C 6.187670 5.515371 7.205977 13.918382 6.311918 30 C 5.926707 5.429385 6.685877 13.787732 6.218846 31 C 4.917777 4.876476 5.360281 12.567068 5.442905 32 H 2.099795 2.149816 6.334945 9.624559 1.081753 33 H 3.230629 2.148021 6.151671 12.269063 3.144841 34 H 3.229008 5.002057 1.921694 8.162677 4.361390 35 H 5.082049 6.130176 3.320911 10.942717 6.139863 36 H 6.876775 8.915196 3.348994 7.712113 8.177476 37 H 6.891965 9.104691 4.071569 5.633662 8.093834 38 H 8.079703 10.312231 5.833898 3.489092 9.114823 39 H 6.608007 8.650391 4.888180 3.492866 7.456567 40 H 5.101109 7.181655 2.519351 5.646940 6.183426 41 H 4.195575 4.527644 4.927265 10.708776 4.579674 42 H 7.135907 6.242030 8.279489 14.920591 7.138394 43 H 6.722917 6.104816 7.446188 14.699349 6.989625 44 H 3.256576 3.959819 4.084384 10.971989 4.115712 45 H 2.511936 4.184315 2.758656 9.215226 3.742740 46 H 5.628509 6.944565 2.986741 9.629655 6.651283 47 H 6.629796 7.911759 3.467919 10.535642 7.733247 48 H 6.080015 6.931681 4.176793 11.319263 6.978186 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542722 1.564091 0.000000 15 C 5.879774 3.914627 2.559267 1.532888 0.000000 16 C 5.442575 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782153 4.813015 3.912257 4.670203 18 C 6.661864 4.379525 4.266508 3.668016 4.343727 19 C 10.360938 8.962799 8.925036 8.915562 9.256349 20 C 7.374867 5.359827 5.279505 4.930517 5.474336 21 C 8.368745 6.405269 6.525926 6.142996 6.763841 22 C 9.246663 7.484617 7.592215 7.340619 7.878803 23 C 9.242920 7.673312 7.625213 7.538688 7.927438 24 C 8.352192 6.826721 6.592813 6.594152 6.866877 25 C 7.375555 5.627588 5.337020 5.232400 5.557431 26 C 3.298167 2.514031 1.523566 2.534568 2.995632 27 C 3.710394 3.580682 2.532167 3.620004 3.662517 28 C 4.375662 4.720967 3.806715 4.767384 4.656429 29 C 4.688528 5.079992 4.350247 5.121794 5.096046 30 C 4.363249 4.392020 3.848213 4.420220 4.637409 31 C 3.672805 3.108366 2.562048 3.123243 3.615745 32 H 3.129313 4.453988 5.212209 6.623387 7.622731 33 H 1.081193 2.858399 3.576231 4.862503 5.899878 34 H 4.366781 2.653892 1.922022 2.480057 3.073656 35 H 4.908385 2.738587 2.167764 1.093678 2.154428 36 H 8.123983 5.740240 5.872315 4.948580 5.669753 37 H 8.615898 6.560184 6.818623 6.309550 7.041510 38 H 10.087244 8.347769 8.555198 8.272381 8.857742 39 H 8.597738 7.282568 6.933640 7.070185 7.209457 40 H 6.820367 5.136495 4.617551 4.606835 4.785553 41 H 3.993788 3.820294 2.723205 3.860305 3.814279 42 H 5.520904 6.127852 5.434079 6.172876 6.060657 43 H 5.014873 5.072941 4.697424 5.095095 5.350756 44 H 2.726357 1.091399 2.187957 2.814949 4.224994 45 H 3.301555 1.091499 2.176594 2.730010 4.173124 46 H 6.055751 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708817 3.511356 2.171037 1.093014 48 H 5.861766 4.237485 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451889 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860785 6.241046 5.752083 10.290047 6.760424 27 C 4.869612 7.232942 6.550395 10.525414 7.367880 28 C 6.123987 8.525268 7.902973 11.860797 8.747646 29 C 6.573551 8.983443 8.548523 12.909433 9.544154 30 C 5.868154 8.211950 7.959615 12.727808 9.090937 31 C 4.526452 6.850057 6.606925 11.486454 7.762237 32 H 6.751974 7.919929 7.032500 8.868969 7.123453 33 H 5.723516 7.622185 7.212807 11.277798 8.073486 34 H 2.436184 4.184681 3.169493 7.100538 3.779848 35 H 2.118643 4.260395 4.329888 9.798372 5.699544 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826333 2.738686 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881283 4.631996 2.674342 3.407062 40 H 3.777507 4.032293 2.684770 4.592372 2.151113 41 H 4.887108 7.130764 6.272199 9.761662 6.903009 42 H 7.638112 10.050431 9.625274 13.927490 10.614805 43 H 6.513098 8.771913 8.660999 13.621295 9.867023 44 H 3.381928 5.137869 5.005720 9.878838 6.125905 45 H 2.550379 3.917349 3.530036 8.124286 4.475618 46 H 2.764064 4.794657 4.184799 8.566119 5.079876 47 H 2.689893 4.481076 4.392490 9.426403 5.577311 48 H 3.434239 5.704170 5.400071 10.234679 6.522219 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033781 9.075266 9.029453 7.920556 6.709403 27 C 8.700380 9.608579 9.363340 8.141108 7.055682 28 C 10.083192 10.991820 10.722642 9.478813 8.417622 29 C 10.843166 11.851458 11.708764 10.519757 9.377259 30 C 10.324452 11.432527 11.452554 10.358161 9.126901 31 C 8.970370 10.102100 10.183132 9.140830 7.877978 32 H 7.902009 8.349427 8.074910 7.306871 6.800024 33 H 9.095447 10.057648 10.110048 9.201426 8.145118 34 H 5.110580 6.003486 5.847820 4.729490 3.537606 35 H 6.800736 8.070155 8.398356 7.541223 6.166400 36 H 2.928705 4.249048 5.271935 5.285649 4.289517 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253194 9.046742 8.670199 7.395972 6.411853 42 H 11.920654 12.917993 12.746568 11.537078 10.416431 43 H 11.053951 12.214243 12.317446 11.269092 10.005224 44 H 7.092589 8.250105 8.560385 7.781450 6.545147 45 H 5.418992 6.519398 6.815975 6.094626 4.903529 46 H 6.435284 7.421490 7.300179 6.144102 4.914715 47 H 6.773053 7.928159 8.083014 7.119444 5.808721 48 H 7.826866 8.928784 8.928316 7.816188 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632364 5.619149 6.445098 7.211836 7.222895 33 H 3.133944 3.638433 4.047228 4.051552 3.593588 34 H 3.193906 3.608864 4.993667 5.875492 5.632472 35 H 2.760411 4.038208 4.995285 5.051052 4.097991 36 H 7.295013 8.309027 9.596138 10.023514 9.207199 37 H 8.337199 9.144824 10.514365 11.160484 10.517375 38 H 10.054511 10.633261 12.018609 12.848779 12.383767 39 H 8.143525 8.179318 9.463117 10.596746 10.577008 40 H 5.888132 6.118060 7.457746 8.466630 8.308282 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736124 3.983707 4.921155 4.976789 4.043471 45 H 3.459558 4.486999 5.711448 6.133491 5.428805 46 H 3.321164 3.652281 4.735101 5.441107 5.223923 47 H 4.005067 4.724222 5.637666 5.959448 5.405796 48 H 2.663180 3.187433 3.925587 4.235472 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483087 0.000000 33 H 3.099043 4.160671 0.000000 34 H 4.432176 4.992601 4.943475 0.000000 35 H 2.826883 7.117658 4.779482 3.483022 0.000000 36 H 7.847482 8.722823 8.547667 5.226738 5.203740 37 H 9.140234 8.363623 9.278243 5.640304 6.814245 38 H 11.037460 9.107766 10.902365 7.027941 8.939605 39 H 9.436732 7.355974 9.471083 5.015982 8.079451 40 H 7.118470 6.432073 7.550283 2.749095 5.623586 41 H 3.368667 5.273181 4.193596 3.168540 4.519166 42 H 3.389583 7.994770 4.818573 6.929468 6.058256 43 H 2.135477 8.013883 4.107966 6.553552 4.569798 44 H 2.800641 5.152354 2.688987 3.638213 2.564081 45 H 4.101924 4.590906 3.792127 2.551071 3.022423 46 H 4.247330 7.394413 6.229623 2.649471 3.061933 47 H 4.426930 8.580168 6.823551 3.884173 2.514479 48 H 3.065670 7.872804 5.720518 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306850 0.000000 38 H 4.709205 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761552 4.298864 4.957516 2.473737 0.000000 41 H 8.207779 8.808584 10.093149 7.332179 5.429180 42 H 11.086559 12.243697 13.920562 11.572740 9.485717 43 H 9.717746 11.163472 13.134146 11.540348 9.228534 44 H 6.028966 7.106483 9.059777 8.294964 6.099178 45 H 4.822906 5.523285 7.340197 6.664978 4.587910 46 H 5.806159 6.871086 8.446831 6.371390 4.035795 47 H 5.371782 6.958753 8.857332 7.538845 5.152526 48 H 6.700823 8.106798 9.918422 8.081790 5.696708 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469430 5.976514 4.522259 0.000000 45 H 4.562976 7.192361 6.079094 1.773114 0.000000 46 H 3.491175 6.396890 6.059439 4.762528 4.399948 47 H 4.892510 6.874092 5.986092 4.910842 4.820449 48 H 3.549989 5.132953 4.547079 4.414827 4.733941 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9915620622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000021 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1840. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3010 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1840. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1332 708. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000127 -0.000000358 -0.000000336 2 9 0.000000034 0.000000499 0.000000134 3 9 0.000000342 0.000001074 0.000000358 4 8 0.000000043 0.000000292 -0.000000076 5 7 -0.000000061 -0.000000006 0.000000587 6 7 -0.000000106 -0.000000039 0.000000573 7 7 -0.000000040 0.000000246 0.000000955 8 7 0.000000041 -0.000000294 -0.000000231 9 7 -0.000000317 -0.000001086 -0.000000478 10 6 -0.000000109 0.000000025 0.000000752 11 6 0.000000010 0.000000312 0.000000752 12 6 -0.000000008 0.000000161 0.000000344 13 6 0.000000083 0.000000249 0.000000165 14 6 0.000000022 0.000000112 -0.000000164 15 6 0.000000195 0.000000309 -0.000000343 16 6 -0.000000101 -0.000000118 -0.000000242 17 6 -0.000000142 -0.000000557 -0.000000445 18 6 -0.000000151 -0.000000387 -0.000000388 19 6 -0.000000486 -0.000000950 -0.000000631 20 6 -0.000000213 -0.000000599 -0.000000392 21 6 -0.000000292 -0.000000842 -0.000000413 22 6 -0.000000294 -0.000001002 -0.000000454 23 6 -0.000000232 -0.000000850 -0.000000410 24 6 -0.000000169 -0.000000611 -0.000000378 25 6 -0.000000138 -0.000000485 -0.000000412 26 6 0.000000303 0.000000419 0.000000286 27 6 0.000000288 0.000000617 0.000000183 28 6 0.000000333 0.000000930 0.000000197 29 6 0.000000329 0.000000968 0.000000458 30 6 0.000000329 0.000000814 0.000000307 31 6 0.000000140 0.000000673 0.000000103 32 1 -0.000000142 -0.000000034 0.000000870 33 1 0.000000010 0.000000379 0.000000772 34 1 0.000000085 -0.000000029 -0.000000065 35 1 0.000000082 0.000000116 -0.000000079 36 1 -0.000000211 -0.000000713 -0.000000520 37 1 -0.000000318 -0.000000942 -0.000000430 38 1 -0.000000416 -0.000001160 -0.000000499 39 1 -0.000000149 -0.000000487 -0.000000431 40 1 -0.000000057 -0.000000257 -0.000000381 41 1 0.000000258 0.000000552 0.000000195 42 1 0.000000425 0.000001169 0.000000462 43 1 0.000000326 0.000000867 0.000000401 44 1 0.000000011 0.000000041 0.000000426 45 1 -0.000000079 -0.000000116 0.000000259 46 1 0.000000209 0.000000309 -0.000000422 47 1 0.000000198 0.000000262 -0.000000567 48 1 0.000000261 0.000000527 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001169 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000487 RMS 0.000000066 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -6.82D-12 DEPred=-4.85D-12 R= 1.41D+00 Trust test= 1.41D+00 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-5.87786644D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 -0.00000 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-1.07469 D48 -0.01481 0.00000 0.00000 0.00000 0.00000 -0.01481 D49 -3.13958 0.00000 0.00000 0.00000 0.00000 -3.13958 D50 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 D51 -1.05800 -0.00000 0.00000 -0.00000 -0.00000 -1.05800 D52 -2.11352 0.00000 0.00000 0.00000 0.00000 -2.11352 D53 1.04489 0.00000 0.00000 0.00000 0.00000 1.04489 D54 1.00530 -0.00000 0.00000 -0.00000 -0.00000 1.00530 D55 3.10089 -0.00000 0.00000 -0.00000 -0.00000 3.10089 D56 -1.09044 -0.00000 0.00000 -0.00000 -0.00000 -1.09044 D57 -1.13255 0.00000 0.00000 0.00000 0.00000 -1.13255 D58 0.96304 0.00000 0.00000 0.00000 0.00000 0.96304 D59 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D60 3.08475 0.00000 0.00000 0.00000 0.00000 3.08475 D61 -1.10285 0.00000 0.00000 0.00000 0.00000 -1.10285 D62 0.98900 0.00000 0.00000 0.00000 0.00000 0.98900 D63 2.36157 0.00000 0.00000 0.00001 0.00001 2.36158 D64 -0.80685 0.00000 0.00000 0.00001 0.00001 -0.80684 D65 -1.77326 -0.00000 0.00000 0.00001 0.00001 -1.77325 D66 1.34150 0.00000 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D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 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 0.000015 0.000004 NO Predicted change in Energy=-7.980035D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963378 7.974679 6.690757 2 9 0 -2.005711 10.809894 2.800686 3 9 0 2.376882 9.376345 -0.045202 4 8 0 1.082200 8.429151 4.468243 5 7 0 1.113727 11.197458 5.094420 6 7 0 2.110735 10.925691 5.960569 7 7 0 2.709674 12.600562 4.564307 8 7 0 -0.487487 7.381425 6.489829 9 7 0 3.762032 4.214186 11.976211 10 6 0 3.041277 11.791802 5.602522 11 6 0 1.488459 12.192835 4.270747 12 6 0 -0.111223 10.433389 5.111900 13 6 0 -0.056029 9.193825 4.178894 14 6 0 -1.351089 8.339118 4.375554 15 6 0 -1.359642 7.114140 3.454086 16 6 0 -1.472875 7.892047 5.805470 17 6 0 -2.183150 7.278332 8.048177 18 6 0 -0.863342 7.033934 7.768626 19 6 0 2.979141 4.695385 11.264643 20 6 0 0.124098 6.441114 8.680365 21 6 0 -0.114190 6.366099 10.060063 22 6 0 0.815956 5.792545 10.910348 23 6 0 2.015211 5.286100 10.390445 24 6 0 2.268736 5.363324 9.014990 25 6 0 1.329042 5.936210 8.173047 26 6 0 0.063083 9.648904 2.729766 27 6 0 1.179770 9.297354 1.971191 28 6 0 1.290969 9.730394 0.659126 29 6 0 0.322976 10.513909 0.051136 30 6 0 -0.795756 10.871932 0.795771 31 6 0 -0.904813 10.438430 2.106545 32 1 0 3.992251 11.844972 6.115367 33 1 0 0.847742 12.585386 3.493339 34 1 0 0.913496 7.994708 5.326199 35 1 0 -2.211902 8.970713 4.138447 36 1 0 -2.733206 7.070663 8.954770 37 1 0 -1.027597 6.774993 10.479587 38 1 0 0.624869 5.741265 11.976802 39 1 0 3.197446 4.972051 8.613624 40 1 0 1.520216 5.990325 7.107173 41 1 0 1.956269 8.687222 2.415418 42 1 0 0.444788 10.833880 -0.977522 43 1 0 -1.585657 11.482764 0.372740 44 1 0 -0.939444 11.086306 4.831008 45 1 0 -0.257524 10.108582 6.143629 46 1 0 -0.475120 6.499509 3.636283 47 1 0 -2.250849 6.507580 3.634402 48 1 0 -1.360422 7.421575 2.405469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907975 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638191 4.240741 4.790049 0.000000 5 N 5.436670 3.891313 5.597118 2.838418 0.000000 6 N 5.915088 5.190703 6.208107 3.085066 1.348369 7 N 7.622604 5.343380 5.635060 4.478680 2.190152 8 N 2.553891 5.260150 7.408843 2.765584 4.367283 9 N 9.343900 12.687020 13.156021 9.017594 10.155721 10 C 7.197955 5.855469 6.178401 4.053639 2.080111 11 C 6.593037 4.035200 5.229659 3.790695 1.345227 12 C 4.083238 3.012068 5.822689 2.419819 1.443817 13 C 4.030937 2.883122 4.878049 1.401433 2.494205 14 C 2.844724 3.002245 5.875091 2.436718 3.842160 15 C 3.713292 3.808272 5.596803 2.953026 5.047943 16 C 1.735557 4.222141 7.159200 2.933439 4.256976 17 C 1.713547 6.327683 9.523567 4.980243 5.912159 18 C 2.541054 6.343761 8.777348 4.077289 5.328706 19 C 8.184603 11.570416 12.255068 7.983135 9.155784 20 C 3.980310 7.628430 9.477665 4.755230 6.038309 21 C 4.696554 8.719158 10.834362 6.079143 7.036151 22 C 6.070422 9.944960 11.632034 6.965866 7.945236 23 C 6.760362 10.211981 11.214439 6.769176 7.987785 24 C 6.292555 9.303419 9.909748 5.610710 7.123345 25 C 4.977691 7.983461 8.970626 4.472277 6.099594 26 C 5.258512 2.373360 3.623314 2.355568 3.015536 27 C 6.417900 3.622586 2.346308 2.645480 3.656407 28 C 7.587000 4.076727 1.341878 4.030657 4.674989 29 C 7.831499 3.615303 2.349865 4.943023 5.150460 30 C 6.916901 2.342546 3.606890 4.793845 4.714920 31 C 5.596674 1.353438 4.065411 3.682803 3.684836 32 H 7.980665 6.930660 6.830531 4.780089 3.122100 33 H 6.782826 3.431375 5.015724 4.275477 2.135545 34 H 4.110058 4.777579 5.736059 0.976365 3.217363 35 H 2.840966 2.283573 6.222894 3.354574 4.114861 36 H 2.448669 7.237669 10.603239 6.044149 6.836054 37 H 4.420603 8.729414 11.363481 6.582077 7.289959 38 H 6.768008 10.807963 12.681165 7.988263 8.796375 39 H 7.118212 9.743896 9.749174 5.797412 7.448649 40 H 4.920740 7.362489 7.959616 3.619901 5.597379 41 H 6.556613 4.511259 2.589683 2.246039 3.766724 42 H 8.865276 4.503374 2.593572 5.987101 6.119488 43 H 7.356773 2.554236 4.507039 5.763260 5.446313 44 H 4.151771 2.309878 6.139985 3.358440 2.072981 45 H 3.489202 3.837091 6.765937 2.724384 2.041279 46 H 4.206824 4.649769 5.473887 2.615515 5.169267 47 H 3.464301 4.389201 6.571545 3.936615 5.953736 48 H 4.608589 3.471786 4.877946 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426364 6.416297 0.000000 9 N 9.162916 11.241667 7.628250 0.000000 10 C 1.320702 1.357182 5.717597 9.927923 0.000000 11 C 2.201903 1.320524 5.654941 11.322639 2.084632 12 C 2.428929 3.599160 3.369681 10.039888 3.467600 13 C 3.296755 4.404942 2.968396 10.008624 4.285966 14 C 4.602919 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920459 3.169832 10.357021 6.772325 16 C 4.697799 6.419059 1.303868 8.888698 5.968823 17 C 6.008226 8.025161 2.305287 7.756521 7.324430 18 C 5.221108 7.349928 1.377438 6.859215 6.524979 19 C 8.228246 10.366240 6.483145 1.162239 9.078690 20 C 5.608515 7.846396 2.461030 5.390397 6.827364 21 C 6.522731 8.777589 3.730523 4.829850 7.698370 22 C 7.247479 9.497763 4.874884 3.508082 8.313613 23 C 7.172023 9.376967 5.086127 2.591339 8.142553 24 C 6.347785 8.507680 4.248051 3.509883 7.318954 25 C 5.513713 7.703424 2.867342 4.832066 6.620220 26 C 4.032512 4.368325 4.425231 11.345269 4.659868 27 C 4.408323 4.469456 5.183495 11.515515 4.782681 28 C 5.496003 5.049855 6.532814 12.830086 5.634727 29 C 6.187653 5.515357 7.205975 13.918370 6.311898 30 C 5.926695 5.429371 6.685878 13.787721 6.218829 31 C 4.917769 4.876466 5.360282 12.567058 5.442893 32 H 2.099795 2.149816 6.334945 9.624520 1.081753 33 H 3.230629 2.148021 6.151666 12.269034 3.144841 34 H 3.229005 5.002062 1.921694 8.162669 4.361391 35 H 5.082053 6.130177 3.320910 10.942714 6.139865 36 H 6.876790 8.915205 3.348993 7.712112 8.177491 37 H 6.891948 9.104668 4.071566 5.633663 8.093817 38 H 8.079674 10.312199 5.833895 3.489092 9.114794 39 H 6.607985 8.650379 4.888182 3.492866 7.456549 40 H 5.101103 7.181658 2.519355 5.646940 6.183424 41 H 4.195557 4.527645 4.927259 10.708763 4.579660 42 H 7.135889 6.242014 8.279487 14.920578 7.138371 43 H 6.722907 6.104799 7.446189 14.699338 6.989609 44 H 3.256577 3.959818 4.084372 10.971957 4.115713 45 H 2.511938 4.184314 2.758645 9.215191 3.742741 46 H 5.628503 6.944566 2.986746 9.629671 6.651278 47 H 6.629794 7.911760 3.467926 10.535661 7.733246 48 H 6.080008 6.931678 4.176796 11.319275 6.978179 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374602 1.552438 0.000000 14 C 4.788023 2.542725 1.564092 0.000000 15 C 5.879776 3.914628 2.559266 1.532888 0.000000 16 C 5.442578 2.965393 2.519490 1.503118 2.479308 17 C 7.204306 4.782153 4.813015 3.912257 4.670203 18 C 6.661860 4.379517 4.266504 3.668016 4.343731 19 C 10.360910 8.962772 8.925025 8.915561 9.256361 20 C 7.374856 5.359811 5.279499 4.930516 5.474344 21 C 8.368722 6.405246 6.525915 6.142993 6.763848 22 C 9.246636 7.484591 7.592203 7.340617 7.878813 23 C 9.242897 7.673288 7.625203 7.538688 7.927449 24 C 8.352179 6.826703 6.592807 6.594153 6.866887 25 C 7.375549 5.627576 5.337016 5.232402 5.557440 26 C 3.298167 2.514033 1.523567 2.534570 2.995633 27 C 3.710398 3.580682 2.532166 3.620003 3.662515 28 C 4.375663 4.720968 3.806714 4.767385 4.656428 29 C 4.688525 5.079994 4.350247 5.121797 5.096048 30 C 4.363243 4.392024 3.848214 4.420224 4.637413 31 C 3.672800 3.108370 2.562050 3.123248 3.615749 32 H 3.129313 4.453988 5.212205 6.623387 7.622726 33 H 1.081194 2.858399 3.576237 4.862505 5.899883 34 H 4.366788 2.653891 1.922023 2.480059 3.073656 35 H 4.908386 2.738592 2.167765 1.093678 2.154428 36 H 8.123987 5.740242 5.872316 4.948580 5.669753 37 H 8.615872 6.560158 6.818610 6.309545 7.041516 38 H 10.087211 8.347739 8.555184 8.272378 8.857752 39 H 8.597728 7.282552 6.933636 7.070187 7.209468 40 H 6.820371 5.136490 4.617552 4.606840 4.785561 41 H 3.993797 3.820292 2.723203 3.860302 3.814274 42 H 5.520900 6.127854 5.434079 6.172879 6.060658 43 H 5.014863 5.072946 4.697426 5.095101 5.350762 44 H 2.726355 1.091399 2.187958 2.814949 4.224995 45 H 3.301554 1.091499 2.176595 2.730015 4.173127 46 H 6.055754 4.217260 2.780181 2.167488 1.092404 47 H 6.834434 4.708819 3.511356 2.171037 1.093014 48 H 5.861767 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752081 10.290037 6.760419 27 C 4.869611 7.232941 6.550391 10.525402 7.367873 28 C 6.123986 8.525267 7.902970 11.860785 8.747641 29 C 6.573553 8.983445 8.548521 12.909422 9.544150 30 C 5.868159 8.211955 7.959616 12.727798 9.090934 31 C 4.526456 6.850062 6.606926 11.486445 7.762235 32 H 6.751982 7.919945 7.032505 8.868936 7.123447 33 H 5.723517 7.622183 7.212801 11.277772 8.073473 34 H 2.436187 4.184683 3.169493 7.100531 3.779845 35 H 2.118643 4.260395 4.329887 9.798369 5.699542 36 H 3.490157 1.080555 2.214651 6.603663 2.938675 37 H 4.826330 2.738688 2.728249 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881282 4.631995 2.674342 3.407062 40 H 3.777509 4.032291 2.684770 4.592372 2.151113 41 H 4.887104 7.130760 6.272192 9.761650 6.903000 42 H 7.638114 10.050433 9.625273 13.927479 10.614801 43 H 6.513104 8.771920 8.661002 13.621286 9.867022 44 H 3.381925 5.137864 5.005707 9.878807 6.125886 45 H 2.550384 3.917353 3.530026 8.124253 4.475598 46 H 2.764064 4.794657 4.184804 8.566134 5.079885 47 H 2.689893 4.481076 4.392497 9.426421 5.577322 48 H 3.434239 5.704170 5.400075 10.234690 6.522225 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033772 9.075255 9.029444 7.920552 6.709401 27 C 8.700370 9.608568 9.363330 8.141102 7.055678 28 C 10.083182 10.991808 10.722632 9.478807 8.417618 29 C 10.843157 11.851447 11.708755 10.519752 9.377257 30 C 10.324445 11.432517 11.452546 10.358158 9.126901 31 C 8.970363 10.102091 10.183125 9.140827 7.877978 32 H 7.901995 8.349405 8.074885 7.306851 6.800015 33 H 9.095422 10.057620 10.110026 9.201415 8.145113 34 H 5.110575 6.003479 5.847813 4.729486 3.537603 35 H 6.800731 8.070150 8.398353 7.541223 6.166401 36 H 2.928707 4.249049 5.271934 5.285646 4.289514 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253182 9.046730 8.670188 7.395964 6.411847 42 H 11.920646 12.917983 12.746559 11.537073 10.416429 43 H 11.053945 12.214235 12.317439 11.269089 10.005225 44 H 7.092561 8.250074 8.560357 7.781430 6.545132 45 H 5.418965 6.519367 6.815944 6.094602 4.903511 46 H 6.435294 7.421503 7.300193 6.144115 4.914726 47 H 6.773067 7.928175 8.083031 7.119459 5.808733 48 H 7.826872 8.928793 8.928326 7.816198 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395915 2.380306 2.723563 2.395385 1.384899 32 H 5.632350 5.619128 6.445071 7.211810 7.222875 33 H 3.133952 3.638451 4.047245 4.051562 3.593589 34 H 3.193906 3.608859 4.993662 5.875490 5.632472 35 H 2.760414 4.038209 4.995287 5.051057 4.097997 36 H 7.295014 8.309025 9.596138 10.023517 9.207205 37 H 8.337187 9.144812 10.514352 11.160472 10.517364 38 H 10.054498 10.633247 12.018596 12.848766 12.383754 39 H 8.143523 8.179314 9.463113 10.596743 10.577007 40 H 5.888135 6.118060 7.457747 8.466632 8.308286 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736129 3.983713 4.921162 4.976798 4.043481 45 H 3.459560 4.486997 5.711447 6.133493 5.428810 46 H 3.321164 3.652277 4.735098 5.441107 5.223925 47 H 4.005068 4.724220 5.637665 5.959450 5.405801 48 H 2.663181 3.187431 3.925586 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483073 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432177 4.992600 4.943483 0.000000 35 H 2.826889 7.117660 4.779482 3.483024 0.000000 36 H 7.847488 8.722843 8.547666 5.226741 5.203741 37 H 9.140223 8.363610 9.278213 5.640298 6.814237 38 H 11.037448 9.107740 10.902331 7.027933 8.939598 39 H 9.436731 7.355952 9.471077 5.015979 8.079453 40 H 7.118475 6.432070 7.550288 2.749096 5.623590 41 H 3.368667 5.273161 4.193617 3.168532 4.519164 42 H 3.389583 7.994740 4.818582 6.929465 6.058261 43 H 2.135477 8.013864 4.107961 6.553553 4.569806 44 H 2.800650 5.152355 2.688983 3.638211 2.564084 45 H 4.101930 4.590908 3.792125 2.551067 3.022432 46 H 4.247333 7.394406 6.229630 2.649470 3.061933 47 H 4.426934 8.580165 6.823554 3.884173 2.514479 48 H 3.065673 7.872794 5.720523 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306857 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300253 4.958166 4.303582 0.000000 40 H 4.761548 4.298864 4.957516 2.473737 0.000000 41 H 8.207775 8.808570 10.093135 7.332174 5.429178 42 H 11.086562 12.243685 13.920549 11.572737 9.485719 43 H 9.717754 11.163463 13.134135 11.540348 9.228539 44 H 6.028962 7.106451 9.059741 8.294947 6.099171 45 H 4.822910 5.523256 7.340162 6.664956 4.587899 46 H 5.806158 6.871094 8.446844 6.371404 4.035804 47 H 5.371782 6.958765 8.857349 7.538860 5.152535 48 H 6.700823 8.106802 9.918430 8.081802 5.696717 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469433 5.976524 4.522270 0.000000 45 H 4.562971 7.192363 6.079101 1.773114 0.000000 46 H 3.491168 6.396890 6.059442 4.762528 4.399948 47 H 4.892505 6.874095 5.986099 4.910844 4.820454 48 H 3.549986 5.132955 4.547084 4.414830 4.733945 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9920346161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000029 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3136 2920. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2606 2514. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000017 -0.000000280 -0.000000354 2 9 0.000000226 0.000000334 0.000000383 3 9 0.000000428 0.000001051 0.000000284 4 8 0.000000148 0.000000076 0.000000158 5 7 -0.000000046 0.000000191 0.000000522 6 7 -0.000000086 -0.000000050 0.000000565 7 7 -0.000000054 0.000000205 0.000000887 8 7 -0.000000116 -0.000000139 -0.000000275 9 7 -0.000000441 -0.000001096 -0.000000577 10 6 -0.000000113 0.000000084 0.000000864 11 6 -0.000000019 0.000000185 0.000000749 12 6 -0.000000036 -0.000000081 0.000000279 13 6 0.000000064 0.000000189 0.000000070 14 6 0.000000174 0.000000179 -0.000000170 15 6 0.000000184 0.000000329 -0.000000428 16 6 0.000000066 -0.000000101 -0.000000281 17 6 -0.000000150 -0.000000523 -0.000000393 18 6 -0.000000141 -0.000000531 -0.000000317 19 6 -0.000000113 -0.000001046 -0.000000298 20 6 -0.000000164 -0.000000576 -0.000000409 21 6 -0.000000287 -0.000000856 -0.000000470 22 6 -0.000000436 -0.000000930 -0.000000458 23 6 -0.000000352 -0.000000849 -0.000000531 24 6 -0.000000187 -0.000000575 -0.000000525 25 6 -0.000000162 -0.000000425 -0.000000374 26 6 -0.000000004 0.000000560 0.000000126 27 6 0.000000276 0.000000683 0.000000165 28 6 0.000000291 0.000000918 0.000000329 29 6 0.000000376 0.000000987 0.000000308 30 6 0.000000313 0.000000798 0.000000336 31 6 0.000000228 0.000000523 0.000000337 32 1 -0.000000146 0.000000007 0.000000903 33 1 0.000000053 0.000000375 0.000000776 34 1 -0.000000055 0.000000126 -0.000000028 35 1 0.000000086 0.000000248 -0.000000159 36 1 -0.000000238 -0.000000730 -0.000000493 37 1 -0.000000340 -0.000000971 -0.000000412 38 1 -0.000000413 -0.000001202 -0.000000461 39 1 -0.000000121 -0.000000509 -0.000000426 40 1 -0.000000045 -0.000000284 -0.000000361 41 1 0.000000205 0.000000645 0.000000128 42 1 0.000000421 0.000001176 0.000000423 43 1 0.000000291 0.000000868 0.000000396 44 1 -0.000000075 0.000000138 0.000000292 45 1 -0.000000124 -0.000000184 0.000000230 46 1 0.000000192 0.000000308 -0.000000436 47 1 0.000000192 0.000000261 -0.000000558 48 1 0.000000268 0.000000495 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001202 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000518 RMS 0.000000073 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= -8.64D-12 DEPred=-7.98D-12 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-7.68407006D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-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 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06245 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87116 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 -0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 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2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11769 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 -0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00001 -0.00001 -1.57247 D15 2.56492 -0.00000 0.00000 -0.00001 -0.00001 2.56492 D16 0.52385 -0.00000 0.00000 -0.00001 -0.00001 0.52384 D17 1.52624 -0.00000 0.00000 -0.00001 -0.00001 1.52623 D18 -0.61956 -0.00000 0.00000 -0.00001 -0.00001 -0.61957 D19 -2.66064 -0.00000 0.00000 -0.00001 -0.00001 -2.66064 D20 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D30 0.91530 0.00000 0.00000 -0.00001 -0.00001 0.91529 D31 3.03274 0.00000 0.00000 -0.00001 -0.00001 3.03274 D32 -1.13711 -0.00000 0.00000 -0.00001 -0.00001 -1.13712 D33 3.04567 0.00000 0.00000 -0.00001 -0.00001 3.04566 D34 -1.12008 0.00000 0.00000 -0.00001 -0.00001 -1.12008 D35 0.99326 -0.00000 0.00000 -0.00001 -0.00001 0.99325 D36 -1.14883 0.00000 0.00000 -0.00001 -0.00001 -1.14883 D37 0.96862 0.00000 0.00000 -0.00001 -0.00001 0.96861 D38 3.08195 -0.00000 0.00000 -0.00001 -0.00001 3.08194 D39 -1.04907 -0.00000 0.00000 -0.00000 -0.00000 -1.04907 D40 1.07927 -0.00000 0.00000 -0.00000 -0.00000 1.07927 D41 -3.13973 -0.00000 0.00000 -0.00000 -0.00000 -3.13973 D42 3.12177 -0.00000 0.00000 -0.00000 -0.00000 3.12177 D43 -1.03307 -0.00000 0.00000 -0.00000 -0.00000 -1.03307 D44 1.03112 -0.00000 0.00000 -0.00000 -0.00000 1.03111 D45 1.01597 0.00000 0.00000 -0.00000 -0.00000 1.01597 D46 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D47 -1.07469 0.00000 0.00000 -0.00000 -0.00000 -1.07469 D48 -0.01481 -0.00000 0.00000 -0.00000 -0.00000 -0.01481 D49 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13958 D50 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 D51 -1.05800 0.00000 0.00000 0.00000 0.00000 -1.05800 D52 -2.11352 -0.00000 0.00000 -0.00000 -0.00000 -2.11352 D53 1.04489 -0.00000 0.00000 -0.00000 -0.00000 1.04489 D54 1.00530 0.00000 0.00000 0.00000 0.00000 1.00530 D55 3.10089 0.00000 0.00000 0.00000 0.00000 3.10089 D56 -1.09044 0.00000 0.00000 0.00000 0.00000 -1.09044 D57 -1.13255 -0.00000 0.00000 0.00000 0.00000 -1.13255 D58 0.96304 -0.00000 0.00000 -0.00000 -0.00000 0.96304 D59 3.05489 -0.00000 0.00000 -0.00000 -0.00000 3.05489 D60 3.08475 -0.00000 0.00000 -0.00000 -0.00000 3.08475 D61 -1.10285 -0.00000 0.00000 -0.00000 -0.00000 -1.10285 D62 0.98900 -0.00000 0.00000 -0.00000 -0.00000 0.98900 D63 2.36158 -0.00000 0.00000 -0.00001 -0.00001 2.36157 D64 -0.80684 -0.00000 0.00000 -0.00001 -0.00001 -0.80685 D65 -1.77325 0.00000 0.00000 -0.00001 -0.00001 -1.77326 D66 1.34151 -0.00000 0.00000 -0.00001 -0.00001 1.34150 D67 0.30085 -0.00000 0.00000 -0.00001 -0.00001 0.30085 D68 -2.86757 -0.00000 0.00000 -0.00001 -0.00001 -2.86758 D69 -0.01272 0.00000 0.00000 0.00000 0.00000 -0.01272 D70 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D71 3.10374 -0.00000 0.00000 0.00000 0.00000 3.10374 D72 -0.02226 0.00000 0.00000 0.00000 0.00000 -0.02226 D73 2.87517 0.00000 0.00000 0.00002 0.00002 2.87519 D74 -0.26814 0.00000 0.00000 0.00001 0.00001 -0.26813 D75 -0.28281 0.00000 0.00000 0.00001 0.00001 -0.28280 D76 2.85706 -0.00000 0.00000 0.00001 0.00001 2.85708 D77 3.12930 -0.00000 0.00000 -0.00000 -0.00000 3.12930 D78 -0.03126 -0.00000 0.00000 -0.00000 -0.00000 -0.03126 D79 -0.01059 -0.00000 0.00000 0.00000 0.00000 -0.01059 D80 3.11204 0.00000 0.00000 0.00000 0.00000 3.11204 D81 -3.13241 0.00000 0.00000 0.00000 0.00000 -3.13240 D82 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D83 0.00751 0.00000 0.00000 -0.00000 -0.00000 0.00751 D84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D85 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.054413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963366 7.974708 6.690768 2 9 0 -2.005715 10.809880 2.800682 3 9 0 2.376881 9.376342 -0.045209 4 8 0 1.082207 8.429164 4.468250 5 7 0 1.113723 11.197472 5.094414 6 7 0 2.110720 10.925719 5.960580 7 7 0 2.709674 12.600572 4.564303 8 7 0 -0.487481 7.381432 6.489835 9 7 0 3.762017 4.214138 11.976202 10 6 0 3.041264 11.791827 5.602534 11 6 0 1.488464 12.192839 4.270733 12 6 0 -0.111226 10.433402 5.111890 13 6 0 -0.056024 9.193832 4.178893 14 6 0 -1.351082 8.339122 4.375557 15 6 0 -1.359633 7.114139 3.454097 16 6 0 -1.472867 7.892059 5.805476 17 6 0 -2.183140 7.278356 8.048187 18 6 0 -0.863335 7.033946 7.768633 19 6 0 2.979132 4.695350 11.264637 20 6 0 0.124101 6.441116 8.680369 21 6 0 -0.114191 6.366085 10.060065 22 6 0 0.815951 5.792520 10.910348 23 6 0 2.015206 5.286078 10.390443 24 6 0 2.268735 5.363315 9.014989 25 6 0 1.329045 5.936213 8.173050 26 6 0 0.063085 9.648902 2.729762 27 6 0 1.179773 9.297356 1.971188 28 6 0 1.290966 9.730388 0.659120 29 6 0 0.322968 10.513894 0.051127 30 6 0 -0.795765 10.871914 0.795763 31 6 0 -0.904816 10.438419 2.106540 32 1 0 3.992232 11.845007 6.115391 33 1 0 0.847756 12.585378 3.493311 34 1 0 0.913501 7.994724 5.326207 35 1 0 -2.211896 8.970715 4.138447 36 1 0 -2.733196 7.070695 8.954782 37 1 0 -1.027599 6.774976 10.479592 38 1 0 0.624860 5.741229 11.976800 39 1 0 3.197446 4.972044 8.613621 40 1 0 1.520223 5.990338 7.107177 41 1 0 1.956277 8.687231 2.415416 42 1 0 0.444776 10.833860 -0.977532 43 1 0 -1.585671 11.482739 0.372730 44 1 0 -0.939446 11.086316 4.830986 45 1 0 -0.257536 10.108601 6.143620 46 1 0 -0.475109 6.499511 3.636297 47 1 0 -2.250838 6.507578 3.634417 48 1 0 -1.360413 7.421568 2.405478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907960 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638186 4.240738 4.790056 0.000000 5 N 5.436654 3.891314 5.597125 2.838416 0.000000 6 N 5.915065 5.190704 6.208132 3.085073 1.348369 7 N 7.622588 5.343391 5.635069 4.478674 2.190152 8 N 2.553890 5.260146 7.408848 2.765586 4.367289 9 N 9.343901 12.687030 13.156036 9.017603 10.155758 10 C 7.197933 5.855475 6.178427 4.053642 2.080111 11 C 6.593025 4.035209 5.229655 3.790687 1.345227 12 C 4.083226 3.012060 5.822690 2.419819 1.443817 13 C 4.030932 2.883118 4.878050 1.401434 2.494206 14 C 2.844724 3.002236 5.875092 2.436718 3.842159 15 C 3.713298 3.808264 5.596806 2.953028 5.047944 16 C 1.735557 4.222132 7.159202 2.933438 4.256972 17 C 1.713547 6.327673 9.523570 4.980241 5.912152 18 C 2.541054 6.343757 8.777354 4.077290 5.328710 19 C 8.184604 11.570424 12.255081 7.983143 9.155818 20 C 3.980310 7.628430 9.477672 4.755233 6.038323 21 C 4.696555 8.719164 10.834373 6.079149 7.036175 22 C 6.070422 9.944967 11.632046 6.965874 7.945266 23 C 6.760363 10.211987 11.214450 6.769183 7.987814 24 C 6.292556 9.303419 9.909756 5.610714 7.123367 25 C 4.977692 7.983458 8.970631 4.472278 6.099608 26 C 5.258507 2.373359 3.623314 2.355570 3.015540 27 C 6.417899 3.622585 2.346308 2.645486 3.656412 28 C 7.586998 4.076726 1.341879 4.030663 4.674996 29 C 7.831493 3.615303 2.349865 4.943027 5.150467 30 C 6.916891 2.342547 3.606890 4.793847 4.714927 31 C 5.596664 1.353438 4.065411 3.682804 3.684841 32 H 7.980639 6.930667 6.830567 4.780094 3.122100 33 H 6.782821 3.431387 5.015700 4.275464 2.135545 34 H 4.110051 4.777573 5.736066 0.976365 3.217361 35 H 2.840964 2.283562 6.222892 3.354573 4.114858 36 H 2.448669 7.237658 10.603242 6.044146 6.836045 37 H 4.420604 8.729423 11.363495 6.582085 7.289984 38 H 6.768008 10.807974 12.681180 7.988272 8.796410 39 H 7.118212 9.743894 9.749180 5.797414 7.448669 40 H 4.920740 7.362481 7.959618 3.619899 5.597384 41 H 6.556615 4.511258 2.589683 2.246046 3.766728 42 H 8.865270 4.503374 2.593573 5.987106 6.119497 43 H 7.356761 2.554237 4.507039 5.763261 5.446320 44 H 4.151764 2.309866 6.139977 3.358440 2.072981 45 H 3.489182 3.837077 6.765941 2.724387 2.041279 46 H 4.206830 4.649763 5.473892 2.615519 5.169268 47 H 3.464310 4.389192 6.571548 3.936617 5.953735 48 H 4.608594 3.471781 4.877948 3.352115 5.254444 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426368 6.416299 0.000000 9 N 9.162958 11.241706 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927966 0.000000 11 C 2.201903 1.320524 5.654945 11.322675 2.084633 12 C 2.428929 3.599160 3.369692 10.039923 3.467600 13 C 3.296760 4.404941 2.968401 10.008638 4.285969 14 C 4.602918 5.889424 2.476519 10.046347 5.720083 15 C 5.731836 6.920459 3.169826 10.357007 6.772329 16 C 4.697791 6.419053 1.303868 8.888699 5.968815 17 C 6.008210 8.025151 2.305286 7.756522 7.324414 18 C 5.221107 7.349928 1.377439 6.859216 6.524976 19 C 8.228284 10.366273 6.483146 1.162239 9.078726 20 C 5.608527 7.846406 2.461030 5.390397 6.827373 21 C 6.522750 8.777610 3.730525 4.829850 7.698387 22 C 7.247507 9.497791 4.874886 3.508083 8.313639 23 C 7.172054 9.376994 5.086128 2.591339 8.142582 24 C 6.347812 8.507697 4.248050 3.509884 7.318976 25 C 5.513729 7.703432 2.867340 4.832066 6.620231 26 C 4.032524 4.368332 4.425233 11.345281 4.659881 27 C 4.408342 4.469461 5.183500 11.515529 4.782699 28 C 5.496025 5.049866 6.532818 12.830100 5.634751 29 C 6.187672 5.515374 7.205977 13.918384 6.311922 30 C 5.926710 5.429388 6.685878 13.787733 6.218849 31 C 4.917779 4.876479 5.360281 12.567070 5.442907 32 H 2.099795 2.149816 6.334945 9.624565 1.081753 33 H 3.230629 2.148021 6.151672 12.269068 3.144841 34 H 3.229008 5.002056 1.921694 8.162678 4.361390 35 H 5.082049 6.130176 3.320911 10.942718 6.139863 36 H 6.876771 8.915194 3.348994 7.712113 8.177472 37 H 6.891965 9.104692 4.071570 5.633663 8.093833 38 H 8.079705 10.312234 5.833898 3.489092 9.114825 39 H 6.608013 8.650395 4.888180 3.492866 7.456573 40 H 5.101114 7.181657 2.519351 5.646940 6.183429 41 H 4.195577 4.527644 4.927266 10.708776 4.579676 42 H 7.135910 6.242033 8.279489 14.920592 7.138398 43 H 6.722919 6.104819 7.446188 14.699350 6.989629 44 H 3.256576 3.959819 4.084387 10.971996 4.115712 45 H 2.511936 4.184315 2.758658 9.215233 3.742740 46 H 5.628510 6.944565 2.986740 9.629652 6.651284 47 H 6.629796 7.911759 3.467918 10.535638 7.733247 48 H 6.080016 6.931682 4.176792 11.319261 6.978187 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542722 1.564091 0.000000 15 C 5.879773 3.914626 2.559267 1.532888 0.000000 16 C 5.442575 2.965392 2.519490 1.503118 2.479308 17 C 7.204302 4.782152 4.813014 3.912257 4.670203 18 C 6.661864 4.379526 4.266508 3.668016 4.343727 19 C 10.360942 8.962804 8.925037 8.915562 9.256347 20 C 7.374869 5.359829 5.279506 4.930517 5.474335 21 C 8.368747 6.405272 6.525927 6.142996 6.763840 22 C 9.246666 7.484621 7.592216 7.340620 7.878802 23 C 9.242924 7.673316 7.625214 7.538688 7.927436 24 C 8.352196 6.826725 6.592814 6.594151 6.866874 25 C 7.375558 5.627592 5.337021 5.232399 5.557429 26 C 3.298167 2.514031 1.523566 2.534568 2.995632 27 C 3.710393 3.580682 2.532167 3.620004 3.662517 28 C 4.375662 4.720967 3.806715 4.767384 4.656429 29 C 4.688529 5.079992 4.350247 5.121794 5.096045 30 C 4.363251 4.392020 3.848213 4.420220 4.637408 31 C 3.672807 3.108366 2.562048 3.123243 3.615744 32 H 3.129314 4.453988 5.212210 6.623386 7.622732 33 H 1.081194 2.858399 3.576230 4.862503 5.899877 34 H 4.366781 2.653893 1.922022 2.480057 3.073656 35 H 4.908385 2.738586 2.167764 1.093678 2.154428 36 H 8.123982 5.740239 5.872315 4.948580 5.669753 37 H 8.615900 6.560187 6.818624 6.309551 7.041510 38 H 10.087247 8.347773 8.555200 8.272381 8.857741 39 H 8.597742 7.282572 6.933641 7.070184 7.209454 40 H 6.820370 5.136498 4.617551 4.606835 4.785550 41 H 3.993787 3.820294 2.723206 3.860305 3.814280 42 H 5.520906 6.127852 5.434079 6.172876 6.060656 43 H 5.014875 5.072941 4.697424 5.095094 5.350755 44 H 2.726357 1.091399 2.187957 2.814949 4.224994 45 H 3.301555 1.091499 2.176594 2.730008 4.173123 46 H 6.055750 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708817 3.511356 2.171037 1.093014 48 H 5.861766 4.237485 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228161 0.000000 21 C 4.719759 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941790 3.762217 2.451889 2.423444 25 C 4.157096 3.761966 2.484975 3.717585 1.401496 26 C 3.860785 6.241046 5.752084 10.290049 6.760424 27 C 4.869612 7.232943 6.550395 10.525414 7.367880 28 C 6.123987 8.525268 7.902973 11.860797 8.747647 29 C 6.573551 8.983443 8.548523 12.909433 9.544154 30 C 5.868154 8.211950 7.959615 12.727809 9.090937 31 C 4.526451 6.850057 6.606925 11.486455 7.762238 32 H 6.751973 7.919925 7.032499 8.868974 7.123453 33 H 5.723516 7.622185 7.212808 11.277802 8.073488 34 H 2.436183 4.184679 3.169493 7.100539 3.779848 35 H 2.118643 4.260395 4.329889 9.798372 5.699544 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826334 2.738686 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881283 4.631996 2.674342 3.407062 40 H 3.777506 4.032293 2.684770 4.592372 2.151113 41 H 4.887109 7.130765 6.272200 9.761663 6.903009 42 H 7.638112 10.050431 9.625274 13.927490 10.614805 43 H 6.513097 8.771912 8.660999 13.621297 9.867023 44 H 3.381929 5.137871 5.005723 9.878844 6.125909 45 H 2.550378 3.917348 3.530038 8.124292 4.475622 46 H 2.764064 4.794657 4.184798 8.566116 5.079874 47 H 2.689893 4.481076 4.392489 9.426400 5.577309 48 H 3.434239 5.704170 5.400071 10.234677 6.522218 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033782 9.075267 9.029454 7.920557 6.709403 27 C 8.700381 9.608580 9.363341 8.141108 7.055682 28 C 10.083193 10.991820 10.722643 9.478814 8.417622 29 C 10.843167 11.851458 11.708765 10.519757 9.377259 30 C 10.324453 11.432528 11.452555 10.358161 9.126901 31 C 8.970371 10.102101 10.183133 9.140831 7.877978 32 H 7.902008 8.349428 8.074914 7.306875 6.800027 33 H 9.095450 10.057652 10.110052 9.201429 8.145121 34 H 5.110580 6.003486 5.847820 4.729491 3.537606 35 H 6.800737 8.070156 8.398356 7.541223 6.166400 36 H 2.928705 4.249048 5.271935 5.285649 4.289517 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253194 9.046743 8.670200 7.395972 6.411853 42 H 11.920655 12.917994 12.746568 11.537078 10.416431 43 H 11.053952 12.214244 12.317447 11.269092 10.005224 44 H 7.092594 8.250111 8.560391 7.781455 6.545151 45 H 5.418996 6.519403 6.815981 6.094633 4.903535 46 H 6.435282 7.421488 7.300176 6.144099 4.914713 47 H 6.773052 7.928156 8.083012 7.119440 5.808718 48 H 7.826865 8.928783 8.928314 7.816186 6.534857 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632366 5.619152 6.445102 7.211841 7.222899 33 H 3.133943 3.638431 4.047226 4.051552 3.593589 34 H 3.193906 3.608865 4.993667 5.875493 5.632472 35 H 2.760411 4.038208 4.995284 5.051051 4.097990 36 H 7.295013 8.309027 9.596138 10.023514 9.207198 37 H 8.337200 9.144825 10.514365 11.160484 10.517376 38 H 10.054512 10.633262 12.018610 12.848780 12.383768 39 H 8.143526 8.179318 9.463118 10.596746 10.577008 40 H 5.888133 6.118060 7.457746 8.466630 8.308281 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736123 3.983706 4.921153 4.976787 4.043469 45 H 3.459558 4.486999 5.711449 6.133491 5.428804 46 H 3.321164 3.652281 4.735101 5.441107 5.223922 47 H 4.005067 4.724223 5.637666 5.959447 5.405795 48 H 2.663180 3.187433 3.925587 4.235471 3.849013 31 32 33 34 35 31 C 0.000000 32 H 6.483090 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432176 4.992601 4.943474 0.000000 35 H 2.826882 7.117658 4.779483 3.483021 0.000000 36 H 7.847481 8.722819 8.547667 5.226737 5.203740 37 H 9.140235 8.363621 9.278246 5.640304 6.814246 38 H 11.037462 9.107767 10.902370 7.027941 8.939606 39 H 9.436732 7.355981 9.471086 5.015983 8.079451 40 H 7.118470 6.432077 7.550285 2.749096 5.623586 41 H 3.368667 5.273184 4.193593 3.168541 4.519166 42 H 3.389583 7.994775 4.818573 6.929468 6.058255 43 H 2.135477 8.013887 4.107968 6.553552 4.569797 44 H 2.800639 5.152354 2.688987 3.638213 2.564080 45 H 4.101923 4.590906 3.792127 2.551072 3.022421 46 H 4.247329 7.394415 6.229622 2.649471 3.061933 47 H 4.426929 8.580168 6.823550 3.884173 2.514479 48 H 3.065669 7.872806 5.720518 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306850 0.000000 38 H 4.709205 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761553 4.298864 4.957516 2.473737 0.000000 41 H 8.207780 8.808585 10.093150 7.332180 5.429180 42 H 11.086559 12.243697 13.920563 11.572740 9.485717 43 H 9.717745 11.163473 13.134148 11.540348 9.228533 44 H 6.028967 7.106488 9.059783 8.294970 6.099181 45 H 4.822904 5.523288 7.340202 6.664985 4.587915 46 H 5.806159 6.871085 8.446829 6.371387 4.035792 47 H 5.371783 6.958752 8.857329 7.538841 5.152523 48 H 6.700823 8.106798 9.918421 8.081787 5.696706 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469429 5.976512 4.522257 0.000000 45 H 4.562977 7.192361 6.079093 1.773114 0.000000 46 H 3.491176 6.396890 6.059438 4.762528 4.399948 47 H 4.892511 6.874091 5.986090 4.910842 4.820448 48 H 3.549991 5.132952 4.547078 4.414826 4.733941 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9914672779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000033 0.000006 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3048 2476. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000143 -0.000000353 -0.000000344 2 9 -0.000000020 0.000000533 0.000000104 3 9 0.000000338 0.000001078 0.000000359 4 8 0.000000012 0.000000378 -0.000000119 5 7 -0.000000033 -0.000000034 0.000000579 6 7 -0.000000160 -0.000000029 0.000000576 7 7 -0.000000048 0.000000259 0.000000953 8 7 0.000000031 -0.000000305 -0.000000249 9 7 -0.000000313 -0.000001075 -0.000000475 10 6 -0.000000093 0.000000025 0.000000740 11 6 0.000000008 0.000000307 0.000000770 12 6 0.000000019 0.000000213 0.000000370 13 6 0.000000073 0.000000238 0.000000105 14 6 -0.000000017 0.000000110 -0.000000160 15 6 0.000000194 0.000000316 -0.000000340 16 6 -0.000000102 -0.000000124 -0.000000224 17 6 -0.000000155 -0.000000571 -0.000000452 18 6 -0.000000122 -0.000000358 -0.000000428 19 6 -0.000000501 -0.000000961 -0.000000643 20 6 -0.000000215 -0.000000605 -0.000000388 21 6 -0.000000288 -0.000000842 -0.000000403 22 6 -0.000000281 -0.000001015 -0.000000445 23 6 -0.000000242 -0.000000837 -0.000000423 24 6 -0.000000165 -0.000000611 -0.000000371 25 6 -0.000000126 -0.000000500 -0.000000414 26 6 0.000000356 0.000000415 0.000000283 27 6 0.000000213 0.000000634 0.000000247 28 6 0.000000392 0.000000892 0.000000210 29 6 0.000000329 0.000000979 0.000000445 30 6 0.000000269 0.000000839 0.000000337 31 6 0.000000250 0.000000616 0.000000091 32 1 -0.000000139 -0.000000039 0.000000866 33 1 0.000000018 0.000000364 0.000000779 34 1 0.000000106 -0.000000076 -0.000000049 35 1 0.000000097 0.000000071 -0.000000053 36 1 -0.000000217 -0.000000710 -0.000000503 37 1 -0.000000325 -0.000000936 -0.000000429 38 1 -0.000000418 -0.000001161 -0.000000499 39 1 -0.000000152 -0.000000481 -0.000000428 40 1 -0.000000056 -0.000000246 -0.000000379 41 1 0.000000256 0.000000548 0.000000192 42 1 0.000000427 0.000001172 0.000000440 43 1 0.000000316 0.000000874 0.000000391 44 1 0.000000016 0.000000015 0.000000459 45 1 -0.000000061 -0.000000092 0.000000253 46 1 0.000000207 0.000000305 -0.000000424 47 1 0.000000203 0.000000258 -0.000000572 48 1 0.000000260 0.000000522 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001172 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000628 RMS 0.000000082 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 1.05D-11 DEPred=-1.05D-11 R=-9.92D-01 Trust test=-9.92D-01 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-8.95465542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87116 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 -0.00000 0.00000 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0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.006240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963377 7.974683 6.690760 2 9 0 -2.005713 10.809893 2.800683 3 9 0 2.376885 9.376343 -0.045200 4 8 0 1.082199 8.429153 4.468244 5 7 0 1.113726 11.197460 5.094419 6 7 0 2.110733 10.925695 5.960571 7 7 0 2.709674 12.600563 4.564306 8 7 0 -0.487488 7.381426 6.489830 9 7 0 3.762032 4.214180 11.976207 10 6 0 3.041275 11.791805 5.602523 11 6 0 1.488460 12.192835 4.270745 12 6 0 -0.111224 10.433391 5.111899 13 6 0 -0.056030 9.193827 4.178894 14 6 0 -1.351090 8.339119 4.375555 15 6 0 -1.359643 7.114141 3.454088 16 6 0 -1.472876 7.892049 5.805471 17 6 0 -2.183149 7.278335 8.048179 18 6 0 -0.863341 7.033936 7.768627 19 6 0 2.979141 4.695381 11.264640 20 6 0 0.124098 6.441115 8.680365 21 6 0 -0.114190 6.366096 10.060062 22 6 0 0.815956 5.792541 10.910347 23 6 0 2.015212 5.286098 10.390443 24 6 0 2.268737 5.363324 9.014988 25 6 0 1.329043 5.936212 8.173047 26 6 0 0.063083 9.648904 2.729766 27 6 0 1.179770 9.297354 1.971193 28 6 0 1.290970 9.730392 0.659127 29 6 0 0.322977 10.513906 0.051135 30 6 0 -0.795756 10.871929 0.795769 31 6 0 -0.904813 10.438429 2.106543 32 1 0 3.992248 11.844976 6.115370 33 1 0 0.847743 12.585384 3.493335 34 1 0 0.913495 7.994709 5.326200 35 1 0 -2.211903 8.970714 4.138448 36 1 0 -2.733204 7.070668 8.954773 37 1 0 -1.027597 6.774988 10.479588 38 1 0 0.624868 5.741258 11.976801 39 1 0 3.197448 4.972053 8.613622 40 1 0 1.520217 5.990329 7.107173 41 1 0 1.956269 8.687223 2.415421 42 1 0 0.444790 10.833876 -0.977523 43 1 0 -1.585657 11.482760 0.372736 44 1 0 -0.939445 11.086308 4.831007 45 1 0 -0.257526 10.108585 6.143629 46 1 0 -0.475120 6.499510 3.636285 47 1 0 -2.250849 6.507580 3.634405 48 1 0 -1.360422 7.421575 2.405470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907977 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638190 4.240741 4.790048 0.000000 5 N 5.436668 3.891315 5.597117 2.838417 0.000000 6 N 5.915085 5.190706 6.208108 3.085067 1.348369 7 N 7.622603 5.343382 5.635059 4.478678 2.190152 8 N 2.553891 5.260152 7.408842 2.765584 4.367284 9 N 9.343900 12.687023 13.156017 9.017594 10.155724 10 C 7.197952 5.855471 6.178401 4.053639 2.080111 11 C 6.593036 4.035202 5.229657 3.790694 1.345227 12 C 4.083237 3.012070 5.822689 2.419819 1.443817 13 C 4.030937 2.883123 4.878048 1.401433 2.494205 14 C 2.844725 3.002246 5.875092 2.436718 3.842161 15 C 3.713293 3.808271 5.596804 2.953026 5.047943 16 C 1.735557 4.222142 7.159200 2.933439 4.256976 17 C 1.713547 6.327685 9.523567 4.980242 5.912158 18 C 2.541054 6.343763 8.777347 4.077288 5.328706 19 C 8.184603 11.570419 12.255064 7.983135 9.155787 20 C 3.980310 7.628433 9.477663 4.755230 6.038310 21 C 4.696554 8.719162 10.834361 6.079143 7.036155 22 C 6.070422 9.944964 11.632031 6.965867 7.945240 23 C 6.760362 10.211984 11.214435 6.769176 7.987788 24 C 6.292555 9.303420 9.909744 5.610709 7.123346 25 C 4.977691 7.983462 8.970622 4.472275 6.099594 26 C 5.258512 2.373360 3.623314 2.355568 3.015536 27 C 6.417900 3.622586 2.346308 2.645479 3.656406 28 C 7.587001 4.076727 1.341878 4.030656 4.674989 29 C 7.831500 3.615303 2.349865 4.943022 5.150460 30 C 6.916902 2.342546 3.606890 4.793844 4.714921 31 C 5.596675 1.353438 4.065411 3.682803 3.684837 32 H 7.980662 6.930662 6.830532 4.780089 3.122100 33 H 6.782826 3.431377 5.015720 4.275474 2.135545 34 H 4.110057 4.777580 5.736058 0.976366 3.217363 35 H 2.840966 2.283574 6.222895 3.354574 4.114862 36 H 2.448669 7.237671 10.603238 6.044148 6.836052 37 H 4.420603 8.729419 11.363481 6.582078 7.289963 38 H 6.768008 10.807968 12.681164 7.988264 8.796380 39 H 7.118212 9.743896 9.749168 5.797410 7.448649 40 H 4.920740 7.362489 7.959611 3.619898 5.597376 41 H 6.556612 4.511259 2.589683 2.246038 3.766723 42 H 8.865277 4.503374 2.593572 5.987100 6.119489 43 H 7.356775 2.554236 4.507039 5.763259 5.446315 44 H 4.151770 2.309881 6.139985 3.358440 2.072981 45 H 3.489201 3.837092 6.765937 2.724384 2.041279 46 H 4.206825 4.649768 5.473886 2.615516 5.169267 47 H 3.464303 4.389201 6.571546 3.936615 5.953736 48 H 4.608590 3.471785 4.877947 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416297 0.000000 9 N 9.162920 11.241670 7.628250 0.000000 10 C 1.320702 1.357182 5.717597 9.927927 0.000000 11 C 2.201903 1.320524 5.654942 11.322641 2.084632 12 C 2.428929 3.599160 3.369683 10.039892 3.467599 13 C 3.296756 4.404941 2.968396 10.008625 4.285966 14 C 4.602920 5.889426 2.476519 10.046345 5.720084 15 C 5.731833 6.920458 3.169831 10.357019 6.772325 16 C 4.697799 6.419059 1.303868 8.888698 5.968822 17 C 6.008224 8.025160 2.305287 7.756522 7.324428 18 C 5.221108 7.349928 1.377438 6.859215 6.524979 19 C 8.228250 10.366243 6.483145 1.162239 9.078693 20 C 5.608516 7.846397 2.461029 5.390397 6.827365 21 C 6.522734 8.777592 3.730524 4.829850 7.698372 22 C 7.247483 9.497767 4.874884 3.508082 8.313616 23 C 7.172026 9.376969 5.086127 2.591339 8.142555 24 C 6.347787 8.507680 4.248051 3.509883 7.318954 25 C 5.513713 7.703423 2.867341 4.832066 6.620219 26 C 4.032513 4.368325 4.425231 11.345269 4.659869 27 C 4.408324 4.469455 5.183494 11.515513 4.782681 28 C 5.496005 5.049854 6.532813 12.830084 5.634728 29 C 6.187654 5.515357 7.205975 13.918369 6.311899 30 C 5.926697 5.429372 6.685878 13.787721 6.218831 31 C 4.917771 4.876467 5.360282 12.567059 5.442895 32 H 2.099795 2.149816 6.334945 9.624524 1.081753 33 H 3.230629 2.148021 6.151667 12.269037 3.144841 34 H 3.229006 5.002062 1.921693 8.162669 4.361391 35 H 5.082053 6.130178 3.320910 10.942714 6.139865 36 H 6.876787 8.915204 3.348993 7.712112 8.177488 37 H 6.891952 9.104673 4.071567 5.633663 8.093820 38 H 8.079679 10.312205 5.833896 3.489092 9.114799 39 H 6.607986 8.650378 4.888181 3.492866 7.456548 40 H 5.101102 7.181655 2.519354 5.646940 6.183422 41 H 4.195557 4.527643 4.927257 10.708760 4.579660 42 H 7.135891 6.242015 8.279487 14.920576 7.138373 43 H 6.722909 6.104801 7.446190 14.699339 6.989612 44 H 3.256577 3.959818 4.084374 10.971961 4.115713 45 H 2.511937 4.184314 2.758647 9.215195 3.742741 46 H 5.628503 6.944565 2.986745 9.629668 6.651279 47 H 6.629795 7.911759 3.467925 10.535658 7.733246 48 H 6.080009 6.931679 4.176795 11.319273 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374602 1.552438 0.000000 14 C 4.788022 2.542725 1.564092 0.000000 15 C 5.879775 3.914628 2.559266 1.532888 0.000000 16 C 5.442578 2.965394 2.519490 1.503118 2.479308 17 C 7.204306 4.782153 4.813014 3.912256 4.670203 18 C 6.661860 4.379518 4.266504 3.668016 4.343730 19 C 10.360913 8.962775 8.925025 8.915561 9.256359 20 C 7.374857 5.359813 5.279499 4.930516 5.474342 21 C 8.368726 6.405250 6.525917 6.142994 6.763847 22 C 9.246640 7.484595 7.592205 7.340617 7.878811 23 C 9.242900 7.673291 7.625204 7.538688 7.927447 24 C 8.352179 6.826705 6.592807 6.594152 6.866885 25 C 7.375548 5.627576 5.337016 5.232401 5.557438 26 C 3.298166 2.514033 1.523567 2.534570 2.995633 27 C 3.710396 3.580682 2.532166 3.620004 3.662515 28 C 4.375662 4.720968 3.806714 4.767385 4.656428 29 C 4.688524 5.079995 4.350247 5.121797 5.096048 30 C 4.363243 4.392024 3.848215 4.420225 4.637413 31 C 3.672801 3.108371 2.562051 3.123248 3.615749 32 H 3.129313 4.453988 5.212205 6.623387 7.622726 33 H 1.081194 2.858399 3.576235 4.862505 5.899881 34 H 4.366787 2.653892 1.922023 2.480059 3.073656 35 H 4.908386 2.738592 2.167765 1.093678 2.154428 36 H 8.123987 5.740241 5.872315 4.948580 5.669753 37 H 8.615877 6.560163 6.818612 6.309546 7.041515 38 H 10.087217 8.347744 8.555186 8.272378 8.857750 39 H 8.597727 7.282553 6.933635 7.070186 7.209466 40 H 6.820367 5.136489 4.617550 4.606838 4.785559 41 H 3.993794 3.820292 2.723203 3.860302 3.814275 42 H 5.520900 6.127854 5.434079 6.172879 6.060658 43 H 5.014865 5.072947 4.697426 5.095101 5.350761 44 H 2.726355 1.091399 2.187958 2.814949 4.224996 45 H 3.301554 1.091499 2.176595 2.730015 4.173127 46 H 6.055752 4.217260 2.780181 2.167488 1.092404 47 H 6.834434 4.708819 3.511356 2.171037 1.093014 48 H 5.861766 4.237487 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608065 5.696984 0.000000 20 C 3.594516 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322950 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860787 6.241047 5.752081 10.290037 6.760419 27 C 4.869610 7.232940 6.550390 10.525401 7.367872 28 C 6.123986 8.525267 7.902969 11.860783 8.747639 29 C 6.573554 8.983445 8.548521 12.909420 9.544149 30 C 5.868159 8.211956 7.959617 12.727799 9.090935 31 C 4.526457 6.850063 6.606927 11.486446 7.762236 32 H 6.751981 7.919942 7.032504 8.868939 7.123447 33 H 5.723517 7.622183 7.212802 11.277775 8.073475 34 H 2.436187 4.184682 3.169492 7.100531 3.779845 35 H 2.118643 4.260395 4.329887 9.798369 5.699542 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826330 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631995 2.674342 3.407062 40 H 3.777508 4.032291 2.684770 4.592372 2.151113 41 H 4.887104 7.130758 6.272191 9.761647 6.902998 42 H 7.638115 10.050434 9.625273 13.927477 10.614800 43 H 6.513105 8.771921 8.661003 13.621287 9.867023 44 H 3.381926 5.137865 5.005709 9.878811 6.125888 45 H 2.550384 3.917352 3.530028 8.124257 4.475601 46 H 2.764064 4.794657 4.184803 8.566131 5.079883 47 H 2.689893 4.481077 4.392496 9.426418 5.577320 48 H 3.434239 5.704170 5.400074 10.234688 6.522224 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033773 9.075256 9.029444 7.920551 6.709400 27 C 8.700369 9.608567 9.363328 8.141099 7.055675 28 C 10.083182 10.991808 10.722630 9.478804 8.417615 29 C 10.843158 11.851448 11.708754 10.519750 9.377254 30 C 10.324447 11.432519 11.452546 10.358156 9.126900 31 C 8.970365 10.102093 10.183126 9.140827 7.877978 32 H 7.901997 8.349408 8.074887 7.306852 6.800014 33 H 9.095426 10.057625 10.110028 9.201415 8.145112 34 H 5.110575 6.003479 5.847813 4.729485 3.537602 35 H 6.800732 8.070151 8.398353 7.541223 6.166400 36 H 2.928707 4.249049 5.271934 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253180 9.046728 8.670185 7.395961 6.411843 42 H 11.920646 12.917983 12.746557 11.537070 10.416426 43 H 11.053948 12.214237 12.317440 11.269089 10.005224 44 H 7.092565 8.250078 8.560361 7.781432 6.545133 45 H 5.418969 6.519372 6.815949 6.094605 4.903513 46 H 6.435292 7.421500 7.300190 6.144113 4.914724 47 H 6.773065 7.928172 8.083028 7.119456 5.808731 48 H 7.826871 8.928791 8.928324 7.816196 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395915 2.380306 2.723563 2.395385 1.384899 32 H 5.632351 5.619129 6.445072 7.211812 7.222877 33 H 3.133950 3.638447 4.047242 4.051560 3.593588 34 H 3.193905 3.608858 4.993661 5.875489 5.632471 35 H 2.760415 4.038210 4.995289 5.051058 4.097999 36 H 7.295014 8.309025 9.596137 10.023517 9.207206 37 H 8.337189 9.144812 10.514353 11.160474 10.517368 38 H 10.054500 10.633247 12.018595 12.848767 12.383757 39 H 8.143521 8.179310 9.463109 10.596739 10.577004 40 H 5.888133 6.118056 7.457743 8.466629 8.308283 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736129 3.983712 4.921163 4.976799 4.043482 45 H 3.459560 4.486996 5.711447 6.133494 5.428811 46 H 3.321163 3.652277 4.735097 5.441106 5.223924 47 H 4.005068 4.724221 5.637666 5.959451 5.405802 48 H 2.663181 3.187432 3.925587 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483076 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432178 4.992600 4.943482 0.000000 35 H 2.826890 7.117661 4.779482 3.483024 0.000000 36 H 7.847488 8.722840 8.547666 5.226740 5.203740 37 H 9.140227 8.363613 9.278219 5.640299 6.814239 38 H 11.037451 9.107744 10.902337 7.027933 8.939599 39 H 9.436730 7.355952 9.471075 5.015977 8.079452 40 H 7.118473 6.432068 7.550285 2.749094 5.623588 41 H 3.368667 5.273162 4.193613 3.168531 4.519165 42 H 3.389583 7.994743 4.818581 6.929464 6.058263 43 H 2.135477 8.013867 4.107962 6.553553 4.569808 44 H 2.800651 5.152355 2.688984 3.638212 2.564084 45 H 4.101931 4.590907 3.792125 2.551069 3.022431 46 H 4.247332 7.394406 6.229628 2.649469 3.061933 47 H 4.426934 8.580165 6.823553 3.884173 2.514479 48 H 3.065672 7.872796 5.720522 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306856 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761549 4.298864 4.957516 2.473737 0.000000 41 H 8.207773 8.808570 10.093133 7.332169 5.429173 42 H 11.086563 12.243687 13.920549 11.572733 9.485715 43 H 9.717756 11.163467 13.134138 11.540346 9.228537 44 H 6.028963 7.106456 9.059747 8.294948 6.099170 45 H 4.822909 5.523262 7.340168 6.664958 4.587899 46 H 5.806159 6.871093 8.446842 6.371402 4.035803 47 H 5.371783 6.958763 8.857346 7.538858 5.152534 48 H 6.700823 8.106801 9.918428 8.081799 5.696715 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976524 4.522271 0.000000 45 H 4.562970 7.192364 6.079102 1.773114 0.000000 46 H 3.491168 6.396889 6.059441 4.762528 4.399948 47 H 4.892506 6.874095 5.986099 4.910844 4.820454 48 H 3.549987 5.132955 4.547083 4.414830 4.733945 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307191 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9919827438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000029 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 947. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3139 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2451 1407. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 0.000000044 -0.000000278 -0.000000374 2 9 0.000000356 0.000000278 0.000000366 3 9 0.000000480 0.000001037 0.000000237 4 8 0.000000135 0.000000031 0.000000229 5 7 -0.000000056 0.000000215 0.000000497 6 7 -0.000000062 -0.000000035 0.000000577 7 7 -0.000000044 0.000000208 0.000000900 8 7 -0.000000129 -0.000000083 -0.000000374 9 7 -0.000000428 -0.000001117 -0.000000563 10 6 -0.000000093 0.000000068 0.000000865 11 6 -0.000000048 0.000000186 0.000000745 12 6 -0.000000101 -0.000000117 0.000000240 13 6 0.000000096 0.000000193 0.000000033 14 6 0.000000193 0.000000207 -0.000000138 15 6 0.000000198 0.000000322 -0.000000434 16 6 0.000000045 -0.000000098 -0.000000302 17 6 -0.000000230 -0.000000515 -0.000000389 18 6 -0.000000146 -0.000000563 -0.000000248 19 6 -0.000000272 -0.000000931 -0.000000445 20 6 -0.000000135 -0.000000591 -0.000000384 21 6 -0.000000279 -0.000000875 -0.000000405 22 6 -0.000000314 -0.000000977 -0.000000504 23 6 -0.000000307 -0.000000879 -0.000000475 24 6 -0.000000204 -0.000000587 -0.000000395 25 6 -0.000000101 -0.000000453 -0.000000374 26 6 -0.000000005 0.000000579 0.000000038 27 6 0.000000228 0.000000702 0.000000203 28 6 0.000000299 0.000000874 0.000000434 29 6 0.000000398 0.000001006 0.000000222 30 6 0.000000260 0.000000815 0.000000376 31 6 0.000000141 0.000000498 0.000000521 32 1 -0.000000150 0.000000006 0.000000898 33 1 0.000000059 0.000000377 0.000000787 34 1 -0.000000047 0.000000157 -0.000000060 35 1 0.000000089 0.000000263 -0.000000175 36 1 -0.000000235 -0.000000739 -0.000000479 37 1 -0.000000349 -0.000000961 -0.000000420 38 1 -0.000000422 -0.000001189 -0.000000491 39 1 -0.000000148 -0.000000499 -0.000000433 40 1 -0.000000057 -0.000000285 -0.000000378 41 1 0.000000187 0.000000664 0.000000094 42 1 0.000000427 0.000001186 0.000000394 43 1 0.000000284 0.000000879 0.000000385 44 1 -0.000000070 0.000000139 0.000000285 45 1 -0.000000125 -0.000000188 0.000000226 46 1 0.000000177 0.000000315 -0.000000442 47 1 0.000000192 0.000000259 -0.000000559 48 1 0.000000268 0.000000492 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001189 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000740 RMS 0.000000094 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -1.09D-11 DEPred=-1.01D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.09219541D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06245 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.131215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963365 7.974708 6.690767 2 9 0 -2.005714 10.809880 2.800684 3 9 0 2.376880 9.376344 -0.045210 4 8 0 1.082208 8.429163 4.468250 5 7 0 1.113723 11.197472 5.094414 6 7 0 2.110720 10.925718 5.960581 7 7 0 2.709674 12.600572 4.564305 8 7 0 -0.487481 7.381431 6.489834 9 7 0 3.762016 4.214139 11.976203 10 6 0 3.041264 11.791827 5.602535 11 6 0 1.488464 12.192839 4.270734 12 6 0 -0.111226 10.433401 5.111889 13 6 0 -0.056024 9.193831 4.178892 14 6 0 -1.351081 8.339121 4.375557 15 6 0 -1.359631 7.114139 3.454096 16 6 0 -1.472866 7.892059 5.805476 17 6 0 -2.183140 7.278356 8.048186 18 6 0 -0.863335 7.033946 7.768632 19 6 0 2.979131 4.695350 11.264638 20 6 0 0.124101 6.441116 8.680369 21 6 0 -0.114190 6.366088 10.060065 22 6 0 0.815951 5.792523 10.910348 23 6 0 2.015206 5.286078 10.390443 24 6 0 2.268734 5.363313 9.014989 25 6 0 1.329045 5.936210 8.173050 26 6 0 0.063086 9.648902 2.729762 27 6 0 1.179773 9.297356 1.971187 28 6 0 1.290966 9.730389 0.659119 29 6 0 0.322966 10.513895 0.051127 30 6 0 -0.795766 10.871915 0.795764 31 6 0 -0.904816 10.438419 2.106540 32 1 0 3.992231 11.845007 6.115393 33 1 0 0.847756 12.585378 3.493311 34 1 0 0.913502 7.994724 5.326207 35 1 0 -2.211895 8.970714 4.138446 36 1 0 -2.733196 7.070695 8.954781 37 1 0 -1.027597 6.774980 10.479592 38 1 0 0.624861 5.741233 11.976801 39 1 0 3.197444 4.972040 8.613622 40 1 0 1.520221 5.990333 7.107177 41 1 0 1.956277 8.687231 2.415414 42 1 0 0.444774 10.833862 -0.977532 43 1 0 -1.585672 11.482740 0.372732 44 1 0 -0.939446 11.086315 4.830986 45 1 0 -0.257536 10.108601 6.143619 46 1 0 -0.475108 6.499510 3.636297 47 1 0 -2.250837 6.507578 3.634416 48 1 0 -1.360411 7.421567 2.405477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907957 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638186 4.240737 4.790057 0.000000 5 N 5.436653 3.891313 5.597126 2.838416 0.000000 6 N 5.915064 5.190703 6.208134 3.085073 1.348369 7 N 7.622587 5.343391 5.635071 4.478674 2.190152 8 N 2.553890 5.260145 7.408849 2.765586 4.367289 9 N 9.343900 12.687028 13.156039 9.017604 10.155758 10 C 7.197932 5.855475 6.178430 4.053642 2.080111 11 C 6.593025 4.035208 5.229656 3.790687 1.345227 12 C 4.083225 3.012058 5.822690 2.419819 1.443817 13 C 4.030932 2.883117 4.878050 1.401433 2.494206 14 C 2.844724 3.002235 5.875092 2.436718 3.842158 15 C 3.713298 3.808264 5.596806 2.953028 5.047944 16 C 1.735557 4.222130 7.159202 2.933438 4.256971 17 C 1.713547 6.327671 9.523571 4.980241 5.912152 18 C 2.541054 6.343755 8.777355 4.077290 5.328710 19 C 8.184604 11.570423 12.255084 7.983143 9.155818 20 C 3.980310 7.628428 9.477674 4.755234 6.038323 21 C 4.696555 8.719161 10.834374 6.079149 7.036173 22 C 6.070422 9.944965 11.632048 6.965874 7.945264 23 C 6.760363 10.211985 11.214453 6.769184 7.987814 24 C 6.292556 9.303418 9.909759 5.610715 7.123368 25 C 4.977692 7.983457 8.970634 4.472280 6.099609 26 C 5.258507 2.373359 3.623314 2.355571 3.015541 27 C 6.417899 3.622585 2.346308 2.645487 3.656413 28 C 7.586997 4.076726 1.341879 4.030663 4.674996 29 C 7.831492 3.615304 2.349865 4.943028 5.150467 30 C 6.916889 2.342547 3.606890 4.793847 4.714926 31 C 5.596663 1.353438 4.065411 3.682804 3.684841 32 H 7.980638 6.930666 6.830570 4.780094 3.122100 33 H 6.782820 3.431388 5.015701 4.275464 2.135545 34 H 4.110052 4.777572 5.736067 0.976365 3.217361 35 H 2.840964 2.283560 6.222891 3.354573 4.114858 36 H 2.448669 7.237655 10.603242 6.044147 6.836045 37 H 4.420604 8.729419 11.363495 6.582084 7.289981 38 H 6.768008 10.807971 12.681181 7.988271 8.796407 39 H 7.118212 9.743894 9.749184 5.797416 7.448672 40 H 4.920740 7.362481 7.959621 3.619901 5.597387 41 H 6.556616 4.511257 2.589683 2.246047 3.766729 42 H 8.865269 4.503375 2.593573 5.987106 6.119497 43 H 7.356759 2.554237 4.507039 5.763261 5.446319 44 H 4.151763 2.309864 6.139976 3.358440 2.072981 45 H 3.489181 3.837074 6.765941 2.724387 2.041279 46 H 4.206830 4.649762 5.473893 2.615519 5.169268 47 H 3.464310 4.389191 6.571547 3.936617 5.953735 48 H 4.608594 3.471781 4.877947 3.352114 5.254444 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162958 11.241705 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927965 0.000000 11 C 2.201903 1.320524 5.654945 11.322674 2.084633 12 C 2.428929 3.599160 3.369691 10.039922 3.467600 13 C 3.296760 4.404941 2.968401 10.008638 4.285969 14 C 4.602918 5.889424 2.476519 10.046346 5.720083 15 C 5.731836 6.920460 3.169826 10.357007 6.772329 16 C 4.697791 6.419053 1.303868 8.888699 5.968815 17 C 6.008210 8.025151 2.305287 7.756522 7.324413 18 C 5.221106 7.349928 1.377439 6.859216 6.524976 19 C 8.228284 10.366273 6.483146 1.162239 9.078726 20 C 5.608526 7.846405 2.461030 5.390397 6.827372 21 C 6.522747 8.777607 3.730525 4.829850 7.698384 22 C 7.247504 9.497789 4.874886 3.508083 8.313636 23 C 7.172053 9.376993 5.086128 2.591339 8.142581 24 C 6.347813 8.507699 4.248050 3.509883 7.318978 25 C 5.513731 7.703434 2.867340 4.832066 6.620233 26 C 4.032525 4.368333 4.425233 11.345282 4.659882 27 C 4.408343 4.469462 5.183500 11.515530 4.782701 28 C 5.496026 5.049867 6.532818 12.830102 5.634752 29 C 6.187673 5.515375 7.205977 13.918385 6.311924 30 C 5.926710 5.429389 6.685877 13.787733 6.218849 31 C 4.917779 4.876479 5.360281 12.567070 5.442907 32 H 2.099795 2.149816 6.334945 9.624565 1.081753 33 H 3.230629 2.148021 6.151672 12.269068 3.144841 34 H 3.229008 5.002056 1.921694 8.162678 4.361390 35 H 5.082048 6.130176 3.320911 10.942717 6.139863 36 H 6.876770 8.915193 3.348994 7.712113 8.177471 37 H 6.891961 9.104688 4.071569 5.633662 8.093829 38 H 8.079701 10.312230 5.833898 3.489092 9.114821 39 H 6.608016 8.650398 4.888180 3.492866 7.456576 40 H 5.101117 7.181661 2.519352 5.646940 6.183433 41 H 4.195579 4.527646 4.927267 10.708779 4.579678 42 H 7.135911 6.242035 8.279489 14.920593 7.138400 43 H 6.722919 6.104820 7.446187 14.699350 6.989629 44 H 3.256576 3.959819 4.084387 10.971996 4.115712 45 H 2.511936 4.184315 2.758658 9.215233 3.742740 46 H 5.628510 6.944566 2.986740 9.629652 6.651285 47 H 6.629795 7.911760 3.467918 10.535638 7.733247 48 H 6.080016 6.931683 4.176792 11.319261 6.978187 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542722 1.564091 0.000000 15 C 5.879774 3.914626 2.559267 1.532888 0.000000 16 C 5.442574 2.965392 2.519490 1.503118 2.479308 17 C 7.204302 4.782152 4.813014 3.912257 4.670203 18 C 6.661864 4.379526 4.266508 3.668016 4.343727 19 C 10.360942 8.962804 8.925037 8.915562 9.256347 20 C 7.374868 5.359829 5.279506 4.930517 5.474335 21 C 8.368745 6.405271 6.525926 6.142996 6.763840 22 C 9.246664 7.484620 7.592216 7.340619 7.878802 23 C 9.242924 7.673316 7.625214 7.538688 7.927436 24 C 8.352198 6.826727 6.592815 6.594152 6.866874 25 C 7.375560 5.627593 5.337022 5.232400 5.557429 26 C 3.298168 2.514031 1.523566 2.534568 2.995632 27 C 3.710394 3.580682 2.532168 3.620004 3.662517 28 C 4.375663 4.720967 3.806715 4.767384 4.656429 29 C 4.688530 5.079991 4.350246 5.121793 5.096045 30 C 4.363251 4.392019 3.848213 4.420219 4.637408 31 C 3.672807 3.108365 2.562048 3.123242 3.615744 32 H 3.129314 4.453988 5.212210 6.623386 7.622732 33 H 1.081193 2.858399 3.576231 4.862503 5.899878 34 H 4.366780 2.653892 1.922022 2.480057 3.073657 35 H 4.908385 2.738586 2.167763 1.093678 2.154428 36 H 8.123981 5.740239 5.872315 4.948580 5.669753 37 H 8.615897 6.560184 6.818623 6.309550 7.041510 38 H 10.087244 8.347771 8.555199 8.272381 8.857741 39 H 8.597745 7.282574 6.933642 7.070185 7.209454 40 H 6.820373 5.136501 4.617553 4.606835 4.785550 41 H 3.993788 3.820295 2.723206 3.860305 3.814280 42 H 5.520906 6.127851 5.434079 6.172875 6.060656 43 H 5.014875 5.072940 4.697423 5.095094 5.350755 44 H 2.726357 1.091399 2.187957 2.814948 4.224994 45 H 3.301555 1.091499 2.176594 2.730008 4.173123 46 H 6.055751 4.217260 2.780182 2.167488 1.092404 47 H 6.834432 4.708816 3.511356 2.171037 1.093014 48 H 5.861766 4.237484 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719759 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451888 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860785 6.241046 5.752084 10.290049 6.760424 27 C 4.869612 7.232943 6.550396 10.525416 7.367881 28 C 6.123987 8.525268 7.902974 11.860799 8.747648 29 C 6.573550 8.983442 8.548523 12.909435 9.544155 30 C 5.868153 8.211949 7.959615 12.727809 9.090937 31 C 4.526450 6.850056 6.606924 11.486455 7.762237 32 H 6.751972 7.919924 7.032498 8.868973 7.123452 33 H 5.723516 7.622185 7.212808 11.277802 8.073488 34 H 2.436184 4.184680 3.169493 7.100539 3.779849 35 H 2.118643 4.260395 4.329889 9.798372 5.699544 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826333 2.738686 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881283 4.631996 2.674342 3.407062 40 H 3.777507 4.032293 2.684770 4.592372 2.151113 41 H 4.887109 7.130766 6.272201 9.761665 6.903011 42 H 7.638111 10.050430 9.625274 13.927492 10.614806 43 H 6.513096 8.771910 8.660998 13.621296 9.867023 44 H 3.381929 5.137870 5.005723 9.878844 6.125909 45 H 2.550378 3.917347 3.530037 8.124292 4.475622 46 H 2.764064 4.794658 4.184798 8.566117 5.079874 47 H 2.689893 4.481076 4.392490 9.426400 5.577310 48 H 3.434239 5.704170 5.400071 10.234677 6.522218 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033781 9.075266 9.029454 7.920558 6.709405 27 C 8.700381 9.608581 9.363342 8.141111 7.055684 28 C 10.083193 10.991821 10.722644 9.478816 8.417624 29 C 10.843166 11.851458 11.708766 10.519759 9.377260 30 C 10.324452 11.432527 11.452555 10.358162 9.126902 31 C 8.970370 10.102100 10.183133 9.140831 7.877979 32 H 7.902005 8.349425 8.074913 7.306877 6.800028 33 H 9.095448 10.057650 10.110052 9.201431 8.145122 34 H 5.110580 6.003486 5.847821 4.729492 3.537608 35 H 6.800736 8.070155 8.398356 7.541224 6.166400 36 H 2.928705 4.249048 5.271935 5.285649 4.289517 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253195 9.046744 8.670202 7.395975 6.411856 42 H 11.920655 12.917994 12.746569 11.537081 10.416433 43 H 11.053950 12.214243 12.317446 11.269093 10.005225 44 H 7.092593 8.250109 8.560391 7.781456 6.545152 45 H 5.418994 6.519402 6.815981 6.094634 4.903536 46 H 6.435283 7.421488 7.300176 6.144099 4.914713 47 H 6.773053 7.928157 8.083012 7.119440 5.808718 48 H 7.826866 8.928783 8.928314 7.816186 6.534857 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632367 5.619154 6.445104 7.211843 7.222900 33 H 3.133944 3.638432 4.047226 4.051552 3.593589 34 H 3.193906 3.608865 4.993668 5.875493 5.632472 35 H 2.760411 4.038207 4.995283 5.051050 4.097989 36 H 7.295013 8.309027 9.596138 10.023513 9.207197 37 H 8.337199 9.144825 10.514365 11.160483 10.517374 38 H 10.054511 10.633262 12.018610 12.848780 12.383766 39 H 8.143528 8.179321 9.463121 10.596749 10.577010 40 H 5.888135 6.118063 7.457749 8.466633 8.308283 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736122 3.983706 4.921153 4.976786 4.043467 45 H 3.459558 4.487000 5.711449 6.133490 5.428803 46 H 3.321164 3.652282 4.735101 5.441108 5.223923 47 H 4.005066 4.724223 5.637666 5.959447 5.405795 48 H 2.663180 3.187433 3.925586 4.235471 3.849013 31 32 33 34 35 31 C 0.000000 32 H 6.483090 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432175 4.992601 4.943474 0.000000 35 H 2.826881 7.117658 4.779483 3.483021 0.000000 36 H 7.847480 8.722818 8.547667 5.226738 5.203740 37 H 9.140233 8.363616 9.278243 5.640303 6.814245 38 H 11.037460 9.107763 10.902367 7.027940 8.939605 39 H 9.436734 7.355984 9.471089 5.015985 8.079451 40 H 7.118472 6.432081 7.550288 2.749099 5.623586 41 H 3.368667 5.273186 4.193593 3.168542 4.519166 42 H 3.389583 7.994777 4.818573 6.929469 6.058254 43 H 2.135477 8.013888 4.107968 6.553552 4.569796 44 H 2.800638 5.152354 2.688987 3.638213 2.564080 45 H 4.101921 4.590906 3.792127 2.551072 3.022420 46 H 4.247330 7.394415 6.229623 2.649472 3.061933 47 H 4.426928 8.580168 6.823551 3.884173 2.514479 48 H 3.065669 7.872806 5.720518 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306851 0.000000 38 H 4.709205 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761552 4.298864 4.957516 2.473737 0.000000 41 H 8.207781 8.808585 10.093151 7.332184 5.429184 42 H 11.086558 12.243696 13.920562 11.572743 9.485720 43 H 9.717743 11.163471 13.134146 11.540350 9.228535 44 H 6.028967 7.106486 9.059781 8.294971 6.099184 45 H 4.822903 5.523285 7.340200 6.664987 4.587918 46 H 5.806160 6.871086 8.446830 6.371387 4.035791 47 H 5.371783 6.958753 8.857331 7.538841 5.152522 48 H 6.700823 8.106798 9.918421 8.081787 5.696706 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469429 5.976511 4.522255 0.000000 45 H 4.562978 7.192360 6.079091 1.773114 0.000000 46 H 3.491176 6.396890 6.059438 4.762528 4.399948 47 H 4.892511 6.874091 5.986090 4.910842 4.820448 48 H 3.549990 5.132952 4.547078 4.414825 4.733940 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307194 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9914996216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000028 0.000005 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3010 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2436 618. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000236 -0.000000362 -0.000000330 2 9 -0.000000041 0.000000553 0.000000053 3 9 0.000000316 0.000001081 0.000000380 4 8 0.000000013 0.000000387 -0.000000174 5 7 -0.000000053 -0.000000036 0.000000602 6 7 -0.000000126 -0.000000067 0.000000578 7 7 -0.000000038 0.000000247 0.000000960 8 7 0.000000070 -0.000000363 -0.000000111 9 7 -0.000000311 -0.000001066 -0.000000476 10 6 -0.000000122 0.000000041 0.000000717 11 6 0.000000032 0.000000336 0.000000757 12 6 0.000000007 0.000000231 0.000000379 13 6 0.000000098 0.000000270 0.000000176 14 6 -0.000000019 0.000000068 -0.000000198 15 6 0.000000194 0.000000298 -0.000000337 16 6 -0.000000089 -0.000000116 -0.000000171 17 6 -0.000000063 -0.000000571 -0.000000450 18 6 -0.000000107 -0.000000346 -0.000000501 19 6 -0.000000377 -0.000001055 -0.000000528 20 6 -0.000000244 -0.000000598 -0.000000414 21 6 -0.000000316 -0.000000811 -0.000000480 22 6 -0.000000405 -0.000000962 -0.000000400 23 6 -0.000000247 -0.000000822 -0.000000437 24 6 -0.000000155 -0.000000591 -0.000000512 25 6 -0.000000200 -0.000000467 -0.000000427 26 6 0.000000401 0.000000380 0.000000317 27 6 0.000000271 0.000000608 0.000000203 28 6 0.000000351 0.000000929 0.000000166 29 6 0.000000309 0.000000962 0.000000506 30 6 0.000000325 0.000000819 0.000000309 31 6 0.000000163 0.000000703 0.000000019 32 1 -0.000000143 -0.000000046 0.000000861 33 1 0.000000005 0.000000372 0.000000777 34 1 0.000000093 -0.000000080 -0.000000048 35 1 0.000000079 0.000000074 -0.000000048 36 1 -0.000000215 -0.000000709 -0.000000529 37 1 -0.000000308 -0.000000949 -0.000000428 38 1 -0.000000412 -0.000001166 -0.000000469 39 1 -0.000000122 -0.000000493 -0.000000426 40 1 -0.000000052 -0.000000253 -0.000000353 41 1 0.000000269 0.000000530 0.000000215 42 1 0.000000425 0.000001168 0.000000466 43 1 0.000000331 0.000000869 0.000000398 44 1 0.000000043 0.000000003 0.000000475 45 1 -0.000000062 -0.000000099 0.000000274 46 1 0.000000214 0.000000309 -0.000000417 47 1 0.000000196 0.000000258 -0.000000569 48 1 0.000000258 0.000000530 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001168 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000810 RMS 0.000000107 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= 1.05D-11 DEPred=-1.13D-11 R=-9.25D-01 Trust test=-9.25D-01 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.46659778D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 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-0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.730185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963380 7.974674 6.690756 2 9 0 -2.005711 10.809897 2.800686 3 9 0 2.376883 9.376345 -0.045200 4 8 0 1.082198 8.429148 4.468242 5 7 0 1.113728 11.197455 5.094420 6 7 0 2.110739 10.925686 5.960566 7 7 0 2.709674 12.600560 4.564306 8 7 0 -0.487489 7.381424 6.489828 9 7 0 3.762035 4.214195 11.976212 10 6 0 3.041280 11.791797 5.602518 11 6 0 1.488458 12.192834 4.270749 12 6 0 -0.111222 10.433387 5.111902 13 6 0 -0.056030 9.193824 4.178894 14 6 0 -1.351091 8.339117 4.375553 15 6 0 -1.359644 7.114141 3.454084 16 6 0 -1.472877 7.892045 5.805469 17 6 0 -2.183152 7.278327 8.048175 18 6 0 -0.863343 7.033932 7.768624 19 6 0 2.979143 4.695392 11.264644 20 6 0 0.124097 6.441114 8.680364 21 6 0 -0.114190 6.366100 10.060062 22 6 0 0.815956 5.792548 10.910348 23 6 0 2.015212 5.286104 10.390445 24 6 0 2.268737 5.363327 9.014990 25 6 0 1.329042 5.936210 8.173047 26 6 0 0.063083 9.648905 2.729767 27 6 0 1.179769 9.297354 1.971193 28 6 0 1.290969 9.730395 0.659127 29 6 0 0.322978 10.513912 0.051138 30 6 0 -0.795754 10.871935 0.795773 31 6 0 -0.904812 10.438433 2.106546 32 1 0 3.992255 11.844965 6.115360 33 1 0 0.847738 12.585387 3.493344 34 1 0 0.913495 7.994704 5.326197 35 1 0 -2.211904 8.970713 4.138448 36 1 0 -2.733207 7.070657 8.954768 37 1 0 -1.027598 6.774994 10.479586 38 1 0 0.624869 5.741269 11.976802 39 1 0 3.197448 4.972055 8.613624 40 1 0 1.520216 5.990325 7.107173 41 1 0 1.956267 8.687221 2.415419 42 1 0 0.444791 10.833884 -0.977519 43 1 0 -1.585654 11.482769 0.372741 44 1 0 -0.939443 11.086305 4.831014 45 1 0 -0.257521 10.108578 6.143631 46 1 0 -0.475122 6.499509 3.636281 47 1 0 -2.250851 6.507580 3.634400 48 1 0 -1.360424 7.421577 2.405467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907980 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638192 4.240742 4.790047 0.000000 5 N 5.436673 3.891313 5.597116 2.838418 0.000000 6 N 5.915094 5.190704 6.208101 3.085065 1.348369 7 N 7.622608 5.343377 5.635057 4.478681 2.190152 8 N 2.553891 5.260152 7.408842 2.765584 4.367282 9 N 9.343900 12.687020 13.156018 9.017593 10.155714 10 C 7.197960 5.855468 6.178394 4.053639 2.080111 11 C 6.593040 4.035198 5.229659 3.790697 1.345227 12 C 4.083241 3.012071 5.822689 2.419818 1.443817 13 C 4.030938 2.883124 4.878048 1.401433 2.494205 14 C 2.844725 3.002247 5.875091 2.436718 3.842161 15 C 3.713291 3.808274 5.596803 2.953025 5.047943 16 C 1.735557 4.222144 7.159199 2.933440 4.256977 17 C 1.713547 6.327686 9.523567 4.980243 5.912161 18 C 2.541054 6.343763 8.777347 4.077289 5.328706 19 C 8.184603 11.570416 12.255065 7.983133 9.155778 20 C 3.980310 7.628431 9.477663 4.755230 6.038306 21 C 4.696554 8.719159 10.834360 6.079142 7.036148 22 C 6.070422 9.944960 11.632031 6.965865 7.945232 23 C 6.760362 10.211981 11.214436 6.769175 7.987780 24 C 6.292555 9.303419 9.909746 5.610709 7.123340 25 C 4.977691 7.983462 8.970623 4.472276 6.099590 26 C 5.258513 2.373360 3.623314 2.355567 3.015535 27 C 6.417901 3.622586 2.346308 2.645479 3.656405 28 C 7.587001 4.076727 1.341878 4.030655 4.674987 29 C 7.831501 3.615303 2.349865 4.943021 5.150458 30 C 6.916903 2.342546 3.606890 4.793844 4.714918 31 C 5.596677 1.353438 4.065411 3.682803 3.684835 32 H 7.980671 6.930659 6.830521 4.780087 3.122100 33 H 6.782827 3.431372 5.015728 4.275479 2.135545 34 H 4.110059 4.777581 5.736057 0.976366 3.217364 35 H 2.840966 2.283576 6.222894 3.354574 4.114862 36 H 2.448669 7.237672 10.603238 6.044149 6.836056 37 H 4.420602 8.729414 11.363479 6.582076 7.289956 38 H 6.768007 10.807963 12.681162 7.988262 8.796371 39 H 7.118212 9.743896 9.749171 5.797410 7.448644 40 H 4.920740 7.362491 7.959614 3.619900 5.597376 41 H 6.556612 4.511259 2.589683 2.246036 3.766723 42 H 8.865278 4.503373 2.593572 5.987099 6.119486 43 H 7.356777 2.554235 4.507039 5.763259 5.446312 44 H 4.151771 2.309883 6.139988 3.358440 2.072981 45 H 3.489207 3.837096 6.765936 2.724382 2.041279 46 H 4.206823 4.649771 5.473886 2.615514 5.169267 47 H 3.464300 4.389203 6.571544 3.936614 5.953737 48 H 4.608588 3.471788 4.877946 3.352110 5.254441 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426364 6.416297 0.000000 9 N 9.162909 11.241661 7.628250 0.000000 10 C 1.320702 1.357182 5.717597 9.927917 0.000000 11 C 2.201903 1.320524 5.654940 11.322632 2.084632 12 C 2.428929 3.599160 3.369679 10.039881 3.467599 13 C 3.296754 4.404941 2.968395 10.008622 4.285965 14 C 4.602920 5.889426 2.476519 10.046346 5.720084 15 C 5.731831 6.920458 3.169833 10.357024 6.772324 16 C 4.697801 6.419060 1.303868 8.888698 5.968825 17 C 6.008231 8.025163 2.305287 7.756521 7.324434 18 C 5.221110 7.349929 1.377438 6.859215 6.524981 19 C 8.228240 10.366235 6.483145 1.162239 9.078684 20 C 5.608514 7.846395 2.461029 5.390397 6.827364 21 C 6.522730 8.777587 3.730523 4.829850 7.698369 22 C 7.247476 9.497760 4.874884 3.508083 8.313610 23 C 7.172018 9.376963 5.086127 2.591339 8.142549 24 C 6.347780 8.507676 4.248051 3.509883 7.318949 25 C 5.513709 7.703422 2.867342 4.832066 6.620217 26 C 4.032509 4.368323 4.425230 11.345267 4.659865 27 C 4.408318 4.469453 5.183494 11.515513 4.782676 28 C 5.495998 5.049851 6.532813 12.830083 5.634720 29 C 6.187648 5.515351 7.205975 13.918367 6.311891 30 C 5.926692 5.429366 6.685878 13.787719 6.218824 31 C 4.917767 4.876462 5.360282 12.567057 5.442890 32 H 2.099795 2.149816 6.334945 9.624513 1.081753 33 H 3.230629 2.148021 6.151665 12.269028 3.144841 34 H 3.229005 5.002064 1.921693 8.162667 4.361391 35 H 5.082054 6.130177 3.320909 10.942713 6.139866 36 H 6.876795 8.915209 3.348993 7.712112 8.177496 37 H 6.891948 9.104667 4.071565 5.633663 8.093817 38 H 8.079671 10.312196 5.833895 3.489092 9.114792 39 H 6.607978 8.650375 4.888182 3.492866 7.456543 40 H 5.101099 7.181657 2.519355 5.646940 6.183421 41 H 4.195552 4.527644 4.927257 10.708760 4.579656 42 H 7.135884 6.242008 8.279487 14.920575 7.138364 43 H 6.722904 6.104794 7.446190 14.699336 6.989604 44 H 3.256578 3.959818 4.084369 10.971948 4.115713 45 H 2.511938 4.184314 2.758642 9.215182 3.742741 46 H 5.628501 6.944565 2.986748 9.629674 6.651277 47 H 6.629794 7.911759 3.467927 10.535665 7.733245 48 H 6.080006 6.931677 4.176797 11.319277 6.978177 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374603 1.552439 0.000000 14 C 4.788023 2.542725 1.564092 0.000000 15 C 5.879776 3.914628 2.559266 1.532888 0.000000 16 C 5.442579 2.965394 2.519490 1.503118 2.479308 17 C 7.204308 4.782154 4.813015 3.912256 4.670202 18 C 6.661860 4.379515 4.266504 3.668016 4.343732 19 C 10.360905 8.962766 8.925022 8.915561 9.256363 20 C 7.374854 5.359807 5.279497 4.930516 5.474345 21 C 8.368719 6.405241 6.525913 6.142993 6.763850 22 C 9.246632 7.484585 7.592201 7.340617 7.878815 23 C 9.242893 7.673282 7.625201 7.538688 7.927451 24 C 8.352175 6.826698 6.592805 6.594153 6.866890 25 C 7.375546 5.627571 5.337015 5.232402 5.557442 26 C 3.298166 2.514033 1.523567 2.534570 2.995633 27 C 3.710398 3.580682 2.532166 3.620003 3.662514 28 C 4.375663 4.720968 3.806714 4.767385 4.656428 29 C 4.688523 5.079995 4.350247 5.121798 5.096048 30 C 4.363240 4.392025 3.848215 4.420226 4.637415 31 C 3.672798 3.108372 2.562051 3.123249 3.615750 32 H 3.129313 4.453988 5.212203 6.623387 7.622724 33 H 1.081194 2.858399 3.576238 4.862505 5.899883 34 H 4.366789 2.653891 1.922023 2.480059 3.073656 35 H 4.908386 2.738593 2.167765 1.093678 2.154428 36 H 8.123989 5.740242 5.872316 4.948580 5.669752 37 H 8.615869 6.560154 6.818608 6.309544 7.041517 38 H 10.087207 8.347733 8.555182 8.272377 8.857753 39 H 8.597724 7.282547 6.933634 7.070188 7.209471 40 H 6.820369 5.136487 4.617551 4.606840 4.785563 41 H 3.993798 3.820292 2.723202 3.860301 3.814273 42 H 5.520898 6.127855 5.434079 6.172880 6.060659 43 H 5.014860 5.072948 4.697426 5.095103 5.350763 44 H 2.726355 1.091399 2.187958 2.814949 4.224996 45 H 3.301553 1.091499 2.176595 2.730016 4.173128 46 H 6.055754 4.217259 2.780180 2.167488 1.092404 47 H 6.834434 4.708820 3.511356 2.171037 1.093014 48 H 5.861767 4.237487 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026623 2.501583 3.716315 1.402132 22 C 5.975486 4.403887 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860787 6.241047 5.752081 10.290035 6.760418 27 C 4.869610 7.232940 6.550390 10.525400 7.367872 28 C 6.123986 8.525267 7.902969 11.860782 8.747639 29 C 6.573554 8.983446 8.548521 12.909419 9.544149 30 C 5.868160 8.211957 7.959617 12.727796 9.090934 31 C 4.526458 6.850064 6.606926 11.486443 7.762235 32 H 6.751984 7.919950 7.032507 8.868930 7.123447 33 H 5.723517 7.622183 7.212800 11.277767 8.073471 34 H 2.436188 4.184684 3.169493 7.100529 3.779845 35 H 2.118643 4.260395 4.329887 9.798368 5.699542 36 H 3.490157 1.080555 2.214651 6.603663 2.938675 37 H 4.826329 2.738688 2.728249 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881282 4.631995 2.674342 3.407062 40 H 3.777510 4.032291 2.684770 4.592372 2.151113 41 H 4.887103 7.130758 6.272190 9.761647 6.902998 42 H 7.638115 10.050434 9.625273 13.927476 10.614800 43 H 6.513106 8.771922 8.661003 13.621285 9.867022 44 H 3.381924 5.137862 5.005704 9.878800 6.125880 45 H 2.550385 3.917354 3.530024 8.124244 4.475593 46 H 2.764064 4.794657 4.184804 8.566138 5.079887 47 H 2.689893 4.481076 4.392498 9.426425 5.577324 48 H 3.434239 5.704170 5.400075 10.234693 6.522226 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033770 9.075253 9.029443 7.920551 6.709400 27 C 8.700367 9.608566 9.363328 8.141100 7.055676 28 C 10.083180 10.991806 10.722630 9.478805 8.417616 29 C 10.843156 11.851445 11.708753 10.519750 9.377255 30 C 10.324444 11.432516 11.452545 10.358157 9.126900 31 C 8.970362 10.102090 10.183124 9.140827 7.877978 32 H 7.901996 8.349403 8.074881 7.306846 6.800012 33 H 9.095418 10.057616 10.110022 9.201412 8.145111 34 H 5.110574 6.003478 5.847812 4.729484 3.537602 35 H 6.800730 8.070149 8.398353 7.541223 6.166400 36 H 2.928707 4.249049 5.271934 5.285646 4.289514 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253179 9.046727 8.670185 7.395961 6.411844 42 H 11.920644 12.917981 12.746556 11.537071 10.416428 43 H 11.053944 12.214234 12.317438 11.269089 10.005225 44 H 7.092554 8.250066 8.560350 7.781424 6.545126 45 H 5.418959 6.519360 6.815937 6.094595 4.903505 46 H 6.435296 7.421505 7.300196 6.144118 4.914729 47 H 6.773069 7.928178 8.083034 7.119462 5.808736 48 H 7.826873 8.928794 8.928328 7.816200 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395915 2.380306 2.723563 2.395385 1.384899 32 H 5.632346 5.619121 6.445062 7.211802 7.222869 33 H 3.133953 3.638454 4.047248 4.051563 3.593588 34 H 3.193905 3.608858 4.993661 5.875489 5.632471 35 H 2.760415 4.038209 4.995288 5.051058 4.098000 36 H 7.295015 8.309025 9.596138 10.023518 9.207207 37 H 8.337185 9.144809 10.514350 11.160471 10.517363 38 H 10.054496 10.633244 12.018593 12.848764 12.383753 39 H 8.143522 8.179311 9.463111 10.596741 10.577006 40 H 5.888135 6.118059 7.457745 8.466632 8.308286 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411299 3.870226 3.380502 2.164484 1.084442 44 H 2.736131 3.983715 4.921165 4.976802 4.043485 45 H 3.459560 4.486996 5.711447 6.133494 5.428812 46 H 3.321164 3.652276 4.735097 5.441107 5.223926 47 H 4.005068 4.724220 5.637666 5.959451 5.405803 48 H 2.663181 3.187431 3.925586 4.235475 3.849019 31 32 33 34 35 31 C 0.000000 32 H 6.483070 0.000000 33 H 3.099041 4.160671 0.000000 34 H 4.432178 4.992600 4.943485 0.000000 35 H 2.826891 7.117661 4.779481 3.483024 0.000000 36 H 7.847489 8.722850 8.547665 5.226742 5.203741 37 H 9.140222 8.363612 9.278208 5.640297 6.814236 38 H 11.037447 9.107739 10.902325 7.027932 8.939597 39 H 9.436730 7.355945 9.471073 5.015977 8.079453 40 H 7.118476 6.432067 7.550287 2.749095 5.623590 41 H 3.368667 5.273155 4.193621 3.168530 4.519164 42 H 3.389583 7.994731 4.818584 6.929464 6.058263 43 H 2.135477 8.013858 4.107958 6.553553 4.569809 44 H 2.800654 5.152355 2.688983 3.638211 2.564085 45 H 4.101932 4.590908 3.792124 2.551066 3.022435 46 H 4.247333 7.394403 6.229631 2.649469 3.061933 47 H 4.426936 8.580164 6.823554 3.884173 2.514479 48 H 3.065674 7.872791 5.720524 3.745643 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306858 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300252 4.958166 4.303582 0.000000 40 H 4.761548 4.298864 4.957516 2.473737 0.000000 41 H 8.207773 8.808567 10.093132 7.332171 5.429175 42 H 11.086563 12.243684 13.920546 11.572735 9.485718 43 H 9.717757 11.163462 13.134134 11.540347 9.228539 44 H 6.028961 7.106444 9.059734 8.294941 6.099167 45 H 4.822912 5.523252 7.340156 6.664948 4.587894 46 H 5.806158 6.871096 8.446846 6.371408 4.035807 47 H 5.371782 6.958767 8.857351 7.538864 5.152538 48 H 6.700822 8.106802 9.918431 8.081804 5.696719 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469434 5.976528 4.522274 0.000000 45 H 4.562968 7.192364 6.079104 1.773114 0.000000 46 H 3.491166 6.396890 6.059443 4.762528 4.399947 47 H 4.892504 6.874096 5.986101 4.910844 4.820456 48 H 3.549985 5.132956 4.547086 4.414831 4.733946 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307191 0.0724263 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9921228872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000038 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1466. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3407 657. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 0.000000110 -0.000000274 -0.000000363 2 9 0.000000305 0.000000276 0.000000473 3 9 0.000000465 0.000001042 0.000000252 4 8 0.000000173 -0.000000032 0.000000271 5 7 -0.000000046 0.000000249 0.000000489 6 7 -0.000000074 -0.000000022 0.000000561 7 7 -0.000000065 0.000000202 0.000000876 8 7 -0.000000164 -0.000000043 -0.000000443 9 7 -0.000000441 -0.000001123 -0.000000573 10 6 -0.000000089 0.000000067 0.000000905 11 6 -0.000000055 0.000000145 0.000000750 12 6 -0.000000049 -0.000000164 0.000000248 13 6 0.000000037 0.000000179 0.000000028 14 6 0.000000219 0.000000235 -0.000000134 15 6 0.000000185 0.000000339 -0.000000439 16 6 0.000000076 -0.000000112 -0.000000359 17 6 -0.000000265 -0.000000500 -0.000000373 18 6 -0.000000197 -0.000000571 -0.000000212 19 6 -0.000000357 -0.000000854 -0.000000523 20 6 -0.000000125 -0.000000578 -0.000000392 21 6 -0.000000252 -0.000000905 -0.000000335 22 6 -0.000000207 -0.000001022 -0.000000549 23 6 -0.000000302 -0.000000900 -0.000000478 24 6 -0.000000220 -0.000000604 -0.000000263 25 6 -0.000000033 -0.000000472 -0.000000351 26 6 -0.000000104 0.000000609 0.000000067 27 6 0.000000256 0.000000706 0.000000171 28 6 0.000000279 0.000000905 0.000000387 29 6 0.000000397 0.000000999 0.000000244 30 6 0.000000299 0.000000794 0.000000352 31 6 0.000000254 0.000000456 0.000000445 32 1 -0.000000142 0.000000022 0.000000916 33 1 0.000000066 0.000000380 0.000000777 34 1 -0.000000059 0.000000183 -0.000000047 35 1 0.000000093 0.000000287 -0.000000189 36 1 -0.000000235 -0.000000739 -0.000000473 37 1 -0.000000366 -0.000000957 -0.000000415 38 1 -0.000000428 -0.000001190 -0.000000516 39 1 -0.000000174 -0.000000490 -0.000000435 40 1 -0.000000058 -0.000000284 -0.000000400 41 1 0.000000190 0.000000675 0.000000099 42 1 0.000000422 0.000001179 0.000000408 43 1 0.000000281 0.000000870 0.000000395 44 1 -0.000000101 0.000000177 0.000000239 45 1 -0.000000144 -0.000000200 0.000000212 46 1 0.000000182 0.000000308 -0.000000443 47 1 0.000000195 0.000000264 -0.000000557 48 1 0.000000271 0.000000488 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001190 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000886 RMS 0.000000121 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 2.18D-11 DEPred=-1.73D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.94693220D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06245 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87116 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89045 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 -0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 -0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 -0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11769 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11195 0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00001 0.00001 -0.84643 D7 -2.94459 -0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 -0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00001 -0.00001 -1.57247 D15 2.56493 -0.00000 0.00000 -0.00001 -0.00001 2.56492 D16 0.52385 -0.00000 0.00000 -0.00001 -0.00001 0.52384 D17 1.52624 -0.00000 0.00000 -0.00001 -0.00001 1.52623 D18 -0.61956 -0.00000 0.00000 -0.00001 -0.00001 -0.61957 D19 -2.66063 -0.00000 0.00000 -0.00001 -0.00001 -2.66064 D20 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00771 D27 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01334 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 3.14047 -0.00000 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0.00000 0.00000 0.00000 -1.07469 D48 -0.01481 -0.00000 0.00000 -0.00000 -0.00000 -0.01481 D49 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13958 D50 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 D51 -1.05800 0.00000 0.00000 0.00000 0.00000 -1.05800 D52 -2.11352 -0.00000 0.00000 -0.00000 -0.00000 -2.11352 D53 1.04489 -0.00000 0.00000 -0.00000 -0.00000 1.04489 D54 1.00530 0.00000 0.00000 0.00000 0.00000 1.00530 D55 3.10089 0.00000 0.00000 0.00000 0.00000 3.10089 D56 -1.09044 0.00000 0.00000 0.00000 0.00000 -1.09044 D57 -1.13255 -0.00000 0.00000 0.00000 0.00000 -1.13255 D58 0.96304 -0.00000 0.00000 0.00000 0.00000 0.96304 D59 3.05489 -0.00000 0.00000 0.00000 0.00000 3.05489 D60 3.08475 -0.00000 0.00000 -0.00000 -0.00000 3.08475 D61 -1.10285 -0.00000 0.00000 -0.00000 -0.00000 -1.10285 D62 0.98900 -0.00000 0.00000 -0.00000 -0.00000 0.98900 D63 2.36159 -0.00000 0.00000 -0.00002 -0.00002 2.36157 D64 -0.80684 -0.00000 0.00000 -0.00002 -0.00002 -0.80686 D65 -1.77325 -0.00000 0.00000 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D84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D85 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 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0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.392241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963362 7.974715 6.690770 2 9 0 -2.005715 10.809876 2.800681 3 9 0 2.376881 9.376343 -0.045210 4 8 0 1.082209 8.429167 4.468252 5 7 0 1.113721 11.197476 5.094413 6 7 0 2.110716 10.925726 5.960584 7 7 0 2.709673 12.600576 4.564305 8 7 0 -0.487479 7.381433 6.489835 9 7 0 3.762013 4.214126 11.976200 10 6 0 3.041260 11.791834 5.602539 11 6 0 1.488464 12.192840 4.270731 12 6 0 -0.111228 10.433405 5.111887 13 6 0 -0.056023 9.193833 4.178892 14 6 0 -1.351080 8.339122 4.375558 15 6 0 -1.359629 7.114138 3.454099 16 6 0 -1.472864 7.892062 5.805477 17 6 0 -2.183137 7.278363 8.048189 18 6 0 -0.863333 7.033949 7.768634 19 6 0 2.979129 4.695341 11.264635 20 6 0 0.124102 6.441116 8.680370 21 6 0 -0.114189 6.366086 10.060066 22 6 0 0.815952 5.792518 10.910348 23 6 0 2.015205 5.286072 10.390442 24 6 0 2.268733 5.363309 9.014988 25 6 0 1.329045 5.936210 8.173049 26 6 0 0.063086 9.648902 2.729761 27 6 0 1.179774 9.297356 1.971187 28 6 0 1.290966 9.730387 0.659118 29 6 0 0.322966 10.513891 0.051125 30 6 0 -0.795767 10.871910 0.795761 31 6 0 -0.904817 10.438416 2.106538 32 1 0 3.992225 11.845016 6.115400 33 1 0 0.847759 12.585377 3.493305 34 1 0 0.913503 7.994728 5.326209 35 1 0 -2.211894 8.970715 4.138446 36 1 0 -2.733193 7.070704 8.954785 37 1 0 -1.027595 6.774979 10.479594 38 1 0 0.624861 5.741227 11.976801 39 1 0 3.197442 4.972035 8.613620 40 1 0 1.520221 5.990334 7.107177 41 1 0 1.956280 8.687234 2.415415 42 1 0 0.444772 10.833856 -0.977535 43 1 0 -1.585675 11.482733 0.372728 44 1 0 -0.939447 11.086318 4.830980 45 1 0 -0.257540 10.108606 6.143617 46 1 0 -0.475106 6.499511 3.636300 47 1 0 -2.250834 6.507577 3.634420 48 1 0 -1.360410 7.421566 2.405479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907954 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638185 4.240736 4.790059 0.000000 5 N 5.436648 3.891314 5.597127 2.838416 0.000000 6 N 5.915057 5.190704 6.208139 3.085075 1.348369 7 N 7.622582 5.343394 5.635074 4.478673 2.190152 8 N 2.553890 5.260144 7.408850 2.765586 4.367291 9 N 9.343900 12.687031 13.156039 9.017605 10.155767 10 C 7.197925 5.855477 6.178436 4.053642 2.080111 11 C 6.593021 4.035211 5.229655 3.790685 1.345227 12 C 4.083222 3.012057 5.822690 2.419819 1.443817 13 C 4.030931 2.883116 4.878050 1.401434 2.494206 14 C 2.844724 3.002233 5.875092 2.436718 3.842158 15 C 3.713300 3.808262 5.596807 2.953029 5.047944 16 C 1.735557 4.222128 7.159202 2.933437 4.256970 17 C 1.713547 6.327669 9.523571 4.980240 5.912149 18 C 2.541054 6.343754 8.777355 4.077290 5.328711 19 C 8.184604 11.570425 12.255084 7.983144 9.155826 20 C 3.980310 7.628428 9.477675 4.755234 6.038327 21 C 4.696555 8.719163 10.834376 6.079149 7.036178 22 C 6.070423 9.944967 11.632049 6.965874 7.945271 23 C 6.760363 10.211987 11.214453 6.769184 7.987821 24 C 6.292556 9.303419 9.909760 5.610716 7.123375 25 C 4.977691 7.983457 8.970634 4.472280 6.099614 26 C 5.258506 2.373358 3.623314 2.355571 3.015542 27 C 6.417899 3.622585 2.346308 2.645488 3.656414 28 C 7.586997 4.076726 1.341879 4.030664 4.674998 29 C 7.831491 3.615304 2.349865 4.943029 5.150469 30 C 6.916888 2.342547 3.606890 4.793848 4.714928 31 C 5.596661 1.353438 4.065411 3.682804 3.684842 32 H 7.980631 6.930668 6.830579 4.780096 3.122100 33 H 6.782818 3.431391 5.015696 4.275461 2.135545 34 H 4.110050 4.777571 5.736069 0.976365 3.217360 35 H 2.840964 2.283558 6.222891 3.354573 4.114857 36 H 2.448669 7.237653 10.603242 6.044145 6.836042 37 H 4.420604 8.729422 11.363497 6.582085 7.289985 38 H 6.768008 10.807974 12.681183 7.988272 8.796414 39 H 7.118212 9.743895 9.749184 5.797417 7.448679 40 H 4.920740 7.362480 7.959621 3.619901 5.597391 41 H 6.556616 4.511257 2.589683 2.246049 3.766729 42 H 8.865268 4.503375 2.593573 5.987107 6.119499 43 H 7.356757 2.554237 4.507039 5.763262 5.446321 44 H 4.151762 2.309862 6.139974 3.358440 2.072981 45 H 3.489175 3.837071 6.765942 2.724388 2.041279 46 H 4.206832 4.649761 5.473894 2.615520 5.169269 47 H 3.464313 4.389189 6.571548 3.936618 5.953735 48 H 4.608595 3.471779 4.877948 3.352115 5.254444 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426368 6.416300 0.000000 9 N 9.162968 11.241715 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927975 0.000000 11 C 2.201903 1.320524 5.654947 11.322683 2.084633 12 C 2.428929 3.599160 3.369694 10.039931 3.467600 13 C 3.296761 4.404941 2.968402 10.008641 4.285970 14 C 4.602918 5.889424 2.476519 10.046346 5.720083 15 C 5.731837 6.920460 3.169825 10.357002 6.772330 16 C 4.697789 6.419052 1.303868 8.888699 5.968813 17 C 6.008205 8.025147 2.305287 7.756522 7.324408 18 C 5.221105 7.349927 1.377439 6.859216 6.524974 19 C 8.228293 10.366281 6.483146 1.162239 9.078734 20 C 5.608529 7.846407 2.461030 5.390397 6.827374 21 C 6.522750 8.777611 3.730526 4.829850 7.698386 22 C 7.247510 9.497794 4.874886 3.508082 8.313641 23 C 7.172061 9.377000 5.086128 2.591339 8.142588 24 C 6.347821 8.507705 4.248050 3.509883 7.318985 25 C 5.513736 7.703437 2.867340 4.832066 6.620237 26 C 4.032528 4.368335 4.425234 11.345284 4.659885 27 C 4.408348 4.469464 5.183501 11.515532 4.782705 28 C 5.496031 5.049870 6.532819 12.830103 5.634758 29 C 6.187678 5.515380 7.205977 13.918387 6.311930 30 C 5.926714 5.429394 6.685877 13.787736 6.218855 31 C 4.917781 4.876483 5.360281 12.567072 5.442911 32 H 2.099795 2.149816 6.334945 9.624575 1.081753 33 H 3.230629 2.148021 6.151674 12.269076 3.144841 34 H 3.229008 5.002055 1.921694 8.162680 4.361390 35 H 5.082047 6.130176 3.320911 10.942718 6.139862 36 H 6.876764 8.915189 3.348994 7.712113 8.177465 37 H 6.891962 9.104691 4.071570 5.633662 8.093830 38 H 8.079707 10.312236 5.833898 3.489092 9.114826 39 H 6.608026 8.650405 4.888180 3.492866 7.456585 40 H 5.101123 7.181664 2.519351 5.646940 6.183437 41 H 4.195583 4.527645 4.927268 10.708780 4.579681 42 H 7.135916 6.242040 8.279489 14.920595 7.138406 43 H 6.722923 6.104825 7.446187 14.699352 6.989634 44 H 3.256576 3.959818 4.084391 10.972006 4.115712 45 H 2.511935 4.184315 2.758662 9.215244 3.742740 46 H 5.628512 6.944566 2.986738 9.629646 6.651286 47 H 6.629796 7.911760 3.467916 10.535632 7.733248 48 H 6.080018 6.931684 4.176791 11.319257 6.978190 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788020 2.542721 1.564091 0.000000 15 C 5.879774 3.914626 2.559267 1.532888 0.000000 16 C 5.442574 2.965391 2.519489 1.503118 2.479308 17 C 7.204300 4.782151 4.813014 3.912257 4.670204 18 C 6.661865 4.379529 4.266509 3.668016 4.343726 19 C 10.360950 8.962812 8.925040 8.915562 9.256343 20 C 7.374872 5.359834 5.279507 4.930517 5.474333 21 C 8.368749 6.405277 6.525929 6.142997 6.763838 22 C 9.246670 7.484627 7.592218 7.340620 7.878800 23 C 9.242930 7.673323 7.625217 7.538688 7.927433 24 C 8.352203 6.826733 6.592817 6.594151 6.866870 25 C 7.375563 5.627599 5.337023 5.232399 5.557426 26 C 3.298168 2.514031 1.523566 2.534567 2.995632 27 C 3.710394 3.580682 2.532168 3.620004 3.662518 28 C 4.375663 4.720967 3.806715 4.767384 4.656429 29 C 4.688532 5.079991 4.350246 5.121793 5.096045 30 C 4.363254 4.392018 3.848212 4.420218 4.637407 31 C 3.672809 3.108364 2.562048 3.123241 3.615743 32 H 3.129314 4.453988 5.212211 6.623386 7.622734 33 H 1.081194 2.858399 3.576230 4.862503 5.899877 34 H 4.366779 2.653893 1.922022 2.480056 3.073657 35 H 4.908385 2.738585 2.167763 1.093678 2.154428 36 H 8.123979 5.740238 5.872314 4.948580 5.669754 37 H 8.615901 6.560190 6.818625 6.309552 7.041509 38 H 10.087251 8.347778 8.555201 8.272382 8.857739 39 H 8.597751 7.282581 6.933644 7.070184 7.209449 40 H 6.820375 5.136505 4.617554 4.606834 4.785546 41 H 3.993786 3.820295 2.723207 3.860306 3.814282 42 H 5.520908 6.127851 5.434079 6.172875 6.060655 43 H 5.014879 5.072939 4.697423 5.095092 5.350753 44 H 2.726357 1.091399 2.187957 2.814949 4.224993 45 H 3.301555 1.091499 2.176594 2.730007 4.173122 46 H 6.055750 4.217260 2.780182 2.167488 1.092404 47 H 6.834432 4.708816 3.511356 2.171037 1.093014 48 H 5.861767 4.237484 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719759 3.026623 2.501583 3.716315 1.402132 22 C 5.975489 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941790 3.762217 2.451888 2.423444 25 C 4.157096 3.761966 2.484976 3.717585 1.401496 26 C 3.860785 6.241045 5.752084 10.290051 6.760425 27 C 4.869612 7.232943 6.550396 10.525417 7.367882 28 C 6.123987 8.525268 7.902974 11.860800 8.747648 29 C 6.573550 8.983442 8.548523 12.909436 9.544155 30 C 5.868152 8.211948 7.959615 12.727811 9.090937 31 C 4.526450 6.850055 6.606924 11.486457 7.762238 32 H 6.751970 7.919918 7.032496 8.868982 7.123453 33 H 5.723516 7.622184 7.212810 11.277809 8.073491 34 H 2.436183 4.184678 3.169492 7.100540 3.779849 35 H 2.118643 4.260396 4.329889 9.798373 5.699545 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826334 2.738686 2.728250 4.582033 2.162193 38 H 6.863802 5.067705 4.646990 2.672758 3.406914 39 H 6.182554 5.881283 4.631996 2.674342 3.407062 40 H 3.777506 4.032293 2.684770 4.592372 2.151113 41 H 4.887110 7.130766 6.272202 9.761666 6.903012 42 H 7.638111 10.050430 9.625274 13.927493 10.614806 43 H 6.513095 8.771909 8.660998 13.621298 9.867023 44 H 3.381931 5.137872 5.005727 9.878854 6.125916 45 H 2.550377 3.917346 3.530040 8.124303 4.475628 46 H 2.764064 4.794658 4.184797 8.566111 5.079872 47 H 2.689893 4.481077 4.392488 9.426394 5.577306 48 H 3.434239 5.704171 5.400070 10.234674 6.522216 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033783 9.075268 9.029456 7.920559 6.709405 27 C 8.700382 9.608582 9.363343 8.141111 7.055685 28 C 10.083194 10.991822 10.722645 9.478817 8.417624 29 C 10.843168 11.851460 11.708767 10.519760 9.377260 30 C 10.324454 11.432529 11.452556 10.358163 9.126902 31 C 8.970372 10.102102 10.183135 9.140832 7.877979 32 H 7.902006 8.349429 8.074920 7.306885 6.800033 33 H 9.095453 10.057657 10.110058 9.201435 8.145125 34 H 5.110580 6.003486 5.847822 4.729493 3.537608 35 H 6.800738 8.070157 8.398357 7.541224 6.166400 36 H 2.928705 4.249048 5.271935 5.285649 4.289518 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253196 9.046745 8.670203 7.395976 6.411857 42 H 11.920656 12.917996 12.746570 11.537081 10.416433 43 H 11.053952 12.214245 12.317448 11.269093 10.005225 44 H 7.092601 8.250119 8.560400 7.781464 6.545159 45 H 5.419002 6.519411 6.815990 6.094643 4.903544 46 H 6.435280 7.421485 7.300172 6.144094 4.914709 47 H 6.773049 7.928153 8.083007 7.119435 5.808713 48 H 7.826864 8.928781 8.928311 7.816182 6.534854 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723562 2.395385 1.384899 32 H 5.632371 5.619160 6.445112 7.211851 7.222906 33 H 3.133942 3.638428 4.047223 4.051551 3.593590 34 H 3.193907 3.608866 4.993669 5.875494 5.632472 35 H 2.760410 4.038208 4.995283 5.051049 4.097987 36 H 7.295012 8.309027 9.596138 10.023512 9.207196 37 H 8.337201 9.144827 10.514367 11.160485 10.517376 38 H 10.054514 10.633263 12.018612 12.848782 12.383769 39 H 8.143528 8.179321 9.463121 10.596749 10.577011 40 H 5.888134 6.118063 7.457749 8.466632 8.308282 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736121 3.983704 4.921150 4.976783 4.043464 45 H 3.459558 4.487000 5.711449 6.133490 5.428801 46 H 3.321164 3.652283 4.735102 5.441107 5.223922 47 H 4.005066 4.724223 5.637666 5.959446 5.405793 48 H 2.663179 3.187434 3.925586 4.235470 3.849011 31 32 33 34 35 31 C 0.000000 32 H 6.483095 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432175 4.992601 4.943472 0.000000 35 H 2.826879 7.117657 4.779483 3.483021 0.000000 36 H 7.847479 8.722810 8.547666 5.226736 5.203740 37 H 9.140235 8.363615 9.278249 5.640303 6.814247 38 H 11.037463 9.107766 10.902375 7.027941 8.939607 39 H 9.436734 7.355994 9.471093 5.015986 8.079451 40 H 7.118471 6.432086 7.550289 2.749100 5.623585 41 H 3.368667 5.273192 4.193588 3.168544 4.519166 42 H 3.389583 7.994785 4.818572 6.929469 6.058253 43 H 2.135477 8.013894 4.107970 6.553552 4.569794 44 H 2.800635 5.152353 2.688987 3.638214 2.564079 45 H 4.101920 4.590906 3.792128 2.551073 3.022417 46 H 4.247328 7.394417 6.229621 2.649472 3.061933 47 H 4.426927 8.580169 6.823550 3.884173 2.514479 48 H 3.065667 7.872809 5.720517 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306850 0.000000 38 H 4.709205 2.457821 0.000000 39 H 6.300257 4.958166 4.303581 0.000000 40 H 4.761553 4.298864 4.957516 2.473736 0.000000 41 H 8.207781 8.808587 10.093152 7.332184 5.429184 42 H 11.086558 12.243698 13.920564 11.572743 9.485719 43 H 9.717742 11.163473 13.134149 11.540350 9.228534 44 H 6.028968 7.106494 9.059791 8.294979 6.099188 45 H 4.822901 5.523292 7.340209 6.664996 4.587924 46 H 5.806160 6.871084 8.446826 6.371381 4.035787 47 H 5.371784 6.958751 8.857326 7.538835 5.152518 48 H 6.700824 8.106797 9.918419 8.081783 5.696702 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469428 5.976507 4.522252 0.000000 45 H 4.562980 7.192360 6.079089 1.773114 0.000000 46 H 3.491178 6.396890 6.059436 4.762528 4.399948 47 H 4.892513 6.874090 5.986088 4.910841 4.820446 48 H 3.549992 5.132951 4.547076 4.414824 4.733939 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307194 0.0724259 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9913677213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000045 0.000009 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2113 1200. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 3290 3009. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000245 -0.000000365 -0.000000336 2 9 -0.000000130 0.000000607 0.000000013 3 9 0.000000295 0.000001090 0.000000395 4 8 -0.000000021 0.000000503 -0.000000235 5 7 -0.000000026 -0.000000100 0.000000611 6 7 -0.000000182 -0.000000052 0.000000580 7 7 -0.000000042 0.000000268 0.000000954 8 7 0.000000095 -0.000000399 -0.000000126 9 7 -0.000000275 -0.000001068 -0.000000444 10 6 -0.000000120 0.000000035 0.000000705 11 6 0.000000045 0.000000343 0.000000774 12 6 0.000000047 0.000000305 0.000000412 13 6 0.000000093 0.000000243 0.000000139 14 6 -0.000000076 0.000000051 -0.000000177 15 6 0.000000190 0.000000313 -0.000000323 16 6 -0.000000140 -0.000000107 -0.000000148 17 6 -0.000000069 -0.000000586 -0.000000487 18 6 -0.000000081 -0.000000315 -0.000000504 19 6 -0.000000438 -0.000001046 -0.000000583 20 6 -0.000000251 -0.000000602 -0.000000409 21 6 -0.000000325 -0.000000800 -0.000000474 22 6 -0.000000405 -0.000000970 -0.000000390 23 6 -0.000000218 -0.000000830 -0.000000408 24 6 -0.000000145 -0.000000594 -0.000000513 25 6 -0.000000199 -0.000000480 -0.000000450 26 6 0.000000473 0.000000360 0.000000350 27 6 0.000000218 0.000000613 0.000000252 28 6 0.000000416 0.000000903 0.000000145 29 6 0.000000308 0.000000966 0.000000510 30 6 0.000000269 0.000000849 0.000000325 31 6 0.000000263 0.000000671 -0.000000039 32 1 -0.000000141 -0.000000054 0.000000853 33 1 0.000000008 0.000000357 0.000000779 34 1 0.000000119 -0.000000141 -0.000000034 35 1 0.000000098 0.000000018 -0.000000017 36 1 -0.000000214 -0.000000702 -0.000000519 37 1 -0.000000308 -0.000000942 -0.000000435 38 1 -0.000000420 -0.000001162 -0.000000470 39 1 -0.000000124 -0.000000486 -0.000000431 40 1 -0.000000054 -0.000000237 -0.000000351 41 1 0.000000275 0.000000515 0.000000221 42 1 0.000000426 0.000001168 0.000000456 43 1 0.000000327 0.000000871 0.000000391 44 1 0.000000041 -0.000000027 0.000000518 45 1 -0.000000037 -0.000000068 0.000000265 46 1 0.000000217 0.000000304 -0.000000418 47 1 0.000000205 0.000000256 -0.000000576 48 1 0.000000257 0.000000526 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001168 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001043 RMS 0.000000136 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= -9.09D-13 DEPred=-2.39D-11 R= 3.80D-02 Trust test= 3.80D-02 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.30928589D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353176D-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 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95571 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 -0.00000 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0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.424103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963380 7.974679 6.690759 2 9 0 -2.005713 10.809896 2.800681 3 9 0 2.376887 9.376343 -0.045197 4 8 0 1.082197 8.429151 4.468244 5 7 0 1.113726 11.197458 5.094420 6 7 0 2.110735 10.925690 5.960568 7 7 0 2.709674 12.600560 4.564305 8 7 0 -0.487489 7.381425 6.489829 9 7 0 3.762035 4.214189 11.976208 10 6 0 3.041277 11.791800 5.602520 11 6 0 1.488459 12.192834 4.270747 12 6 0 -0.111224 10.433390 5.111902 13 6 0 -0.056032 9.193826 4.178895 14 6 0 -1.351092 8.339118 4.375555 15 6 0 -1.359645 7.114141 3.454086 16 6 0 -1.472878 7.892047 5.805471 17 6 0 -2.183151 7.278331 8.048178 18 6 0 -0.863343 7.033934 7.768626 19 6 0 2.979144 4.695387 11.264640 20 6 0 0.124098 6.441114 8.680364 21 6 0 -0.114190 6.366097 10.060062 22 6 0 0.815957 5.792543 10.910347 23 6 0 2.015213 5.286101 10.390443 24 6 0 2.268738 5.363327 9.014988 25 6 0 1.329043 5.936212 8.173046 26 6 0 0.063082 9.648905 2.729767 27 6 0 1.179770 9.297354 1.971195 28 6 0 1.290972 9.730392 0.659129 29 6 0 0.322981 10.513908 0.051137 30 6 0 -0.795753 10.871932 0.795770 31 6 0 -0.904812 10.438431 2.106544 32 1 0 3.992252 11.844969 6.115364 33 1 0 0.847740 12.585385 3.493339 34 1 0 0.913493 7.994706 5.326198 35 1 0 -2.211905 8.970714 4.138449 36 1 0 -2.733206 7.070663 8.954772 37 1 0 -1.027597 6.774989 10.479587 38 1 0 0.624870 5.741262 11.976801 39 1 0 3.197449 4.972057 8.613621 40 1 0 1.520217 5.990329 7.107172 41 1 0 1.956268 8.687222 2.415423 42 1 0 0.444795 10.833878 -0.977521 43 1 0 -1.585653 11.482764 0.372736 44 1 0 -0.939445 11.086307 4.831012 45 1 0 -0.257523 10.108582 6.143631 46 1 0 -0.475123 6.499510 3.636283 47 1 0 -2.250851 6.507580 3.634403 48 1 0 -1.360425 7.421576 2.405469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907982 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638191 4.240742 4.790045 0.000000 5 N 5.436671 3.891316 5.597115 2.838417 0.000000 6 N 5.915090 5.190707 6.208102 3.085066 1.348369 7 N 7.622606 5.343381 5.635054 4.478679 2.190152 8 N 2.553891 5.260155 7.408840 2.765584 4.367283 9 N 9.343900 12.687023 13.156011 9.017592 10.155717 10 C 7.197957 5.855471 6.178394 4.053639 2.080111 11 C 6.593039 4.035201 5.229656 3.790694 1.345227 12 C 4.083239 3.012073 5.822689 2.419818 1.443817 13 C 4.030937 2.883125 4.878048 1.401433 2.494205 14 C 2.844725 3.002249 5.875092 2.436718 3.842161 15 C 3.713292 3.808273 5.596803 2.953025 5.047943 16 C 1.735557 4.222146 7.159199 2.933439 4.256977 17 C 1.713547 6.327689 9.523565 4.980242 5.912160 18 C 2.541054 6.343766 8.777345 4.077288 5.328706 19 C 8.184603 11.570420 12.255059 7.983133 9.155781 20 C 3.980310 7.628435 9.477660 4.755229 6.038308 21 C 4.696554 8.719164 10.834357 6.079142 7.036151 22 C 6.070422 9.944965 11.632027 6.965865 7.945236 23 C 6.760362 10.211985 11.214430 6.769175 7.987783 24 C 6.292555 9.303421 9.909739 5.610708 7.123341 25 C 4.977691 7.983463 8.970618 4.472274 6.099590 26 C 5.258513 2.373361 3.623314 2.355567 3.015535 27 C 6.417901 3.622586 2.346308 2.645477 3.656404 28 C 7.587002 4.076727 1.341878 4.030654 4.674987 29 C 7.831502 3.615303 2.349865 4.943020 5.150458 30 C 6.916905 2.342546 3.606890 4.793844 4.714920 31 C 5.596678 1.353438 4.065411 3.682803 3.684837 32 H 7.980667 6.930662 6.830522 4.780088 3.122100 33 H 6.782827 3.431374 5.015723 4.275475 2.135545 34 H 4.110058 4.777582 5.736055 0.976366 3.217364 35 H 2.840966 2.283578 6.222896 3.354574 4.114863 36 H 2.448669 7.237675 10.603237 6.044148 6.836054 37 H 4.420603 8.729421 11.363478 6.582077 7.289960 38 H 6.768008 10.807969 12.681159 7.988262 8.796376 39 H 7.118212 9.743897 9.749163 5.797408 7.448644 40 H 4.920740 7.362490 7.959607 3.619897 5.597374 41 H 6.556611 4.511259 2.589683 2.246035 3.766721 42 H 8.865280 4.503373 2.593572 5.987098 6.119487 43 H 7.356779 2.554235 4.507039 5.763259 5.446314 44 H 4.151771 2.309886 6.139987 3.358440 2.072981 45 H 3.489205 3.837098 6.765935 2.724383 2.041279 46 H 4.206824 4.649770 5.473885 2.615514 5.169266 47 H 3.464302 4.389203 6.571545 3.936615 5.953737 48 H 4.608589 3.471786 4.877948 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416297 0.000000 9 N 9.162912 11.241663 7.628250 0.000000 10 C 1.320702 1.357182 5.717597 9.927919 0.000000 11 C 2.201903 1.320524 5.654941 11.322635 2.084632 12 C 2.428929 3.599160 3.369681 10.039885 3.467599 13 C 3.296755 4.404941 2.968396 10.008622 4.285965 14 C 4.602920 5.889426 2.476518 10.046345 5.720084 15 C 5.731832 6.920458 3.169831 10.357021 6.772324 16 C 4.697800 6.419060 1.303868 8.888698 5.968824 17 C 6.008227 8.025162 2.305287 7.756522 7.324431 18 C 5.221109 7.349928 1.377438 6.859215 6.524980 19 C 8.228243 10.366237 6.483145 1.162239 9.078687 20 C 5.608515 7.846395 2.461029 5.390397 6.827364 21 C 6.522732 8.777590 3.730523 4.829850 7.698371 22 C 7.247479 9.497763 4.874884 3.508082 8.313613 23 C 7.172020 9.376965 5.086127 2.591339 8.142551 24 C 6.347781 8.507676 4.248051 3.509883 7.318950 25 C 5.513709 7.703420 2.867341 4.832066 6.620216 26 C 4.032510 4.368323 4.425230 11.345266 4.659866 27 C 4.408319 4.469452 5.183493 11.515509 4.782676 28 C 5.495999 5.049849 6.532812 12.830079 5.634721 29 C 6.187650 5.515352 7.205974 13.918364 6.311893 30 C 5.926695 5.429367 6.685879 13.787718 6.218826 31 C 4.917769 4.876464 5.360283 12.567057 5.442892 32 H 2.099795 2.149816 6.334946 9.624516 1.081753 33 H 3.230629 2.148021 6.151666 12.269030 3.144841 34 H 3.229006 5.002063 1.921693 8.162667 4.361392 35 H 5.082054 6.130178 3.320909 10.942713 6.139866 36 H 6.876791 8.915206 3.348993 7.712112 8.177492 37 H 6.891951 9.104671 4.071566 5.633663 8.093820 38 H 8.079675 10.312201 5.833896 3.489092 9.114796 39 H 6.607979 8.650373 4.888181 3.492866 7.456542 40 H 5.101098 7.181653 2.519354 5.646940 6.183419 41 H 4.195552 4.527641 4.927255 10.708754 4.579655 42 H 7.135886 6.242009 8.279487 14.920571 7.138366 43 H 6.722907 6.104797 7.446192 14.699337 6.989608 44 H 3.256577 3.959818 4.084372 10.971953 4.115713 45 H 2.511937 4.184314 2.758645 9.215187 3.742741 46 H 5.628502 6.944564 2.986746 9.629670 6.651277 47 H 6.629795 7.911759 3.467925 10.535661 7.733245 48 H 6.080008 6.931677 4.176796 11.319274 6.978178 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374602 1.552439 0.000000 14 C 4.788023 2.542726 1.564092 0.000000 15 C 5.879775 3.914629 2.559266 1.532888 0.000000 16 C 5.442578 2.965394 2.519490 1.503118 2.479308 17 C 7.204307 4.782153 4.813014 3.912256 4.670203 18 C 6.661860 4.379516 4.266504 3.668015 4.343731 19 C 10.360907 8.962769 8.925023 8.915561 9.256360 20 C 7.374855 5.359810 5.279498 4.930516 5.474343 21 C 8.368723 6.405245 6.525915 6.142993 6.763848 22 C 9.246636 7.484590 7.592202 7.340617 7.878812 23 C 9.242895 7.673285 7.625202 7.538687 7.927448 24 C 8.352175 6.826700 6.592805 6.594152 6.866887 25 C 7.375545 5.627573 5.337014 5.232401 5.557440 26 C 3.298165 2.514033 1.523567 2.534571 2.995633 27 C 3.710395 3.580682 2.532166 3.620004 3.662515 28 C 4.375660 4.720968 3.806714 4.767386 4.656428 29 C 4.688522 5.079996 4.350247 5.121798 5.096048 30 C 4.363241 4.392026 3.848215 4.420227 4.637414 31 C 3.672799 3.108373 2.562052 3.123250 3.615750 32 H 3.129313 4.453988 5.212204 6.623387 7.622725 33 H 1.081194 2.858399 3.576236 4.862505 5.899881 34 H 4.366788 2.653892 1.922023 2.480059 3.073655 35 H 4.908386 2.738594 2.167765 1.093678 2.154428 36 H 8.123988 5.740241 5.872315 4.948580 5.669753 37 H 8.615874 6.560159 6.818610 6.309546 7.041516 38 H 10.087212 8.347739 8.555184 8.272378 8.857751 39 H 8.597722 7.282548 6.933633 7.070186 7.209468 40 H 6.820365 5.136486 4.617549 4.606838 4.785561 41 H 3.993794 3.820290 2.723202 3.860301 3.814273 42 H 5.520897 6.127855 5.434079 6.172880 6.060659 43 H 5.014862 5.072949 4.697427 5.095104 5.350763 44 H 2.726356 1.091399 2.187958 2.814950 4.224996 45 H 3.301553 1.091499 2.176595 2.730016 4.173128 46 H 6.055752 4.217260 2.780180 2.167488 1.092404 47 H 6.834434 4.708820 3.511356 2.171037 1.093014 48 H 5.861766 4.237487 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860787 6.241047 5.752081 10.290035 6.760418 27 C 4.869610 7.232939 6.550388 10.525396 7.367870 28 C 6.123986 8.525266 7.902968 11.860778 8.747637 29 C 6.573555 8.983446 8.548521 12.909417 9.544148 30 C 5.868161 8.211958 7.959618 12.727796 9.090935 31 C 4.526459 6.850065 6.606928 11.486444 7.762236 32 H 6.751983 7.919946 7.032505 8.868933 7.123446 33 H 5.723517 7.622183 7.212800 11.277769 8.073472 34 H 2.436187 4.184683 3.169492 7.100529 3.779844 35 H 2.118643 4.260395 4.329887 9.798368 5.699542 36 H 3.490157 1.080555 2.214651 6.603663 2.938675 37 H 4.826330 2.738688 2.728249 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631995 2.674342 3.407062 40 H 3.777509 4.032291 2.684770 4.592372 2.151113 41 H 4.887102 7.130756 6.272188 9.761642 6.902994 42 H 7.638116 10.050435 9.625273 13.927473 10.614799 43 H 6.513108 8.771924 8.661004 13.621285 9.867024 44 H 3.381925 5.137863 5.005706 9.878804 6.125884 45 H 2.550385 3.917353 3.530026 8.124249 4.475597 46 H 2.764064 4.794657 4.184803 8.566134 5.079885 47 H 2.689893 4.481076 4.392496 9.426421 5.577322 48 H 3.434239 5.704170 5.400074 10.234690 6.522225 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033771 9.075254 9.029442 7.920549 6.709398 27 C 8.700366 9.608564 9.363325 8.141096 7.055672 28 C 10.083179 10.991804 10.722626 9.478801 8.417612 29 C 10.843156 11.851445 11.708751 10.519747 9.377252 30 C 10.324446 11.432518 11.452545 10.358155 9.126899 31 C 8.970365 10.102092 10.183125 9.140826 7.877977 32 H 7.901997 8.349405 8.074883 7.306847 6.800011 33 H 9.095422 10.057620 10.110024 9.201411 8.145109 34 H 5.110574 6.003478 5.847811 4.729483 3.537601 35 H 6.800731 8.070150 8.398353 7.541222 6.166400 36 H 2.928707 4.249049 5.271934 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253176 9.046723 8.670181 7.395956 6.411839 42 H 11.920644 12.917980 12.746554 11.537067 10.416424 43 H 11.053948 12.214237 12.317439 11.269088 10.005224 44 H 7.092559 8.250072 8.560354 7.781426 6.545128 45 H 5.418964 6.519366 6.815942 6.094599 4.903507 46 H 6.435294 7.421502 7.300192 6.144115 4.914726 47 H 6.773066 7.928174 8.083031 7.119459 5.808733 48 H 7.826872 8.928792 8.928325 7.816198 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395915 2.380306 2.723563 2.395385 1.384899 32 H 5.632348 5.619122 6.445064 7.211804 7.222872 33 H 3.133950 3.638449 4.047243 4.051560 3.593587 34 H 3.193905 3.608856 4.993659 5.875488 5.632471 35 H 2.760416 4.038211 4.995290 5.051061 4.098002 36 H 7.295015 8.309024 9.596137 10.023518 9.207208 37 H 8.337187 9.144809 10.514351 11.160473 10.517367 38 H 10.054497 10.633243 12.018592 12.848764 12.383756 39 H 8.143519 8.179306 9.463105 10.596736 10.577002 40 H 5.888132 6.118054 7.457740 8.466627 8.308283 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411299 3.870226 3.380502 2.164484 1.084442 44 H 2.736131 3.983714 4.921165 4.976803 4.043487 45 H 3.459560 4.486995 5.711447 6.133495 5.428813 46 H 3.321163 3.652276 4.735096 5.441106 5.223925 47 H 4.005069 4.724221 5.637666 5.959452 5.405804 48 H 2.663181 3.187433 3.925588 4.235475 3.849018 31 32 33 34 35 31 C 0.000000 32 H 6.483072 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432178 4.992601 4.943483 0.000000 35 H 2.826893 7.117662 4.779482 3.483024 0.000000 36 H 7.847491 8.722845 8.547665 5.226740 5.203740 37 H 9.140227 8.363614 9.278214 5.640298 6.814237 38 H 11.037450 9.107741 10.902331 7.027932 8.939598 39 H 9.436729 7.355945 9.471071 5.015975 8.079451 40 H 7.118473 6.432064 7.550283 2.749092 5.623588 41 H 3.368667 5.273155 4.193615 3.168528 4.519165 42 H 3.389583 7.994734 4.818581 6.929463 6.058266 43 H 2.135477 8.013862 4.107960 6.553554 4.569812 44 H 2.800655 5.152355 2.688984 3.638212 2.564086 45 H 4.101933 4.590907 3.792125 2.551068 3.022434 46 H 4.247332 7.394404 6.229628 2.649468 3.061933 47 H 4.426936 8.580165 6.823553 3.884172 2.514479 48 H 3.065673 7.872793 5.720522 3.745643 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306856 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300253 4.958166 4.303582 0.000000 40 H 4.761549 4.298864 4.957516 2.473737 0.000000 41 H 8.207771 8.808566 10.093129 7.332165 5.429169 42 H 11.086564 12.243686 13.920547 11.572729 9.485713 43 H 9.717759 11.163467 13.134138 11.540344 9.228537 44 H 6.028961 7.106450 9.059740 8.294943 6.099167 45 H 4.822911 5.523257 7.340162 6.664951 4.587895 46 H 5.806158 6.871094 8.446843 6.371404 4.035804 47 H 5.371783 6.958765 8.857348 7.538860 5.152536 48 H 6.700823 8.106802 9.918429 8.081801 5.696716 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469433 5.976528 4.522276 0.000000 45 H 4.562967 7.192365 6.079106 1.773114 0.000000 46 H 3.491166 6.396888 6.059441 4.762529 4.399948 47 H 4.892504 6.874096 5.986102 4.910845 4.820456 48 H 3.549987 5.132957 4.547084 4.414831 4.733946 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307190 0.0724262 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9920933091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000041 -0.000008 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3612 3365. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1845. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2354 1318. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 -0.000000242 -0.000000362 2 9 0.000000464 0.000000201 0.000000484 3 9 0.000000504 0.000001024 0.000000224 4 8 0.000000195 -0.000000105 0.000000346 5 7 -0.000000082 0.000000256 0.000000480 6 7 -0.000000004 -0.000000025 0.000000592 7 7 -0.000000041 0.000000187 0.000000928 8 7 -0.000000182 -0.000000054 -0.000000287 9 7 -0.000000470 -0.000001123 -0.000000597 10 6 -0.000000078 0.000000065 0.000000864 11 6 -0.000000058 0.000000195 0.000000722 12 6 -0.000000158 -0.000000214 0.000000164 13 6 0.000000113 0.000000184 0.000000071 14 6 0.000000288 0.000000264 -0.000000188 15 6 0.000000211 0.000000310 -0.000000450 16 6 0.000000149 -0.000000137 -0.000000325 17 6 -0.000000202 -0.000000541 -0.000000348 18 6 -0.000000145 -0.000000578 -0.000000304 19 6 -0.000000195 -0.000000929 -0.000000377 20 6 -0.000000136 -0.000000582 -0.000000373 21 6 -0.000000264 -0.000000888 -0.000000442 22 6 -0.000000308 -0.000000966 -0.000000519 23 6 -0.000000347 -0.000000871 -0.000000509 24 6 -0.000000224 -0.000000582 -0.000000398 25 6 -0.000000120 -0.000000435 -0.000000340 26 6 -0.000000176 0.000000637 0.000000013 27 6 0.000000327 0.000000695 0.000000108 28 6 0.000000230 0.000000907 0.000000453 29 6 0.000000412 0.000001002 0.000000215 30 6 0.000000330 0.000000784 0.000000351 31 6 0.000000053 0.000000507 0.000000576 32 1 -0.000000154 0.000000012 0.000000903 33 1 0.000000052 0.000000390 0.000000782 34 1 -0.000000091 0.000000223 -0.000000073 35 1 0.000000053 0.000000355 -0.000000229 36 1 -0.000000238 -0.000000740 -0.000000489 37 1 -0.000000347 -0.000000965 -0.000000409 38 1 -0.000000414 -0.000001193 -0.000000485 39 1 -0.000000146 -0.000000508 -0.000000427 40 1 -0.000000054 -0.000000303 -0.000000371 41 1 0.000000165 0.000000686 0.000000079 42 1 0.000000426 0.000001186 0.000000402 43 1 0.000000283 0.000000874 0.000000403 44 1 -0.000000111 0.000000184 0.000000218 45 1 -0.000000150 -0.000000230 0.000000233 46 1 0.000000172 0.000000320 -0.000000440 47 1 0.000000177 0.000000262 -0.000000547 48 1 0.000000270 0.000000503 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001193 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001161 RMS 0.000000146 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -1.96D-11 DEPred=-2.42D-11 R= 8.07D-01 Trust test= 8.07D-01 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.54661869D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06245 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95571 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.282935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963364 7.974706 6.690765 2 9 0 -2.005713 10.809879 2.800688 3 9 0 2.376877 9.376347 -0.045215 4 8 0 1.082210 8.429162 4.468249 5 7 0 1.113723 11.197471 5.094415 6 7 0 2.110721 10.925717 5.960580 7 7 0 2.709673 12.600573 4.564307 8 7 0 -0.487479 7.381430 6.489833 9 7 0 3.762014 4.214140 11.976207 10 6 0 3.041265 11.791826 5.602536 11 6 0 1.488464 12.192839 4.270736 12 6 0 -0.111225 10.433400 5.111888 13 6 0 -0.056022 9.193830 4.178891 14 6 0 -1.351079 8.339120 4.375555 15 6 0 -1.359630 7.114138 3.454094 16 6 0 -1.472865 7.892057 5.805474 17 6 0 -2.183140 7.278354 8.048184 18 6 0 -0.863334 7.033944 7.768631 19 6 0 2.979129 4.695352 11.264641 20 6 0 0.124101 6.441115 8.680369 21 6 0 -0.114189 6.366092 10.060066 22 6 0 0.815952 5.792529 10.910350 23 6 0 2.015205 5.286079 10.390445 24 6 0 2.268732 5.363309 9.014991 25 6 0 1.329043 5.936206 8.173050 26 6 0 0.063086 9.648902 2.729762 27 6 0 1.179773 9.297356 1.971184 28 6 0 1.290963 9.730391 0.659117 29 6 0 0.322963 10.513898 0.051128 30 6 0 -0.795768 10.871917 0.795766 31 6 0 -0.904816 10.438420 2.106542 32 1 0 3.992231 11.845006 6.115394 33 1 0 0.847756 12.585379 3.493314 34 1 0 0.913504 7.994723 5.326206 35 1 0 -2.211893 8.970714 4.138445 36 1 0 -2.733196 7.070692 8.954779 37 1 0 -1.027595 6.774989 10.479592 38 1 0 0.624863 5.741243 11.976803 39 1 0 3.197440 4.972032 8.613624 40 1 0 1.520219 5.990325 7.107177 41 1 0 1.956277 8.687231 2.415410 42 1 0 0.444769 10.833866 -0.977532 43 1 0 -1.585675 11.482743 0.372736 44 1 0 -0.939445 11.086314 4.830984 45 1 0 -0.257535 10.108599 6.143618 46 1 0 -0.475107 6.499509 3.636295 47 1 0 -2.250835 6.507577 3.634414 48 1 0 -1.360409 7.421567 2.405475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907953 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638187 4.240736 4.790060 0.000000 5 N 5.436653 3.891309 5.597128 2.838417 0.000000 6 N 5.915064 5.190700 6.208137 3.085073 1.348369 7 N 7.622587 5.343389 5.635076 4.478676 2.190152 8 N 2.553890 5.260142 7.408852 2.765587 4.367289 9 N 9.343900 12.687025 13.156047 9.017605 10.155758 10 C 7.197932 5.855472 6.178433 4.053642 2.080111 11 C 6.593024 4.035206 5.229659 3.790688 1.345227 12 C 4.083225 3.012054 5.822690 2.419819 1.443817 13 C 4.030932 2.883116 4.878051 1.401434 2.494206 14 C 2.844724 3.002233 5.875092 2.436718 3.842158 15 C 3.713297 3.808263 5.596806 2.953029 5.047944 16 C 1.735557 4.222127 7.159203 2.933438 4.256971 17 C 1.713547 6.327667 9.523572 4.980241 5.912152 18 C 2.541054 6.343751 8.777357 4.077290 5.328709 19 C 8.184604 11.570419 12.255091 7.983144 9.155817 20 C 3.980310 7.628424 9.477678 4.755235 6.038323 21 C 4.696554 8.719155 10.834377 6.079148 7.036169 22 C 6.070422 9.944959 11.632052 6.965873 7.945261 23 C 6.760362 10.211981 11.214459 6.769184 7.987813 24 C 6.292555 9.303417 9.909767 5.610718 7.123371 25 C 4.977691 7.983456 8.970641 4.472282 6.099612 26 C 5.258506 2.373358 3.623314 2.355571 3.015541 27 C 6.417899 3.622585 2.346308 2.645489 3.656414 28 C 7.586996 4.076726 1.341879 4.030666 4.674998 29 C 7.831490 3.615304 2.349865 4.943030 5.150468 30 C 6.916886 2.342547 3.606890 4.793848 4.714925 31 C 5.596660 1.353438 4.065411 3.682804 3.684839 32 H 7.980638 6.930663 6.830574 4.780094 3.122100 33 H 6.782819 3.431387 5.015704 4.275466 2.135545 34 H 4.110052 4.777569 5.736071 0.976365 3.217360 35 H 2.840964 2.283557 6.222889 3.354573 4.114857 36 H 2.448669 7.237651 10.603243 6.044147 6.836045 37 H 4.420604 8.729411 11.363496 6.582082 7.289974 38 H 6.768008 10.807964 12.681185 7.988270 8.796402 39 H 7.118212 9.743894 9.749194 5.797420 7.448677 40 H 4.920740 7.362482 7.959630 3.619906 5.597394 41 H 6.556617 4.511257 2.589683 2.246050 3.766732 42 H 8.865266 4.503375 2.593573 5.987108 6.119497 43 H 7.356755 2.554237 4.507039 5.763262 5.446318 44 H 4.151763 2.309859 6.139975 3.358440 2.072981 45 H 3.489180 3.837070 6.765942 2.724387 2.041280 46 H 4.206830 4.649762 5.473895 2.615520 5.169269 47 H 3.464310 4.389190 6.571547 3.936618 5.953735 48 H 4.608593 3.471782 4.877945 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162958 11.241705 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927965 0.000000 11 C 2.201903 1.320524 5.654945 11.322674 2.084633 12 C 2.428930 3.599160 3.369691 10.039922 3.467600 13 C 3.296759 4.404942 2.968401 10.008638 4.285969 14 C 4.602917 5.889424 2.476519 10.046347 5.720082 15 C 5.731836 6.920460 3.169827 10.357008 6.772329 16 C 4.697790 6.419053 1.303868 8.888699 5.968814 17 C 6.008210 8.025150 2.305287 7.756521 7.324413 18 C 5.221106 7.349927 1.377439 6.859216 6.524975 19 C 8.228283 10.366273 6.483146 1.162239 9.078725 20 C 5.608526 7.846405 2.461030 5.390397 6.827372 21 C 6.522743 8.777603 3.730525 4.829850 7.698380 22 C 7.247500 9.497784 4.874885 3.508082 8.313632 23 C 7.172053 9.376993 5.086128 2.591339 8.142581 24 C 6.347816 8.507703 4.248051 3.509883 7.318982 25 C 5.513734 7.703438 2.867341 4.832066 6.620237 26 C 4.032525 4.368334 4.425234 11.345283 4.659882 27 C 4.408345 4.469466 5.183502 11.515535 4.782703 28 C 5.496028 5.049871 6.532820 12.830107 5.634755 29 C 6.187674 5.515377 7.205977 13.918389 6.311925 30 C 5.926709 5.429390 6.685876 13.787735 6.218849 31 C 4.917777 4.876479 5.360280 12.567070 5.442907 32 H 2.099795 2.149816 6.334944 9.624564 1.081753 33 H 3.230629 2.148021 6.151672 12.269068 3.144841 34 H 3.229006 5.002056 1.921695 8.162679 4.361389 35 H 5.082047 6.130175 3.320911 10.942718 6.139862 36 H 6.876771 8.915192 3.348994 7.712112 8.177471 37 H 6.891954 9.104680 4.071568 5.633662 8.093822 38 H 8.079695 10.312223 5.833897 3.489092 9.114814 39 H 6.608022 8.650406 4.888181 3.492866 7.456583 40 H 5.101125 7.181670 2.519353 5.646940 6.183441 41 H 4.195582 4.527649 4.927270 10.708785 4.579681 42 H 7.135912 6.242037 8.279490 14.920598 7.138401 43 H 6.722918 6.104820 7.446185 14.699350 6.989628 44 H 3.256576 3.959818 4.084387 10.971996 4.115712 45 H 2.511936 4.184315 2.758657 9.215232 3.742741 46 H 5.628510 6.944568 2.986741 9.629654 6.651285 47 H 6.629795 7.911760 3.467919 10.535641 7.733247 48 H 6.080015 6.931683 4.176793 11.319263 6.978187 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374600 1.552438 0.000000 14 C 4.788021 2.542721 1.564091 0.000000 15 C 5.879775 3.914626 2.559266 1.532888 0.000000 16 C 5.442574 2.965391 2.519490 1.503118 2.479308 17 C 7.204301 4.782152 4.813014 3.912257 4.670203 18 C 6.661863 4.379526 4.266508 3.668016 4.343727 19 C 10.360942 8.962803 8.925038 8.915562 9.256349 20 C 7.374868 5.359829 5.279506 4.930517 5.474336 21 C 8.368741 6.405268 6.525925 6.142995 6.763841 22 C 9.246660 7.484617 7.592215 7.340619 7.878804 23 C 9.242924 7.673316 7.625215 7.538689 7.927438 24 C 8.352201 6.826729 6.592817 6.594153 6.866876 25 C 7.375563 5.627596 5.337024 5.232401 5.557430 26 C 3.298169 2.514031 1.523566 2.534567 2.995632 27 C 3.710397 3.580683 2.532168 3.620004 3.662517 28 C 4.375665 4.720967 3.806715 4.767383 4.656428 29 C 4.688531 5.079990 4.350246 5.121792 5.096045 30 C 4.363252 4.392017 3.848212 4.420217 4.637408 31 C 3.672807 3.108363 2.562047 3.123240 3.615744 32 H 3.129314 4.453988 5.212209 6.623386 7.622732 33 H 1.081194 2.858399 3.576232 4.862504 5.899879 34 H 4.366781 2.653892 1.922022 2.480057 3.073657 35 H 4.908384 2.738585 2.167763 1.093678 2.154428 36 H 8.123981 5.740239 5.872315 4.948580 5.669753 37 H 8.615889 6.560179 6.818620 6.309549 7.041511 38 H 10.087238 8.347767 8.555197 8.272380 8.857743 39 H 8.597751 7.282578 6.933646 7.070186 7.209455 40 H 6.820381 5.136507 4.617558 4.606837 4.785551 41 H 3.993791 3.820297 2.723207 3.860306 3.814279 42 H 5.520908 6.127850 5.434079 6.172874 6.060655 43 H 5.014874 5.072937 4.697422 5.095092 5.350755 44 H 2.726356 1.091399 2.187957 2.814948 4.224993 45 H 3.301555 1.091499 2.176594 2.730007 4.173122 46 H 6.055752 4.217260 2.780182 2.167488 1.092404 47 H 6.834433 4.708816 3.511355 2.171037 1.093014 48 H 5.861767 4.237484 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860785 6.241045 5.752084 10.290050 6.760425 27 C 4.869613 7.232944 6.550398 10.525420 7.367884 28 C 6.123987 8.525268 7.902975 11.860804 8.747650 29 C 6.573550 8.983441 8.548523 12.909438 9.544156 30 C 5.868151 8.211946 7.959613 12.727810 9.090936 31 C 4.526449 6.850054 6.606922 11.486454 7.762236 32 H 6.751972 7.919924 7.032498 8.868973 7.123452 33 H 5.723516 7.622184 7.212808 11.277802 8.073487 34 H 2.436184 4.184680 3.169493 7.100540 3.779849 35 H 2.118643 4.260396 4.329889 9.798372 5.699545 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826332 2.738687 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887111 7.130768 6.272204 9.761671 6.903015 42 H 7.638110 10.050429 9.625274 13.927496 10.614807 43 H 6.513094 8.771907 8.660996 13.621296 9.867021 44 H 3.381928 5.137870 5.005722 9.878844 6.125909 45 H 2.550377 3.917347 3.530036 8.124291 4.475621 46 H 2.764064 4.794658 4.184799 8.566119 5.079876 47 H 2.689893 4.481076 4.392490 9.426402 5.577311 48 H 3.434239 5.704170 5.400072 10.234679 6.522219 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033780 9.075266 9.029455 7.920561 6.709408 27 C 8.700382 9.608583 9.363346 8.141116 7.055690 28 C 10.083194 10.991823 10.722649 9.478822 8.417630 29 C 10.843166 11.851459 11.708769 10.519764 9.377265 30 C 10.324449 11.432525 11.452555 10.358165 9.126905 31 C 8.970367 10.102097 10.183132 9.140833 7.877980 32 H 7.902001 8.349421 8.074913 7.306881 6.800032 33 H 9.095444 10.057646 10.110052 9.201434 8.145126 34 H 5.110579 6.003485 5.847821 4.729495 3.537611 35 H 6.800736 8.070155 8.398357 7.541225 6.166401 36 H 2.928706 4.249048 5.271934 5.285647 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253198 9.046748 8.670207 7.395983 6.411863 42 H 11.920654 12.917995 12.746573 11.537086 10.416438 43 H 11.053947 12.214240 12.317446 11.269095 10.005226 44 H 7.092589 8.250106 8.560390 7.781458 6.545155 45 H 5.418991 6.519399 6.815980 6.094635 4.903538 46 H 6.435285 7.421491 7.300178 6.144100 4.914714 47 H 6.773055 7.928160 8.083014 7.119441 5.808718 48 H 7.826867 8.928785 8.928316 7.816187 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826806 2.429139 1.385842 0.000000 30 C 2.444122 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632367 5.619156 6.445107 7.211844 7.222900 33 H 3.133946 3.638435 4.047229 4.051554 3.593590 34 H 3.193907 3.608867 4.993670 5.875494 5.632472 35 H 2.760409 4.038206 4.995281 5.051047 4.097985 36 H 7.295012 8.309028 9.596138 10.023512 9.207194 37 H 8.337196 9.144824 10.514364 11.160480 10.517369 38 H 10.054510 10.633263 12.018611 12.848779 12.383763 39 H 8.143532 8.179328 9.463129 10.596756 10.577015 40 H 5.888140 6.118070 7.457757 8.466639 8.308288 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736121 3.983705 4.921151 4.976783 4.043463 45 H 3.459558 4.487001 5.711449 6.133489 5.428801 46 H 3.321165 3.652283 4.735103 5.441109 5.223924 47 H 4.005066 4.724222 5.637665 5.959446 5.405794 48 H 2.663179 3.187431 3.925585 4.235471 3.849013 31 32 33 34 35 31 C 0.000000 32 H 6.483090 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432175 4.992600 4.943474 0.000000 35 H 2.826878 7.117657 4.779482 3.483021 0.000000 36 H 7.847478 8.722818 8.547666 5.226738 5.203740 37 H 9.140228 8.363609 9.278236 5.640301 6.814244 38 H 11.037456 9.107756 10.902361 7.027939 8.939604 39 H 9.436737 7.355991 9.471095 5.015989 8.079453 40 H 7.118475 6.432089 7.550295 2.749104 5.623588 41 H 3.368667 5.273190 4.193597 3.168545 4.519165 42 H 3.389583 7.994779 4.818574 6.929470 6.058251 43 H 2.135477 8.013887 4.107967 6.553552 4.569792 44 H 2.800634 5.152354 2.688986 3.638213 2.564078 45 H 4.101919 4.590907 3.792127 2.551071 3.022419 46 H 4.247330 7.394415 6.229625 2.649473 3.061933 47 H 4.426927 8.580168 6.823551 3.884174 2.514479 48 H 3.065669 7.872805 5.720520 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306853 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473737 0.000000 41 H 8.207783 8.808586 10.093154 7.332192 5.429193 42 H 11.086557 12.243693 13.920562 11.572751 9.485726 43 H 9.717739 11.163464 13.134141 11.540354 9.228539 44 H 6.028967 7.106480 9.059777 8.294975 6.099188 45 H 4.822903 5.523279 7.340195 6.664990 4.587923 46 H 5.806159 6.871087 8.446832 6.371388 4.035791 47 H 5.371783 6.958756 8.857334 7.538842 5.152522 48 H 6.700823 8.106799 9.918422 8.081789 5.696707 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469430 5.976507 4.522250 0.000000 45 H 4.562981 7.192359 6.079088 1.773115 0.000000 46 H 3.491177 6.396892 6.059439 4.762528 4.399947 47 H 4.892511 6.874089 5.986089 4.910840 4.820447 48 H 3.549988 5.132952 4.547079 4.414824 4.733939 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307195 0.0724260 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9915094321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000031 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1725 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3636 725. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000156 -0.000000420 -0.000000356 2 9 -0.000000113 0.000000615 -0.000000086 3 9 0.000000314 0.000001089 0.000000375 4 8 -0.000000057 0.000000485 -0.000000289 5 7 -0.000000029 -0.000000027 0.000000624 6 7 -0.000000191 -0.000000089 0.000000530 7 7 -0.000000031 0.000000275 0.000000915 8 7 0.000000070 -0.000000332 -0.000000287 9 7 -0.000000326 -0.000001025 -0.000000496 10 6 -0.000000125 0.000000041 0.000000743 11 6 0.000000000 0.000000289 0.000000786 12 6 0.000000062 0.000000319 0.000000463 13 6 0.000000051 0.000000326 0.000000124 14 6 -0.000000116 0.000000013 -0.000000131 15 6 0.000000175 0.000000297 -0.000000327 16 6 -0.000000170 -0.000000067 -0.000000204 17 6 -0.000000132 -0.000000519 -0.000000449 18 6 -0.000000115 -0.000000363 -0.000000398 19 6 -0.000000273 -0.000001169 -0.000000430 20 6 -0.000000234 -0.000000613 -0.000000411 21 6 -0.000000324 -0.000000804 -0.000000446 22 6 -0.000000488 -0.000000937 -0.000000369 23 6 -0.000000284 -0.000000783 -0.000000475 24 6 -0.000000125 -0.000000587 -0.000000584 25 6 -0.000000183 -0.000000476 -0.000000449 26 6 0.000000586 0.000000322 0.000000304 27 6 0.000000136 0.000000623 0.000000333 28 6 0.000000420 0.000000877 0.000000183 29 6 0.000000289 0.000000974 0.000000495 30 6 0.000000237 0.000000847 0.000000365 31 6 0.000000252 0.000000680 0.000000011 32 1 -0.000000132 -0.000000047 0.000000863 33 1 0.000000020 0.000000365 0.000000789 34 1 0.000000154 -0.000000129 -0.000000043 35 1 0.000000130 -0.000000023 0.000000014 36 1 -0.000000219 -0.000000715 -0.000000509 37 1 -0.000000310 -0.000000952 -0.000000429 38 1 -0.000000409 -0.000001172 -0.000000460 39 1 -0.000000107 -0.000000492 -0.000000423 40 1 -0.000000045 -0.000000241 -0.000000371 41 1 0.000000284 0.000000518 0.000000228 42 1 0.000000430 0.000001175 0.000000442 43 1 0.000000327 0.000000880 0.000000375 44 1 0.000000119 -0.000000045 0.000000538 45 1 -0.000000043 -0.000000054 0.000000266 46 1 0.000000214 0.000000304 -0.000000423 47 1 0.000000213 0.000000255 -0.000000583 48 1 0.000000256 0.000000513 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001175 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001208 RMS 0.000000155 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 5.59D-11 DEPred=-2.28D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00232 0.00317 0.00355 0.00462 0.00791 Eigenvalues --- 0.00957 0.00986 0.01146 0.01472 0.01657 Eigenvalues --- 0.01805 0.01903 0.02038 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02184 0.02195 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02263 0.02270 0.02292 0.02296 0.02425 Eigenvalues --- 0.02478 0.02506 0.03155 0.04631 0.04747 Eigenvalues --- 0.04908 0.05043 0.05503 0.05571 0.05596 Eigenvalues --- 0.05718 0.06021 0.06092 0.06671 0.07325 Eigenvalues --- 0.07592 0.08488 0.08857 0.09821 0.12758 Eigenvalues --- 0.15167 0.15338 0.15820 0.15915 0.15948 Eigenvalues --- 0.15970 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16042 0.16053 0.16148 0.17053 0.18697 Eigenvalues --- 0.19178 0.19568 0.20900 0.21844 0.22120 Eigenvalues --- 0.22358 0.22814 0.23009 0.23481 0.23847 Eigenvalues --- 0.24107 0.24513 0.24750 0.24914 0.25018 Eigenvalues --- 0.25071 0.25343 0.25748 0.25987 0.26932 Eigenvalues --- 0.27234 0.28672 0.29481 0.30458 0.31096 Eigenvalues --- 0.32909 0.33678 0.34454 0.34508 0.34529 Eigenvalues --- 0.34666 0.34728 0.34785 0.34848 0.35355 Eigenvalues --- 0.35420 0.35463 0.35485 0.35503 0.35512 Eigenvalues --- 0.35735 0.35920 0.36026 0.36655 0.37152 Eigenvalues --- 0.39709 0.41009 0.41669 0.42343 0.42518 Eigenvalues --- 0.42906 0.44196 0.45467 0.45757 0.46644 Eigenvalues --- 0.46876 0.47054 0.47083 0.47614 0.47877 Eigenvalues --- 0.48090 0.48695 0.49430 0.51361 0.51765 Eigenvalues --- 0.52867 0.54009 0.54341 0.56705 0.59749 Eigenvalues --- 0.64226 0.67775 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.99450573D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32353175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95571 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87116 -0.00000 0.00000 -0.00001 -0.00001 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89045 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 -0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 -0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 -0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 -0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 -0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 -0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11194 -0.00000 0.00000 -0.00000 -0.00000 -3.11195 D5 1.26012 0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57247 0.00000 0.00000 0.00001 0.00001 -1.57246 D15 2.56492 0.00000 0.00000 0.00001 0.00001 2.56493 D16 0.52384 0.00000 0.00000 0.00001 0.00001 0.52385 D17 1.52623 0.00000 0.00000 0.00001 0.00001 1.52624 D18 -0.61957 -0.00000 0.00000 0.00001 0.00001 -0.61956 D19 -2.66064 0.00000 0.00000 0.00001 0.00001 -2.66063 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 -0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01334 D29 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1.34150 0.00000 0.00000 0.00001 0.00001 1.34151 D67 0.30085 0.00000 0.00000 0.00001 0.00001 0.30086 D68 -2.86758 0.00000 0.00000 0.00001 0.00001 -2.86757 D69 -0.01272 -0.00000 0.00000 -0.00000 -0.00000 -0.01272 D70 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D71 3.10374 0.00000 0.00000 -0.00000 -0.00000 3.10374 D72 -0.02226 -0.00000 0.00000 -0.00000 -0.00000 -0.02226 D73 2.87518 -0.00000 0.00000 -0.00001 -0.00001 2.87517 D74 -0.26813 0.00000 0.00000 -0.00001 -0.00001 -0.26814 D75 -0.28280 -0.00000 0.00000 -0.00001 -0.00001 -0.28281 D76 2.85707 0.00000 0.00000 -0.00001 -0.00001 2.85706 D77 3.12930 0.00000 0.00000 0.00000 0.00000 3.12930 D78 -0.03126 0.00000 0.00000 0.00000 0.00000 -0.03126 D79 -0.01059 0.00000 0.00000 -0.00000 -0.00000 -0.01059 D80 3.11204 -0.00000 0.00000 -0.00000 -0.00000 3.11204 D81 -3.13240 -0.00000 0.00000 -0.00000 -0.00000 -3.13241 D82 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D83 0.00751 -0.00000 0.00000 0.00000 0.00000 0.00751 D84 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D85 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.963760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963383 7.974670 6.690755 2 9 0 -2.005711 10.809900 2.800684 3 9 0 2.376885 9.376344 -0.045197 4 8 0 1.082196 8.429147 4.468241 5 7 0 1.113729 11.197453 5.094421 6 7 0 2.110742 10.925682 5.960563 7 7 0 2.709674 12.600558 4.564304 8 7 0 -0.487491 7.381424 6.489828 9 7 0 3.762038 4.214202 11.976212 10 6 0 3.041282 11.791793 5.602513 11 6 0 1.488457 12.192834 4.270750 12 6 0 -0.111221 10.433385 5.111905 13 6 0 -0.056032 9.193824 4.178895 14 6 0 -1.351094 8.339117 4.375553 15 6 0 -1.359647 7.114141 3.454083 16 6 0 -1.472880 7.892044 5.805469 17 6 0 -2.183154 7.278324 8.048174 18 6 0 -0.863345 7.033931 7.768624 19 6 0 2.979146 4.695397 11.264643 20 6 0 0.124096 6.441114 8.680363 21 6 0 -0.114192 6.366098 10.060061 22 6 0 0.815956 5.792548 10.910348 23 6 0 2.015214 5.286108 10.390445 24 6 0 2.268739 5.363332 9.014990 25 6 0 1.329043 5.936214 8.173046 26 6 0 0.063082 9.648906 2.729768 27 6 0 1.179769 9.297354 1.971195 28 6 0 1.290971 9.730394 0.659130 29 6 0 0.322981 10.513913 0.051140 30 6 0 -0.795751 10.871938 0.795773 31 6 0 -0.904811 10.438435 2.106546 32 1 0 3.992260 11.844960 6.115353 33 1 0 0.847735 12.585388 3.493347 34 1 0 0.913493 7.994702 5.326196 35 1 0 -2.211906 8.970713 4.138448 36 1 0 -2.733209 7.070652 8.954767 37 1 0 -1.027600 6.774990 10.479586 38 1 0 0.624869 5.741268 11.976802 39 1 0 3.197451 4.972063 8.613624 40 1 0 1.520217 5.990329 7.107173 41 1 0 1.956265 8.687219 2.415422 42 1 0 0.444796 10.833885 -0.977518 43 1 0 -1.585650 11.482772 0.372741 44 1 0 -0.939443 11.086304 4.831019 45 1 0 -0.257517 10.108575 6.143634 46 1 0 -0.475125 6.499509 3.636279 47 1 0 -2.250854 6.507581 3.634399 48 1 0 -1.360427 7.421578 2.405467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907985 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638192 4.240743 4.790044 0.000000 5 N 5.436677 3.891314 5.597113 2.838418 0.000000 6 N 5.915099 5.190705 6.208094 3.085064 1.348369 7 N 7.622612 5.343376 5.635051 4.478681 2.190152 8 N 2.553891 5.260154 7.408840 2.765584 4.367282 9 N 9.343900 12.687020 13.156012 9.017591 10.155708 10 C 7.197965 5.855467 6.178386 4.053638 2.080111 11 C 6.593043 4.035196 5.229658 3.790698 1.345227 12 C 4.083244 3.012075 5.822689 2.419818 1.443817 13 C 4.030939 2.883126 4.878048 1.401433 2.494205 14 C 2.844725 3.002250 5.875091 2.436718 3.842162 15 C 3.713290 3.808276 5.596803 2.953024 5.047944 16 C 1.735557 4.222147 7.159199 2.933440 4.256978 17 C 1.713547 6.327691 9.523566 4.980243 5.912163 18 C 2.541054 6.343766 8.777345 4.077289 5.328706 19 C 8.184604 11.570417 12.255059 7.983132 9.155773 20 C 3.980310 7.628433 9.477660 4.755229 6.038305 21 C 4.696554 8.719161 10.834357 6.079142 7.036147 22 C 6.070422 9.944962 11.632027 6.965865 7.945230 23 C 6.760362 10.211982 11.214431 6.769174 7.987775 24 C 6.292555 9.303420 9.909740 5.610707 7.123334 25 C 4.977691 7.983463 8.970618 4.472274 6.099585 26 C 5.258515 2.373361 3.623314 2.355567 3.015533 27 C 6.417901 3.622586 2.346308 2.645476 3.656403 28 C 7.587002 4.076727 1.341878 4.030653 4.674985 29 C 7.831503 3.615303 2.349865 4.943020 5.150456 30 C 6.916907 2.342546 3.606890 4.793843 4.714917 31 C 5.596680 1.353438 4.065411 3.682803 3.684835 32 H 7.980676 6.930658 6.830510 4.780087 3.122100 33 H 6.782828 3.431369 5.015731 4.275481 2.135545 34 H 4.110060 4.777583 5.736054 0.976366 3.217364 35 H 2.840966 2.283580 6.222896 3.354574 4.114863 36 H 2.448669 7.237677 10.603237 6.044149 6.836058 37 H 4.420602 8.729417 11.363477 6.582077 7.289957 38 H 6.768007 10.807965 12.681159 7.988262 8.796369 39 H 7.118213 9.743896 9.749164 5.797407 7.448636 40 H 4.920740 7.362491 7.959609 3.619897 5.597370 41 H 6.556611 4.511259 2.589683 2.246033 3.766720 42 H 8.865281 4.503373 2.593572 5.987097 6.119484 43 H 7.356781 2.554235 4.507039 5.763259 5.446311 44 H 4.151772 2.309889 6.139990 3.358440 2.072981 45 H 3.489212 3.837101 6.765934 2.724381 2.041279 46 H 4.206822 4.649772 5.473884 2.615513 5.169266 47 H 3.464298 4.389206 6.571545 3.936614 5.953737 48 H 4.608587 3.471789 4.877947 3.352109 5.254441 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426364 6.416297 0.000000 9 N 9.162902 11.241656 7.628250 0.000000 10 C 1.320702 1.357182 5.717598 9.927911 0.000000 11 C 2.201903 1.320524 5.654940 11.322627 2.084632 12 C 2.428929 3.599160 3.369677 10.039875 3.467599 13 C 3.296753 4.404941 2.968394 10.008619 4.285964 14 C 4.602921 5.889426 2.476518 10.046345 5.720085 15 C 5.731831 6.920458 3.169833 10.357026 6.772323 16 C 4.697803 6.419061 1.303868 8.888698 5.968827 17 C 6.008235 8.025166 2.305287 7.756522 7.324438 18 C 5.221111 7.349930 1.377438 6.859215 6.524983 19 C 8.228235 10.366231 6.483145 1.162239 9.078679 20 C 5.608514 7.846394 2.461029 5.390397 6.827364 21 C 6.522731 8.777588 3.730523 4.829850 7.698371 22 C 7.247475 9.497759 4.874884 3.508083 8.313610 23 C 7.172013 9.376960 5.086127 2.591339 8.142545 24 C 6.347773 8.507671 4.248051 3.509883 7.318943 25 C 5.513704 7.703418 2.867342 4.832066 6.620213 26 C 4.032506 4.368321 4.425230 11.345264 4.659862 27 C 4.408313 4.469450 5.183492 11.515508 4.782670 28 C 5.495992 5.049846 6.532812 12.830078 5.634713 29 C 6.187643 5.515346 7.205974 13.918363 6.311885 30 C 5.926689 5.429361 6.685879 13.787716 6.218819 31 C 4.917765 4.876459 5.360283 12.567055 5.442887 32 H 2.099795 2.149816 6.334946 9.624507 1.081753 33 H 3.230629 2.148021 6.151664 12.269023 3.144841 34 H 3.229005 5.002066 1.921693 8.162665 4.361392 35 H 5.082056 6.130177 3.320909 10.942712 6.139867 36 H 6.876800 8.915212 3.348993 7.712112 8.177501 37 H 6.891952 9.104670 4.071565 5.633663 8.093822 38 H 8.079672 10.312196 5.833895 3.489092 9.114793 39 H 6.607969 8.650368 4.888182 3.492866 7.456534 40 H 5.101092 7.181651 2.519355 5.646940 6.183415 41 H 4.195546 4.527642 4.927254 10.708754 4.579650 42 H 7.135879 6.242002 8.279487 14.920571 7.138357 43 H 6.722902 6.104789 7.446191 14.699334 6.989600 44 H 3.256578 3.959818 4.084366 10.971941 4.115713 45 H 2.511938 4.184314 2.758640 9.215174 3.742741 46 H 5.628500 6.944564 2.986749 9.629677 6.651276 47 H 6.629794 7.911759 3.467928 10.535668 7.733245 48 H 6.080005 6.931676 4.176797 11.319279 6.978175 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374603 1.552439 0.000000 14 C 4.788023 2.542726 1.564092 0.000000 15 C 5.879776 3.914629 2.559266 1.532888 0.000000 16 C 5.442579 2.965394 2.519491 1.503118 2.479308 17 C 7.204309 4.782154 4.813015 3.912256 4.670202 18 C 6.661859 4.379513 4.266503 3.668016 4.343732 19 C 10.360900 8.962760 8.925020 8.915561 9.256365 20 C 7.374852 5.359804 5.279496 4.930516 5.474346 21 C 8.368719 6.405239 6.525913 6.142993 6.763850 22 C 9.246630 7.484582 7.592200 7.340617 7.878816 23 C 9.242889 7.673277 7.625199 7.538688 7.927452 24 C 8.352170 6.826692 6.592803 6.594153 6.866891 25 C 7.375542 5.627566 5.337013 5.232402 5.557443 26 C 3.298165 2.514034 1.523567 2.534571 2.995634 27 C 3.710397 3.580682 2.532165 3.620003 3.662514 28 C 4.375661 4.720968 3.806714 4.767385 4.656428 29 C 4.688520 5.079996 4.350247 5.121799 5.096049 30 C 4.363237 4.392027 3.848215 4.420228 4.637416 31 C 3.672796 3.108374 2.562052 3.123251 3.615752 32 H 3.129313 4.453988 5.212203 6.623387 7.622723 33 H 1.081194 2.858399 3.576238 4.862505 5.899883 34 H 4.366791 2.653891 1.922023 2.480060 3.073655 35 H 4.908386 2.738595 2.167766 1.093678 2.154428 36 H 8.123991 5.740243 5.872316 4.948580 5.669752 37 H 8.615870 6.560153 6.818608 6.309544 7.041517 38 H 10.087205 8.347730 8.555181 8.272377 8.857754 39 H 8.597717 7.282540 6.933631 7.070188 7.209473 40 H 6.820364 5.136481 4.617548 4.606840 4.785565 41 H 3.993798 3.820290 2.723201 3.860300 3.814272 42 H 5.520895 6.127856 5.434079 6.172881 6.060660 43 H 5.014857 5.072950 4.697427 5.095105 5.350765 44 H 2.726355 1.091399 2.187958 2.814949 4.224997 45 H 3.301553 1.091499 2.176595 2.730018 4.173129 46 H 6.055754 4.217259 2.780180 2.167488 1.092404 47 H 6.834434 4.708821 3.511356 2.171037 1.093014 48 H 5.861766 4.237488 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026623 2.501583 3.716315 1.402132 22 C 5.975486 4.403887 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860787 6.241048 5.752080 10.290033 6.760417 27 C 4.869610 7.232939 6.550388 10.525396 7.367869 28 C 6.123986 8.525267 7.902968 11.860778 8.747637 29 C 6.573555 8.983447 8.548521 12.909416 9.544148 30 C 5.868162 8.211959 7.959618 12.727794 9.090934 31 C 4.526460 6.850066 6.606927 11.486442 7.762235 32 H 6.751986 7.919955 7.032510 8.868926 7.123448 33 H 5.723516 7.622183 7.212799 11.277762 8.073469 34 H 2.436189 4.184684 3.169493 7.100528 3.779844 35 H 2.118642 4.260395 4.329887 9.798368 5.699541 36 H 3.490157 1.080555 2.214651 6.603663 2.938675 37 H 4.826329 2.738688 2.728249 4.582034 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881282 4.631996 2.674342 3.407062 40 H 3.777510 4.032291 2.684770 4.592372 2.151113 41 H 4.887101 7.130756 6.272188 9.761642 6.902994 42 H 7.638116 10.050435 9.625273 13.927472 10.614799 43 H 6.513108 8.771925 8.661004 13.621283 9.867023 44 H 3.381923 5.137861 5.005700 9.878793 6.125876 45 H 2.550387 3.917355 3.530022 8.124237 4.475589 46 H 2.764064 4.794657 4.184805 8.566140 5.079888 47 H 2.689893 4.481076 4.392498 9.426427 5.577326 48 H 3.434239 5.704170 5.400076 10.234694 6.522227 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788677 2.410461 1.385674 0.000000 26 C 8.033769 9.075252 9.029440 7.920548 6.709398 27 C 8.700365 9.608563 9.363324 8.141095 7.055672 28 C 10.083178 10.991803 10.722626 9.478801 8.417612 29 C 10.843155 11.851444 11.708750 10.519747 9.377252 30 C 10.324444 11.432516 11.452543 10.358154 9.126899 31 C 8.970362 10.102090 10.183123 9.140825 7.877977 32 H 7.901999 8.349405 8.074878 7.306841 6.800008 33 H 9.095417 10.057613 10.110018 9.201407 8.145107 34 H 5.110574 6.003478 5.847810 4.729482 3.537600 35 H 6.800730 8.070149 8.398352 7.541222 6.166400 36 H 2.928707 4.249049 5.271934 5.285646 4.289514 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253176 9.046723 8.670180 7.395956 6.411839 42 H 11.920643 12.917979 12.746553 11.537068 10.416425 43 H 11.053946 12.214234 12.317437 11.269087 10.005224 44 H 7.092550 8.250061 8.560343 7.781417 6.545120 45 H 5.418956 6.519355 6.815930 6.094587 4.903498 46 H 6.435297 7.421507 7.300198 6.144121 4.914731 47 H 6.773070 7.928179 8.083037 7.119465 5.808738 48 H 7.826874 8.928795 8.928329 7.816202 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395915 2.380306 2.723563 2.395385 1.384899 32 H 5.632342 5.619115 6.445054 7.211794 7.222863 33 H 3.133953 3.638457 4.047250 4.051564 3.593587 34 H 3.193905 3.608856 4.993658 5.875487 5.632471 35 H 2.760416 4.038210 4.995290 5.051061 4.098003 36 H 7.295016 8.309024 9.596138 10.023519 9.207209 37 H 8.337185 9.144808 10.514349 11.160471 10.517365 38 H 10.054495 10.633242 12.018591 12.848763 12.383753 39 H 8.143518 8.179306 9.463105 10.596736 10.577002 40 H 5.888132 6.118054 7.457741 8.466628 8.308284 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411299 3.870226 3.380502 2.164483 1.084442 44 H 2.736134 3.983717 4.921168 4.976806 4.043490 45 H 3.459561 4.486995 5.711446 6.133495 5.428815 46 H 3.321163 3.652275 4.735096 5.441106 5.223926 47 H 4.005069 4.724220 5.637666 5.959453 5.405805 48 H 2.663182 3.187432 3.925587 4.235476 3.849020 31 32 33 34 35 31 C 0.000000 32 H 6.483066 0.000000 33 H 3.099039 4.160671 0.000000 34 H 4.432178 4.992601 4.943487 0.000000 35 H 2.826894 7.117662 4.779481 3.483025 0.000000 36 H 7.847492 8.722856 8.547665 5.226742 5.203741 37 H 9.140224 8.363618 9.278208 5.640298 6.814235 38 H 11.037447 9.107741 10.902323 7.027932 8.939597 39 H 9.436728 7.355936 9.471068 5.015974 8.079452 40 H 7.118474 6.432060 7.550283 2.749091 5.623590 41 H 3.368667 5.273148 4.193624 3.168527 4.519164 42 H 3.389583 7.994722 4.818584 6.929462 6.058266 43 H 2.135477 8.013853 4.107956 6.553554 4.569813 44 H 2.800658 5.152355 2.688983 3.638210 2.564086 45 H 4.101935 4.590908 3.792124 2.551065 3.022438 46 H 4.247334 7.394402 6.229632 2.649468 3.061933 47 H 4.426938 8.580164 6.823554 3.884172 2.514479 48 H 3.065675 7.872789 5.720524 3.745643 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306857 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300253 4.958166 4.303582 0.000000 40 H 4.761548 4.298864 4.957516 2.473737 0.000000 41 H 8.207771 8.808565 10.093128 7.332165 5.429170 42 H 11.086565 12.243684 13.920545 11.572730 9.485715 43 H 9.717760 11.163465 13.134134 11.540344 9.228538 44 H 6.028959 7.106441 9.059729 8.294934 6.099161 45 H 4.822914 5.523251 7.340152 6.664939 4.587886 46 H 5.806157 6.871096 8.446848 6.371410 4.035810 47 H 5.371781 6.958767 8.857353 7.538867 5.152541 48 H 6.700822 8.106802 9.918432 8.081806 5.696720 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469435 5.976532 4.522280 0.000000 45 H 4.562965 7.192365 6.079108 1.773114 0.000000 46 H 3.491164 6.396889 6.059444 4.762528 4.399947 47 H 4.892503 6.874098 5.986104 4.910845 4.820457 48 H 3.549985 5.132958 4.547087 4.414833 4.733947 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307191 0.0724263 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9921990249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000038 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2270 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1399. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3130 1505. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 0.000000005 -0.000000215 -0.000000357 2 9 0.000000452 0.000000190 0.000000567 3 9 0.000000494 0.000001027 0.000000227 4 8 0.000000226 -0.000000168 0.000000414 5 7 -0.000000074 0.000000240 0.000000461 6 7 0.000000016 -0.000000004 0.000000608 7 7 -0.000000067 0.000000171 0.000000938 8 7 -0.000000174 -0.000000082 -0.000000257 9 7 -0.000000458 -0.000001140 -0.000000583 10 6 -0.000000079 0.000000069 0.000000866 11 6 -0.000000041 0.000000204 0.000000729 12 6 -0.000000142 -0.000000275 0.000000157 13 6 0.000000081 0.000000146 0.000000054 14 6 0.000000319 0.000000318 -0.000000185 15 6 0.000000211 0.000000338 -0.000000451 16 6 0.000000177 -0.000000173 -0.000000307 17 6 -0.000000187 -0.000000557 -0.000000383 18 6 -0.000000154 -0.000000563 -0.000000297 19 6 -0.000000268 -0.000000864 -0.000000446 20 6 -0.000000128 -0.000000568 -0.000000383 21 6 -0.000000248 -0.000000901 -0.000000443 22 6 -0.000000251 -0.000000990 -0.000000540 23 6 -0.000000339 -0.000000888 -0.000000512 24 6 -0.000000235 -0.000000595 -0.000000331 25 6 -0.000000113 -0.000000436 -0.000000322 26 6 -0.000000236 0.000000669 0.000000023 27 6 0.000000341 0.000000700 0.000000086 28 6 0.000000235 0.000000915 0.000000446 29 6 0.000000431 0.000001004 0.000000189 30 6 0.000000339 0.000000784 0.000000322 31 6 0.000000098 0.000000471 0.000000591 32 1 -0.000000156 0.000000016 0.000000906 33 1 0.000000053 0.000000391 0.000000767 34 1 -0.000000105 0.000000264 -0.000000086 35 1 0.000000043 0.000000382 -0.000000254 36 1 -0.000000235 -0.000000734 -0.000000492 37 1 -0.000000351 -0.000000961 -0.000000408 38 1 -0.000000412 -0.000001194 -0.000000494 39 1 -0.000000160 -0.000000505 -0.000000426 40 1 -0.000000058 -0.000000302 -0.000000370 41 1 0.000000164 0.000000697 0.000000067 42 1 0.000000421 0.000001181 0.000000410 43 1 0.000000278 0.000000871 0.000000406 44 1 -0.000000164 0.000000220 0.000000168 45 1 -0.000000166 -0.000000237 0.000000224 46 1 0.000000175 0.000000317 -0.000000438 47 1 0.000000175 0.000000266 -0.000000541 48 1 0.000000272 0.000000501 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001194 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001350 RMS 0.000000171 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 155 176 197 198 DE= -6.50D-11 DEPred=-2.96D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.28042727D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958404D-03 Quartic linear search produced a step of -0.13343. Iteration 1 RMS(Cart)= 0.00002997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23814 R3 2.55763 -0.00000 -0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 -0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 -0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 -0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 -0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 -0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 -0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 -0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06245 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95571 -0.00000 -0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 -0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 -0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 -0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 -0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59090 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 -0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 -0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.122076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963395 7.974615 6.690733 2 9 0 -2.005691 10.809908 2.800717 3 9 0 2.376878 9.376353 -0.045206 4 8 0 1.082203 8.429123 4.468239 5 7 0 1.113742 11.197452 5.094408 6 7 0 2.110781 10.925683 5.960521 7 7 0 2.709654 12.600588 4.564272 8 7 0 -0.487486 7.381429 6.489833 9 7 0 3.762026 4.214223 11.976241 10 6 0 3.041300 11.791813 5.602460 11 6 0 1.488435 12.192851 4.270743 12 6 0 -0.111198 10.433369 5.111915 13 6 0 -0.056019 9.193812 4.178898 14 6 0 -1.351088 8.339118 4.375554 15 6 0 -1.359658 7.114149 3.454074 16 6 0 -1.472878 7.892034 5.805466 17 6 0 -2.183168 7.278270 8.048155 18 6 0 -0.863349 7.033912 7.768619 19 6 0 2.979136 4.695413 11.264667 20 6 0 0.124092 6.441107 8.680366 21 6 0 -0.114193 6.366117 10.060066 22 6 0 0.815954 5.792575 10.910359 23 6 0 2.015205 5.286117 10.390461 24 6 0 2.268728 5.363316 9.015004 25 6 0 1.329033 5.936190 8.173054 26 6 0 0.063093 9.648903 2.729775 27 6 0 1.179774 9.297352 1.971192 28 6 0 1.290970 9.730403 0.659130 29 6 0 0.322980 10.513932 0.051152 30 6 0 -0.795746 10.871955 0.795796 31 6 0 -0.904800 10.438442 2.106566 32 1 0 3.992290 11.844986 6.115277 33 1 0 0.847688 12.585408 3.493362 34 1 0 0.913499 7.994688 5.326199 35 1 0 -2.211893 8.970727 4.138455 36 1 0 -2.733231 7.070571 8.954737 37 1 0 -1.027596 6.775026 10.479585 38 1 0 0.624870 5.741315 11.976815 39 1 0 3.197436 4.972033 8.613643 40 1 0 1.520205 5.990286 7.107178 41 1 0 1.956270 8.687210 2.415409 42 1 0 0.444790 10.833912 -0.977503 43 1 0 -1.585644 11.482798 0.372774 44 1 0 -0.939435 11.086279 4.831052 45 1 0 -0.257467 10.108551 6.143645 46 1 0 -0.475142 6.499507 3.636261 47 1 0 -2.250870 6.507596 3.634390 48 1 0 -1.360440 7.421594 2.405460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907984 0.000000 3 F 8.709550 5.418604 0.000000 4 O 4.638201 4.240738 4.790054 0.000000 5 N 5.436725 3.891282 5.597102 2.838437 0.000000 6 N 5.915174 5.190676 6.208059 3.085075 1.348369 7 N 7.622660 5.343327 5.635044 4.478721 2.190153 8 N 2.553890 5.260132 7.408849 2.765579 4.367285 9 N 9.343898 12.686996 13.156042 9.017590 10.155714 10 C 7.198034 5.855427 6.178353 4.053665 2.080111 11 C 6.593076 4.035149 5.229666 3.790735 1.345227 12 C 4.083278 3.012063 5.822689 2.419819 1.443818 13 C 4.030954 2.883119 4.878050 1.401433 2.494208 14 C 2.844723 3.002236 5.875092 2.436718 3.842163 15 C 3.713264 3.808263 5.596806 2.953028 5.047947 16 C 1.735557 4.222132 7.159203 2.933441 4.256994 17 C 1.713547 6.327683 9.523574 4.980251 5.912210 18 C 2.541053 6.343748 8.777356 4.077290 5.328730 19 C 8.184602 11.570393 12.255087 7.983131 9.155780 20 C 3.980309 7.628412 9.477675 4.755228 6.038322 21 C 4.696554 8.719128 10.834365 6.079134 7.036148 22 C 6.070422 9.944929 11.632040 6.965858 7.945229 23 C 6.760360 10.211959 11.214455 6.769172 7.987785 24 C 6.292553 9.303408 9.909772 5.610712 7.123357 25 C 4.977689 7.983453 8.970647 4.472280 6.099614 26 C 5.258522 2.373359 3.623314 2.355569 3.015520 27 C 6.417908 3.622585 2.346308 2.645484 3.656394 28 C 7.587005 4.076726 1.341879 4.030661 4.674969 29 C 7.831502 3.615303 2.349865 4.943026 5.150431 30 C 6.916904 2.342547 3.606890 4.793846 4.714887 31 C 5.596681 1.353438 4.065411 3.682803 3.684808 32 H 7.980756 6.930618 6.830465 4.780110 3.122100 33 H 6.782842 3.431316 5.015767 4.275521 2.135545 34 H 4.110068 4.777572 5.736068 0.976366 3.217379 35 H 2.840971 2.283561 6.222891 3.354573 4.114852 36 H 2.448670 7.237674 10.603246 6.044159 6.836117 37 H 4.420603 8.729373 11.363475 6.582064 7.289946 38 H 6.768008 10.807926 12.681168 7.988252 8.796360 39 H 7.118210 9.743891 9.749206 5.797418 7.448667 40 H 4.920737 7.362494 7.959645 3.619913 5.597414 41 H 6.556622 4.511258 2.589683 2.246044 3.766723 42 H 8.865278 4.503374 2.593573 5.987104 6.119458 43 H 7.356776 2.554237 4.507039 5.763260 5.446277 44 H 4.151780 2.309879 6.140006 3.358441 2.072982 45 H 3.489274 3.837103 6.765927 2.724367 2.041279 46 H 4.206797 4.649760 5.473889 2.615517 5.169278 47 H 3.464256 4.389192 6.571548 3.936616 5.953740 48 H 4.608564 3.471779 4.877950 3.352116 5.254439 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426387 6.416316 0.000000 9 N 9.162925 11.241704 7.628252 0.000000 10 C 1.320702 1.357182 5.717626 9.927960 0.000000 11 C 2.201903 1.320524 5.654945 11.322651 2.084632 12 C 2.428930 3.599161 3.369657 10.039852 3.467600 13 C 3.296753 4.404949 2.968386 10.008613 4.285968 14 C 4.602932 5.889428 2.476520 10.046350 5.720094 15 C 5.731843 6.920466 3.169851 10.357053 6.772336 16 C 4.697838 6.419082 1.303868 8.888700 5.968860 17 C 6.008314 8.025224 2.305287 7.756518 7.324518 18 C 5.221164 7.349971 1.377438 6.859215 6.525040 19 C 8.228260 10.366278 6.483146 1.162239 9.078730 20 C 5.608558 7.846437 2.461030 5.390396 6.827420 21 C 6.522761 8.777613 3.730519 4.829850 7.698412 22 C 7.247501 9.497788 4.874881 3.508082 8.313652 23 C 7.172044 9.377006 5.086128 2.591339 8.142598 24 C 6.347814 8.507735 4.248057 3.509883 7.319009 25 C 5.513753 7.703482 2.867349 4.832066 6.620282 26 C 4.032483 4.368307 4.425225 11.345264 4.659839 27 C 4.408286 4.469448 5.183496 11.515522 4.782648 28 C 5.495956 5.049827 6.532815 12.830096 5.634677 29 C 6.187602 5.515305 7.205972 13.918374 6.311835 30 C 5.926650 5.429310 6.685870 13.787714 6.218769 31 C 4.917734 4.876420 5.360271 12.567046 5.442848 32 H 2.099795 2.149816 6.334984 9.624577 1.081753 33 H 3.230629 2.148021 6.151660 12.269040 3.144841 34 H 3.229022 5.002102 1.921689 8.162664 4.361424 35 H 5.082057 6.130158 3.320908 10.942712 6.139860 36 H 6.876894 8.915283 3.348993 7.712106 8.177597 37 H 6.891974 9.104677 4.071556 5.633664 8.093850 38 H 8.079690 10.312214 5.833891 3.489091 9.114826 39 H 6.608012 8.650445 4.888190 3.492865 7.456607 40 H 5.101152 7.181731 2.519368 5.646940 6.183496 41 H 4.195528 4.527662 4.927264 10.708776 4.579644 42 H 7.135834 6.241956 8.279486 14.920584 7.138302 43 H 6.722861 6.104727 7.446179 14.699327 6.989544 44 H 3.256580 3.959818 4.084327 10.971902 4.115714 45 H 2.511940 4.184313 2.758614 9.215129 3.742742 46 H 5.628518 6.944589 2.986772 9.629714 6.651301 47 H 6.629810 7.911765 3.467948 10.535700 7.733260 48 H 6.080007 6.931675 4.176813 11.319309 6.978176 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374612 1.552438 0.000000 14 C 4.788020 2.542723 1.564091 0.000000 15 C 5.879778 3.914627 2.559267 1.532888 0.000000 16 C 5.442589 2.965395 2.519492 1.503119 2.479307 17 C 7.204347 4.782177 4.813025 3.912257 4.670190 18 C 6.661882 4.379511 4.266503 3.668017 4.343738 19 C 10.360923 8.962737 8.925014 8.915565 9.256391 20 C 7.374874 5.359791 5.279492 4.930518 5.474361 21 C 8.368721 6.405212 6.525900 6.142989 6.763864 22 C 9.246635 7.484553 7.592188 7.340615 7.878834 23 C 9.242911 7.673255 7.625193 7.538691 7.927476 24 C 8.352210 6.826682 6.592804 6.594161 6.866917 25 C 7.375584 5.627562 5.337017 5.232411 5.557465 26 C 3.298159 2.514032 1.523566 2.534568 2.995632 27 C 3.710407 3.580682 2.532167 3.620004 3.662517 28 C 4.375658 4.720967 3.806715 4.767384 4.656429 29 C 4.688497 5.079992 4.350247 5.121793 5.096045 30 C 4.363199 4.392021 3.848213 4.420219 4.637408 31 C 3.672763 3.108368 2.562049 3.123242 3.615743 32 H 3.129313 4.453988 5.212205 6.623400 7.622740 33 H 1.081193 2.858399 3.576250 4.862494 5.899881 34 H 4.366819 2.653882 1.922021 2.480063 3.073670 35 H 4.908362 2.738589 2.167764 1.093678 2.154428 36 H 8.124039 5.740274 5.872329 4.948581 5.669735 37 H 8.615855 6.560117 6.818588 6.309535 7.041525 38 H 10.087200 8.347695 8.555165 8.272373 8.857773 39 H 8.597771 7.282537 6.933638 7.070200 7.209502 40 H 6.820424 5.136491 4.617563 4.606854 4.785588 41 H 3.993826 3.820293 2.723205 3.860304 3.814279 42 H 5.520869 6.127852 5.434079 6.172875 6.060656 43 H 5.014808 5.072943 4.697424 5.095094 5.350754 44 H 2.726353 1.091399 2.187957 2.814929 4.224981 45 H 3.301552 1.091498 2.176593 2.730027 4.173136 46 H 6.055771 4.217260 2.780180 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861763 4.237487 2.826191 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431229 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735741 6.608062 5.696983 0.000000 20 C 3.594517 2.534557 1.468925 4.228159 0.000000 21 C 4.719753 3.026626 2.501582 3.716315 1.402132 22 C 5.975484 4.403889 3.772467 2.451256 2.423249 23 C 6.322951 5.203981 4.267894 1.429100 2.799060 24 C 5.540321 4.941783 3.762217 2.451888 2.423444 25 C 4.157103 3.761959 2.484975 3.717585 1.401496 26 C 3.860786 6.241054 5.752080 10.290032 6.760415 27 C 4.869613 7.232949 6.550395 10.525408 7.367877 28 C 6.123988 8.525273 7.902973 11.860794 8.747645 29 C 6.573552 8.983448 8.548521 12.909424 9.544150 30 C 5.868154 8.211956 7.959611 12.727791 9.090928 31 C 4.526452 6.850065 6.606920 11.486433 7.762226 32 H 6.752027 7.920050 7.032582 8.868996 7.123521 33 H 5.723513 7.622200 7.212806 11.277777 8.073477 34 H 2.436191 4.184692 3.169494 7.100526 3.779843 35 H 2.118643 4.260398 4.329886 9.798367 5.699541 36 H 3.490158 1.080555 2.214651 6.603657 2.938673 37 H 4.826321 2.738696 2.728247 4.582034 2.162192 38 H 6.863795 5.067709 4.646990 2.672757 3.406914 39 H 6.182563 5.881275 4.631996 2.674342 3.407062 40 H 3.777518 4.032283 2.684770 4.592373 2.151113 41 H 4.887110 7.130770 6.272201 9.761663 6.903010 42 H 7.638112 10.050435 9.625273 13.927484 10.614802 43 H 6.513098 8.771919 8.660994 13.621275 9.867012 44 H 3.381899 5.137855 5.005673 9.878753 6.125841 45 H 2.550399 3.917393 3.530019 8.124193 4.475566 46 H 2.764065 4.794646 4.184815 8.566176 5.079910 47 H 2.689890 4.481054 4.392502 9.426458 5.577342 48 H 3.434239 5.704159 5.400081 10.234722 6.522242 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414240 2.788677 2.410461 1.385674 0.000000 26 C 8.033759 9.075243 9.029439 7.920555 6.709406 27 C 8.700366 9.608566 9.363335 8.141115 7.055691 28 C 10.083179 10.991807 10.722640 9.478823 8.417633 29 C 10.843147 11.851439 11.708757 10.519763 9.377268 30 C 10.324427 11.432501 11.452539 10.358161 9.126905 31 C 8.970342 10.102071 10.183114 9.140826 7.877979 32 H 7.902060 8.349467 8.074951 7.306924 6.800092 33 H 9.095404 10.057605 10.110031 9.201440 8.145140 34 H 5.110566 6.003471 5.847808 4.729487 3.537607 35 H 6.800722 8.070142 8.398351 7.541228 6.166406 36 H 2.928715 4.249052 5.271929 5.285636 4.289504 37 H 1.085130 2.132944 3.388721 3.873457 3.402563 38 H 2.147212 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395887 3.872886 3.394234 2.143170 1.084234 41 H 8.253185 9.046735 8.670200 7.395983 6.411865 42 H 11.920637 12.917976 12.746562 11.537087 10.416442 43 H 11.053923 12.214213 12.317428 11.269090 10.005227 44 H 7.092498 8.250010 8.560304 7.781393 6.545101 45 H 5.418919 6.519313 6.815890 6.094556 4.903476 46 H 6.435320 7.421535 7.300231 6.144154 4.914760 47 H 6.773088 7.928203 8.083064 7.119491 5.808759 48 H 7.826887 8.928813 8.928353 7.816229 6.534893 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826806 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632317 5.619086 6.445008 7.211737 7.222808 33 H 3.133961 3.638487 4.047273 4.051560 3.593558 34 H 3.193907 3.608865 4.993669 5.875494 5.632472 35 H 2.760410 4.038207 4.995284 5.051050 4.097989 36 H 7.295024 8.309035 9.596145 10.023522 9.207209 37 H 8.337166 9.144800 10.514339 11.160452 10.517336 38 H 10.054481 10.633241 12.018590 12.848752 12.383732 39 H 8.143533 8.179334 9.463137 10.596763 10.577018 40 H 5.888151 6.118083 7.457771 8.466654 8.308302 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736142 3.983730 4.921182 4.976818 4.043498 45 H 3.459559 4.486989 5.711441 6.133492 5.428814 46 H 3.321161 3.652278 4.735097 5.441104 5.223919 47 H 4.005067 4.724223 5.637667 5.959448 5.405796 48 H 2.663181 3.187435 3.925588 4.235472 3.849012 31 32 33 34 35 31 C 0.000000 32 H 6.483025 0.000000 33 H 3.099013 4.160671 0.000000 34 H 4.432176 4.992634 4.943514 0.000000 35 H 2.826880 7.117660 4.779446 3.483025 0.000000 36 H 7.847494 8.722970 8.547691 5.226750 5.203745 37 H 9.140194 8.363668 9.278175 5.640284 6.814220 38 H 11.037423 9.107796 10.902303 7.027922 8.939587 39 H 9.436737 7.356025 9.471117 5.015984 8.079461 40 H 7.118487 6.432153 7.550336 2.749110 5.623602 41 H 3.368667 5.273134 4.193671 3.168542 4.519165 42 H 3.389583 7.994658 4.818579 6.929469 6.058255 43 H 2.135477 8.013792 4.107910 6.553552 4.569797 44 H 2.800663 5.152357 2.688979 3.638196 2.564059 45 H 4.101936 4.590909 3.792122 2.551038 3.022452 46 H 4.247326 7.394431 6.229645 2.649487 3.061933 47 H 4.426929 8.580185 6.823543 3.884185 2.514480 48 H 3.065667 7.872792 5.720519 3.745658 2.475491 36 37 38 39 40 36 H 0.000000 37 H 2.306881 0.000000 38 H 4.709216 2.457824 0.000000 39 H 6.300239 4.958166 4.303582 0.000000 40 H 4.761534 4.298864 4.957516 2.473737 0.000000 41 H 8.207786 8.808566 10.093136 7.332198 5.429204 42 H 11.086566 12.243665 13.920536 11.572759 9.485742 43 H 9.717756 11.163430 13.134107 11.540356 9.228553 44 H 6.028963 7.106377 9.059670 8.294920 6.099158 45 H 4.822962 5.523211 7.340104 6.664912 4.587878 46 H 5.806141 6.871113 8.446876 6.371446 4.035837 47 H 5.371751 6.958780 8.857377 7.538896 5.152560 48 H 6.700806 8.106808 9.918449 8.081838 5.696746 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469448 5.976544 4.522284 0.000000 45 H 4.562958 7.192362 6.079109 1.773114 0.000000 46 H 3.491173 6.396887 6.059435 4.762517 4.399950 47 H 4.892511 6.874092 5.986092 4.910824 4.820466 48 H 3.549993 5.132953 4.547077 4.414822 4.733954 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307191 0.0724262 0.0656037 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916101617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000052 -0.000007 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 429. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3010 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 429. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2208 1157. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000167 -0.000000223 -0.000000174 2 9 -0.000000043 0.000000539 0.000000181 3 9 0.000000359 0.000001080 0.000000344 4 8 0.000000290 0.000000184 -0.000000105 5 7 -0.000000350 0.000000095 0.000000475 6 7 0.000000143 -0.000000122 0.000000697 7 7 -0.000000141 0.000000093 0.000000921 8 7 -0.000000162 -0.000000360 -0.000000431 9 7 -0.000000359 -0.000001092 -0.000000516 10 6 -0.000000154 0.000000145 0.000000870 11 6 0.000000092 0.000000260 0.000000658 12 6 0.000000015 -0.000000094 0.000000384 13 6 0.000000071 0.000000589 0.000000123 14 6 0.000000037 0.000000112 0.000000008 15 6 0.000000263 0.000000346 -0.000000371 16 6 0.000000245 -0.000000253 -0.000000251 17 6 -0.000000091 -0.000000406 -0.000000498 18 6 -0.000000203 -0.000000579 -0.000000189 19 6 -0.000000331 -0.000001004 -0.000000495 20 6 -0.000000211 -0.000000479 -0.000000477 21 6 -0.000000361 -0.000000952 -0.000000518 22 6 -0.000000353 -0.000000945 -0.000000442 23 6 -0.000000263 -0.000000867 -0.000000391 24 6 -0.000000206 -0.000000580 -0.000000511 25 6 -0.000000083 -0.000000352 -0.000000373 26 6 0.000000095 0.000000309 0.000000200 27 6 0.000000221 0.000000647 0.000000284 28 6 0.000000286 0.000000952 0.000000214 29 6 0.000000345 0.000000943 0.000000424 30 6 0.000000292 0.000000796 0.000000309 31 6 0.000000322 0.000000693 0.000000095 32 1 -0.000000166 -0.000000023 0.000000899 33 1 0.000000033 0.000000417 0.000000748 34 1 0.000000026 0.000000054 -0.000000065 35 1 0.000000070 0.000000046 -0.000000085 36 1 -0.000000209 -0.000000678 -0.000000489 37 1 -0.000000331 -0.000000982 -0.000000404 38 1 -0.000000424 -0.000001182 -0.000000483 39 1 -0.000000129 -0.000000502 -0.000000428 40 1 -0.000000052 -0.000000296 -0.000000363 41 1 0.000000267 0.000000587 0.000000196 42 1 0.000000422 0.000001164 0.000000460 43 1 0.000000298 0.000000866 0.000000390 44 1 0.000000247 0.000000237 0.000000257 45 1 -0.000000321 -0.000000248 0.000000255 46 1 0.000000212 0.000000300 -0.000000418 47 1 0.000000191 0.000000262 -0.000000572 48 1 0.000000270 0.000000503 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001182 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000073 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 5.87D-11 DEPred=-4.12D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.04832923D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958416D-03 Quartic linear search produced a step of -0.94642. Iteration 1 RMS(Cart)= 0.00003822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23814 -0.00000 -0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 -0.00000 0.00000 -0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 -0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 -0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 -0.00000 0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 -0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 0.00000 2.56470 R12 2.49543 -0.00000 -0.00000 0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 -0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 -0.00000 0.00000 2.19631 R16 2.04422 -0.00000 -0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06245 -0.00000 -0.00000 0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 -0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 -0.00000 0.00000 2.87912 R23 2.89674 -0.00000 -0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 -0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 -0.00000 0.00000 -0.00000 2.06675 R26 2.06434 0.00000 -0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 -0.00000 0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 -0.00000 0.00000 2.06501 R29 2.59090 -0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 -0.00000 -0.00000 0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 -0.00000 0.00000 -0.00000 2.77587 R32 2.70061 0.00000 -0.00000 0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 -0.00000 0.00000 2.64844 R35 2.61652 0.00000 -0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 -0.00000 0.00000 2.64899 R38 2.04969 0.00000 -0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 -0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 -0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61886 -0.00000 -0.00000 0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 -0.00000 0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 -0.00000 0.00000 -0.00000 2.61708 R51 2.04930 0.00000 -0.00000 0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 -0.00000 0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 -0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 -0.00000 0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 -0.00000 0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 -0.00000 0.00000 0.00000 1.96044 A9 2.01090 0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 -0.00000 -0.00000 0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 -0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 -0.00000 0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 0.00000 2.20903 A15 1.96612 0.00000 -0.00000 0.00000 -0.00000 1.96612 A16 1.90088 -0.00000 -0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 -0.00000 0.00000 1.92834 A19 1.91266 -0.00000 0.00000 -0.00000 0.00000 1.91266 A20 1.89609 0.00000 -0.00000 0.00000 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0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 -0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 -0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 -0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 -0.00000 -0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 -0.00000 0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 -0.00000 0.00000 2.14049 A68 2.04295 -0.00000 -0.00000 0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 -0.00000 0.00000 2.09464 A70 2.08626 -0.00000 -0.00000 0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 -0.00000 0.00000 2.10228 A72 2.07068 -0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 -0.00000 0.00000 0.00000 2.13632 A75 2.06294 0.00000 0.00000 -0.00000 0.00000 2.06294 A76 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0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 -0.00000 0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 -0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 -0.00000 0.00000 -0.00000 -0.01312 D106 3.12551 0.00000 -0.00000 0.00000 0.00000 3.12551 D107 -3.13841 0.00000 -0.00000 0.00000 -0.00000 -3.13841 D108 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D109 3.14129 -0.00000 -0.00000 0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 -0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 -0.00000 0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 -0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 -0.00000 0.00000 3.13847 D122 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 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 0.000038 0.000004 NO Predicted change in Energy=-5.417805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974691 6.690761 2 9 0 -2.005712 10.809889 2.800686 3 9 0 2.376880 9.376345 -0.045206 4 8 0 1.082203 8.429155 4.468245 5 7 0 1.113725 11.197462 5.094418 6 7 0 2.110731 10.925699 5.960572 7 7 0 2.709674 12.600566 4.564307 8 7 0 -0.487485 7.381426 6.489830 9 7 0 3.762026 4.214170 11.976209 10 6 0 3.041273 11.791809 5.602526 11 6 0 1.488461 12.192837 4.270744 12 6 0 -0.111224 10.433393 5.111896 13 6 0 -0.056027 9.193827 4.178893 14 6 0 -1.351086 8.339118 4.375554 15 6 0 -1.359637 7.114139 3.454089 16 6 0 -1.472872 7.892051 5.805472 17 6 0 -2.183146 7.278342 8.048180 18 6 0 -0.863339 7.033938 7.768628 19 6 0 2.979137 4.695373 11.264642 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114191 6.366094 10.060063 22 6 0 0.815954 5.792537 10.910348 23 6 0 2.015209 5.286093 10.390445 24 6 0 2.268736 5.363321 9.014990 25 6 0 1.329043 5.936210 8.173048 26 6 0 0.063084 9.648904 2.729764 27 6 0 1.179770 9.297355 1.971189 28 6 0 1.290967 9.730393 0.659123 29 6 0 0.322972 10.513905 0.051133 30 6 0 -0.795760 10.871927 0.795769 31 6 0 -0.904814 10.438427 2.106544 32 1 0 3.992245 11.844982 6.115375 33 1 0 0.847746 12.585385 3.493331 34 1 0 0.913499 7.994713 5.326201 35 1 0 -2.211899 8.970713 4.138446 36 1 0 -2.733202 7.070677 8.954775 37 1 0 -1.027598 6.774988 10.479589 38 1 0 0.624865 5.741253 11.976802 39 1 0 3.197446 4.972048 8.613624 40 1 0 1.520218 5.990328 7.107175 41 1 0 1.956271 8.687225 2.415415 42 1 0 0.444782 10.833875 -0.977525 43 1 0 -1.585663 11.482757 0.372738 44 1 0 -0.939444 11.086309 4.831000 45 1 0 -0.257528 10.108587 6.143625 46 1 0 -0.475115 6.499509 3.636288 47 1 0 -2.250844 6.507578 3.634407 48 1 0 -1.360416 7.421571 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436662 3.891312 5.597121 2.838417 0.000000 6 N 5.915078 5.190703 6.208116 3.085068 1.348369 7 N 7.622596 5.343383 5.635066 4.478678 2.190152 8 N 2.553890 5.260148 7.408846 2.765586 4.367285 9 N 9.343900 12.687023 13.156030 9.017598 10.155733 10 C 7.197945 5.855470 6.178411 4.053639 2.080111 11 C 6.593031 4.035202 5.229660 3.790693 1.345227 12 C 4.083232 3.012064 5.822690 2.419819 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875091 2.436718 3.842160 15 C 3.713295 3.808270 5.596804 2.953026 5.047943 16 C 1.735557 4.222136 7.159201 2.933439 4.256974 17 C 1.713547 6.327677 9.523569 4.980242 5.912155 18 C 2.541054 6.343758 8.777351 4.077290 5.328707 19 C 8.184604 11.570418 12.255076 7.983138 9.155795 20 C 3.980310 7.628429 9.477669 4.755232 6.038313 21 C 4.696554 8.719159 10.834368 6.079146 7.036159 22 C 6.070422 9.944961 11.632040 6.965870 7.945246 23 C 6.760362 10.211982 11.214445 6.769180 7.987795 24 C 6.292556 9.303418 9.909754 5.610712 7.123352 25 C 4.977692 7.983459 8.970630 4.472278 6.099598 26 C 5.258509 2.373359 3.623314 2.355569 3.015538 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030659 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150463 30 C 6.916896 2.342547 3.606890 4.793846 4.714922 31 C 5.596669 1.353438 4.065411 3.682804 3.684838 32 H 7.980654 6.930662 6.830544 4.780090 3.122100 33 H 6.782822 3.431379 5.015719 4.275473 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217362 35 H 2.840965 2.283568 6.222892 3.354573 4.114860 36 H 2.448669 7.237662 10.603240 6.044148 6.836048 37 H 4.420603 8.729415 11.363487 6.582081 7.289967 38 H 6.768008 10.807965 12.681173 7.988267 8.796386 39 H 7.118213 9.743895 9.749179 5.797413 7.448656 40 H 4.920740 7.362486 7.959619 3.619901 5.597381 41 H 6.556614 4.511258 2.589683 2.246042 3.766726 42 H 8.865273 4.503374 2.593572 5.987103 6.119492 43 H 7.356767 2.554236 4.507039 5.763260 5.446315 44 H 4.151766 2.309873 6.139982 3.358440 2.072981 45 H 3.489193 3.837084 6.765939 2.724385 2.041279 46 H 4.206827 4.649768 5.473890 2.615516 5.169267 47 H 3.464306 4.389198 6.571545 3.936616 5.953736 48 H 4.608592 3.471786 4.877945 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416298 0.000000 9 N 9.162930 11.241680 7.628251 0.000000 10 C 1.320702 1.357182 5.717597 9.927937 0.000000 11 C 2.201903 1.320524 5.654943 11.322651 2.084632 12 C 2.428929 3.599160 3.369685 10.039900 3.467600 13 C 3.296756 4.404942 2.968398 10.008629 4.285966 14 C 4.602918 5.889425 2.476519 10.046346 5.720083 15 C 5.731832 6.920459 3.169829 10.357016 6.772326 16 C 4.697796 6.419056 1.303868 8.888699 5.968819 17 C 6.008219 8.025155 2.305287 7.756522 7.324422 18 C 5.221107 7.349927 1.377438 6.859216 6.524977 19 C 8.228259 10.366251 6.483145 1.162239 9.078702 20 C 5.608518 7.846399 2.461030 5.390397 6.827367 21 C 6.522737 8.777595 3.730524 4.829850 7.698375 22 C 7.247488 9.497772 4.874885 3.508083 8.313621 23 C 7.172033 9.376976 5.086127 2.591339 8.142562 24 C 6.347794 8.507686 4.248051 3.509883 7.318961 25 C 5.513717 7.703427 2.867341 4.832066 6.620223 26 C 4.032516 4.368328 4.425232 11.345274 4.659873 27 C 4.408329 4.469459 5.183497 11.515522 4.782688 28 C 5.496011 5.049860 6.532816 12.830093 5.634736 29 C 6.187659 5.515364 7.205976 13.918377 6.311907 30 C 5.926700 5.429377 6.685878 13.787726 6.218836 31 C 4.917772 4.876471 5.360281 12.567063 5.442898 32 H 2.099795 2.149816 6.334945 9.624535 1.081753 33 H 3.230629 2.148021 6.151669 12.269046 3.144841 34 H 3.229004 5.002060 1.921694 8.162673 4.361390 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876781 8.915198 3.348994 7.712113 8.177482 37 H 6.891953 9.104676 4.071567 5.633663 8.093822 38 H 8.079684 10.312210 5.833896 3.489092 9.114804 39 H 6.607994 8.650385 4.888181 3.492866 7.456557 40 H 5.101106 7.181658 2.519353 5.646940 6.183426 41 H 4.195564 4.527646 4.927262 10.708770 4.579666 42 H 7.135896 6.242022 8.279488 14.920585 7.138381 43 H 6.722911 6.104807 7.446189 14.699343 6.989616 44 H 3.256577 3.959818 4.084378 10.971970 4.115712 45 H 2.511938 4.184315 2.758649 9.215205 3.742741 46 H 5.628504 6.944566 2.986743 9.629664 6.651280 47 H 6.629794 7.911760 3.467923 10.535653 7.733246 48 H 6.080010 6.931680 4.176794 11.319270 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374602 1.552438 0.000000 14 C 4.788022 2.542724 1.564091 0.000000 15 C 5.879776 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782151 4.813014 3.912257 4.670203 18 C 6.661861 4.379519 4.266506 3.668016 4.343730 19 C 10.360921 8.962783 8.925029 8.915562 9.256356 20 C 7.374860 5.359817 5.279501 4.930516 5.474341 21 C 8.368730 6.405254 6.525919 6.142994 6.763845 22 C 9.246645 7.484601 7.592208 7.340618 7.878809 23 C 9.242906 7.673297 7.625207 7.538688 7.927444 24 C 8.352185 6.826711 6.592810 6.594152 6.866882 25 C 7.375552 5.627581 5.337018 5.232401 5.557436 26 C 3.298168 2.514032 1.523567 2.534569 2.995633 27 C 3.710398 3.580683 2.532167 3.620003 3.662515 28 C 4.375665 4.720968 3.806714 4.767384 4.656428 29 C 4.688528 5.079993 4.350247 5.121795 5.096047 30 C 4.363246 4.392022 3.848214 4.420222 4.637412 31 C 3.672803 3.108368 2.562049 3.123246 3.615748 32 H 3.129313 4.453988 5.212206 6.623386 7.622727 33 H 1.081194 2.858399 3.576236 4.862505 5.899882 34 H 4.366785 2.653891 1.922022 2.480058 3.073656 35 H 4.908386 2.738590 2.167764 1.093678 2.154428 36 H 8.123983 5.740239 5.872315 4.948580 5.669754 37 H 8.615880 6.560167 6.818615 6.309547 7.041514 38 H 10.087223 8.347750 8.555190 8.272379 8.857748 39 H 8.597733 7.282559 6.933638 7.070186 7.209463 40 H 6.820371 5.136493 4.617552 4.606838 4.785557 41 H 3.993795 3.820294 2.723204 3.860303 3.814275 42 H 5.520903 6.127853 5.434079 6.172877 6.060658 43 H 5.014868 5.072943 4.697425 5.095098 5.350760 44 H 2.726355 1.091399 2.187957 2.814949 4.224995 45 H 3.301554 1.091499 2.176595 2.730012 4.173125 46 H 6.055753 4.217260 2.780181 2.167488 1.092404 47 H 6.834434 4.708818 3.511356 2.171037 1.093014 48 H 5.861767 4.237486 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451889 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550393 10.525409 7.367877 28 C 6.123986 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868156 8.211952 7.959615 12.727803 9.090935 31 C 4.526454 6.850059 6.606925 11.486449 7.762236 32 H 6.751978 7.919936 7.032502 8.868948 7.123448 33 H 5.723516 7.622182 7.212803 11.277782 8.073478 34 H 2.436186 4.184682 3.169494 7.100534 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761657 6.903005 42 H 7.638113 10.050432 9.625274 13.927485 10.614803 43 H 6.513101 8.771915 8.661000 13.621290 9.867022 44 H 3.381926 5.137865 5.005712 9.878820 6.125893 45 H 2.550381 3.917349 3.530029 8.124266 4.475606 46 H 2.764064 4.794658 4.184802 8.566128 5.079881 47 H 2.689893 4.481077 4.392494 9.426414 5.577318 48 H 3.434239 5.704171 5.400073 10.234685 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033775 9.075259 9.029448 7.920555 6.709403 27 C 8.700374 9.608573 9.363335 8.141106 7.055681 28 C 10.083187 10.991814 10.722638 9.478812 8.417621 29 C 10.843161 11.851452 11.708760 10.519755 9.377259 30 C 10.324447 11.432521 11.452549 10.358160 9.126902 31 C 8.970365 10.102094 10.183128 9.140829 7.877978 32 H 7.901999 8.349412 8.074894 7.306859 6.800018 33 H 9.095431 10.057630 10.110035 9.201420 8.145116 34 H 5.110577 6.003482 5.847816 4.729488 3.537605 35 H 6.800733 8.070152 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253188 9.046736 8.670194 7.395969 6.411851 42 H 11.920649 12.917988 12.746563 11.537077 10.416431 43 H 11.053947 12.214237 12.317442 11.269091 10.005225 44 H 7.092571 8.250086 8.560368 7.781438 6.545138 45 H 5.418974 6.519379 6.815956 6.094612 4.903518 46 H 6.435290 7.421497 7.300187 6.144109 4.914721 47 H 6.773062 7.928169 8.083024 7.119452 5.808727 48 H 7.826870 8.928789 8.928321 7.816193 6.534863 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632355 5.619136 6.445082 7.211821 7.222883 33 H 3.133951 3.638447 4.047241 4.051561 3.593591 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051054 4.097994 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337191 9.144817 10.514358 11.160476 10.517368 38 H 10.054503 10.633253 12.018602 12.848772 12.383759 39 H 8.143525 8.179317 9.463117 10.596746 10.577008 40 H 5.888135 6.118062 7.457749 8.466633 8.308285 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976793 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321165 3.652280 4.735100 5.441108 5.223926 47 H 4.005067 4.724221 5.637665 5.959449 5.405800 48 H 2.663180 3.187431 3.925586 4.235473 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483079 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432177 4.992599 4.943481 0.000000 35 H 2.826886 7.117659 4.779483 3.483023 0.000000 36 H 7.847484 8.722832 8.547663 5.226740 5.203740 37 H 9.140227 8.363613 9.278223 5.640301 6.814240 38 H 11.037452 9.107748 10.902343 7.027936 8.939601 39 H 9.436732 7.355961 9.471081 5.015981 8.079452 40 H 7.118474 6.432072 7.550288 2.749097 5.623588 41 H 3.368667 5.273169 4.193611 3.168536 4.519164 42 H 3.389583 7.994753 4.818581 6.929466 6.058258 43 H 2.135477 8.013872 4.107964 6.553553 4.569802 44 H 2.800645 5.152355 2.688984 3.638212 2.564083 45 H 4.101926 4.590908 3.792125 2.551069 3.022428 46 H 4.247333 7.394407 6.229630 2.649470 3.061933 47 H 4.426933 8.580165 6.823554 3.884173 2.514479 48 H 3.065673 7.872797 5.720524 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306854 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761550 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808577 10.093142 7.332179 5.429181 42 H 11.086560 12.243690 13.920554 11.572740 9.485720 43 H 9.717749 11.163465 13.134139 11.540349 9.228538 44 H 6.028962 7.106463 9.059755 8.294955 6.099174 45 H 4.822905 5.523266 7.340175 6.664966 4.587904 46 H 5.806159 6.871091 8.446838 6.371398 4.035799 47 H 5.371784 6.958761 8.857342 7.538853 5.152531 48 H 6.700824 8.106800 9.918426 8.081796 5.696712 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976519 4.522264 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491171 6.396891 6.059442 4.762528 4.399947 47 H 4.892506 6.874093 5.986096 4.910843 4.820451 48 H 3.549986 5.132955 4.547084 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918689639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-10762.chk" B after Tr= -0.000014 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000074 0.000012 -0.000004 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2415 615. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3112 1482. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000021 -0.000000335 -0.000000341 2 9 0.000000102 0.000000429 0.000000273 3 9 0.000000377 0.000001066 0.000000326 4 8 0.000000089 0.000000188 0.000000036 5 7 -0.000000104 0.000000070 0.000000507 6 7 -0.000000059 -0.000000095 0.000000634 7 7 -0.000000095 0.000000168 0.000000994 8 7 0.000000025 -0.000000208 -0.000000300 9 7 -0.000000344 -0.000001113 -0.000000494 10 6 -0.000000086 0.000000152 0.000000699 11 6 0.000000094 0.000000326 0.000000754 12 6 -0.000000052 0.000000034 0.000000310 13 6 0.000000067 0.000000175 0.000000100 14 6 0.000000100 0.000000142 -0.000000166 15 6 0.000000180 0.000000328 -0.000000389 16 6 -0.000000081 -0.000000072 -0.000000291 17 6 -0.000000196 -0.000000535 -0.000000429 18 6 -0.000000207 -0.000000447 -0.000000301 19 6 -0.000000514 -0.000000867 -0.000000662 20 6 -0.000000167 -0.000000598 -0.000000396 21 6 -0.000000272 -0.000000851 -0.000000365 22 6 -0.000000219 -0.000001023 -0.000000497 23 6 -0.000000233 -0.000000889 -0.000000417 24 6 -0.000000188 -0.000000622 -0.000000287 25 6 -0.000000095 -0.000000499 -0.000000393 26 6 0.000000155 0.000000505 0.000000217 27 6 0.000000274 0.000000657 0.000000176 28 6 0.000000324 0.000000921 0.000000257 29 6 0.000000358 0.000000979 0.000000383 30 6 0.000000318 0.000000812 0.000000314 31 6 0.000000224 0.000000569 0.000000206 32 1 -0.000000166 -0.000000028 0.000000884 33 1 0.000000023 0.000000363 0.000000786 34 1 0.000000017 0.000000047 -0.000000041 35 1 0.000000088 0.000000181 -0.000000113 36 1 -0.000000214 -0.000000722 -0.000000513 37 1 -0.000000331 -0.000000931 -0.000000425 38 1 -0.000000418 -0.000001156 -0.000000511 39 1 -0.000000174 -0.000000500 -0.000000440 40 1 -0.000000065 -0.000000277 -0.000000394 41 1 0.000000233 0.000000598 0.000000161 42 1 0.000000421 0.000001171 0.000000444 43 1 0.000000305 0.000000868 0.000000399 44 1 -0.000000048 0.000000083 0.000000364 45 1 -0.000000091 -0.000000140 0.000000261 46 1 0.000000203 0.000000305 -0.000000428 47 1 0.000000199 0.000000263 -0.000000562 48 1 0.000000264 0.000000508 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001171 RMS 0.000000451 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 0.000000033 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= -1.59D-11 DEPred=-5.42D-11 R= 2.94D-01 Trust test= 2.94D-01 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.67769077D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958420D-03 Quartic linear search produced a step of -0.51866. Iteration 1 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 -0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 0.00000 -0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 -0.00000 0.00000 1.84506 R7 2.54805 0.00000 -0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 -0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 -0.00000 0.00000 2.49576 R11 2.56470 -0.00000 -0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 -0.00000 0.00000 2.46395 R14 2.60298 0.00000 -0.00000 0.00000 -0.00000 2.60298 R15 2.19631 0.00000 -0.00000 0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 -0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 -0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 0.00000 2.06244 R20 2.06263 0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 -0.00000 0.00000 -0.00000 2.95570 R22 2.87912 0.00000 -0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 0.00000 2.06550 R28 2.06501 0.00000 -0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 -0.00000 -0.00000 -0.00000 2.59090 R30 2.04195 -0.00000 0.00000 -0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 -0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 -0.00000 0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 -0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 -0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 -0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 -0.00000 0.00000 -0.00000 2.63790 R45 2.61944 0.00000 -0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 0.00000 0.00000 -0.00000 0.00000 2.61708 R51 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 0.00000 1.56449 A2 1.85863 -0.00000 -0.00000 0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 -0.00000 0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 0.00000 1.78713 A7 1.78444 0.00000 -0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 -0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 -0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 0.00000 -0.00000 0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 -0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 -0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 -0.00000 0.00000 -0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 -0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 -0.00000 0.00000 -0.00000 1.91337 A26 1.92575 0.00000 -0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 0.00000 1.92755 A29 1.88479 -0.00000 -0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 0.00000 -0.00000 0.00000 -0.00000 1.91104 A31 1.90369 -0.00000 -0.00000 0.00000 -0.00000 1.90369 A32 1.89044 0.00000 -0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 -0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 -0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 0.00000 -0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 0.00000 1.89539 A38 1.89005 0.00000 -0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 -0.00000 -0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 -0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15863 A42 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 -0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 -0.00000 0.00000 2.08820 A47 2.20493 0.00000 -0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 0.00000 -0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 -0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 -0.00000 -0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 -0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 0.00000 -0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 0.00000 2.10022 A56 2.09244 0.00000 -0.00000 0.00000 0.00000 2.09244 A57 2.09383 -0.00000 -0.00000 0.00000 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D100 0.00454 0.00000 -0.00000 0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 -0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 0.00000 -0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 -0.00000 0.00000 0.00000 3.12552 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 -0.00000 0.00000 3.14129 D110 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 D115 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 -0.00000 0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 -0.00000 0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 -0.00000 0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.575226D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963384 7.974650 6.690747 2 9 0 -2.005704 10.809896 2.800696 3 9 0 2.376884 9.376350 -0.045203 4 8 0 1.082202 8.429141 4.468242 5 7 0 1.113731 11.197458 5.094415 6 7 0 2.110751 10.925691 5.960551 7 7 0 2.709662 12.600579 4.564298 8 7 0 -0.487485 7.381429 6.489831 9 7 0 3.762027 4.214193 11.976222 10 6 0 3.041282 11.791812 5.602502 11 6 0 1.488447 12.192845 4.270748 12 6 0 -0.111214 10.433382 5.111904 13 6 0 -0.056024 9.193821 4.178895 14 6 0 -1.351088 8.339119 4.375554 15 6 0 -1.359649 7.114145 3.454081 16 6 0 -1.472875 7.892042 5.805468 17 6 0 -2.183156 7.278304 8.048167 18 6 0 -0.863343 7.033926 7.768623 19 6 0 2.979138 4.695391 11.264652 20 6 0 0.124097 6.441112 8.680365 21 6 0 -0.114184 6.366118 10.060065 22 6 0 0.815961 5.792567 10.910354 23 6 0 2.015209 5.286104 10.390451 24 6 0 2.268727 5.363306 9.014993 25 6 0 1.329034 5.936189 8.173048 26 6 0 0.063088 9.648904 2.729769 27 6 0 1.179774 9.297355 1.971192 28 6 0 1.290971 9.730398 0.659128 29 6 0 0.322978 10.513916 0.051141 30 6 0 -0.795752 10.871938 0.795779 31 6 0 -0.904807 10.438433 2.106552 32 1 0 3.992261 11.844985 6.115337 33 1 0 0.847718 12.585399 3.493350 34 1 0 0.913499 7.994704 5.326201 35 1 0 -2.211898 8.970720 4.138451 36 1 0 -2.733215 7.070620 8.954755 37 1 0 -1.027584 6.775028 10.479589 38 1 0 0.624879 5.741304 11.976810 39 1 0 3.197432 4.972020 8.613628 40 1 0 1.520203 5.990288 7.107172 41 1 0 1.956273 8.687221 2.415416 42 1 0 0.444789 10.833890 -0.977516 43 1 0 -1.585653 11.482772 0.372751 44 1 0 -0.939441 11.086296 4.831020 45 1 0 -0.257506 10.108571 6.143634 46 1 0 -0.475128 6.499510 3.636272 47 1 0 -2.250857 6.507587 3.634398 48 1 0 -1.360431 7.421584 2.405465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907980 0.000000 3 F 8.709549 5.418604 0.000000 4 O 4.638195 4.240740 4.790052 0.000000 5 N 5.436693 3.891302 5.597112 2.838427 0.000000 6 N 5.915123 5.190694 6.208089 3.085071 1.348369 7 N 7.622628 5.343361 5.635059 4.478699 2.190152 8 N 2.553890 5.260143 7.408845 2.765581 4.367282 9 N 9.343898 12.687013 13.156031 9.017594 10.155724 10 C 7.197987 5.855454 6.178386 4.053652 2.080111 11 C 6.593055 4.035182 5.229665 3.790714 1.345227 12 C 4.083256 3.012066 5.822689 2.419820 1.443817 13 C 4.030945 2.883121 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875092 2.436718 3.842161 15 C 3.713279 3.808264 5.596806 2.953028 5.047945 16 C 1.735558 4.222137 7.159201 2.933439 4.256983 17 C 1.713547 6.327684 9.523571 4.980246 5.912181 18 C 2.541053 6.343757 8.777352 4.077289 5.328716 19 C 8.184602 11.570409 12.255077 7.983134 9.155787 20 C 3.980309 7.628424 9.477669 4.755229 6.038315 21 C 4.696555 8.719143 10.834360 6.079136 7.036143 22 C 6.070422 9.944946 11.632034 6.965860 7.945229 23 C 6.760361 10.211974 11.214446 6.769176 7.987789 24 C 6.292553 9.303419 9.909762 5.610716 7.123361 25 C 4.977689 7.983462 8.970638 4.472283 6.099613 26 C 5.258517 2.373360 3.623314 2.355569 3.015530 27 C 6.417905 3.622586 2.346308 2.645482 3.656402 28 C 7.587003 4.076726 1.341878 4.030659 4.674982 29 C 7.831501 3.615303 2.349865 4.943024 5.150450 30 C 6.916903 2.342547 3.606890 4.793846 4.714909 31 C 5.596678 1.353438 4.065411 3.682804 3.684826 32 H 7.980701 6.930645 6.830509 4.780100 3.122100 33 H 6.782835 3.431355 5.015745 4.275498 2.135545 34 H 4.110062 4.777576 5.736063 0.976366 3.217367 35 H 2.840968 2.283566 6.222894 3.354573 4.114855 36 H 2.448670 7.237673 10.603242 6.044153 6.836081 37 H 4.420604 8.729392 11.363473 6.582065 7.289939 38 H 6.768008 10.807945 12.681162 7.988254 8.796360 39 H 7.118210 9.743901 9.749194 5.797422 7.448675 40 H 4.920737 7.362499 7.959635 3.619917 5.597413 41 H 6.556617 4.511258 2.589683 2.246041 3.766723 42 H 8.865278 4.503374 2.593572 5.987102 6.119478 43 H 7.356775 2.554236 4.507039 5.763260 5.446301 44 H 4.151779 2.309877 6.139990 3.358440 2.072980 45 H 3.489231 3.837094 6.765933 2.724379 2.041280 46 H 4.206812 4.649762 5.473887 2.615517 5.169272 47 H 3.464279 4.389194 6.571549 3.936616 5.953737 48 H 4.608577 3.471778 4.877951 3.352116 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426371 6.416303 0.000000 9 N 9.162926 11.241688 7.628251 0.000000 10 C 1.320702 1.357182 5.717607 9.927945 0.000000 11 C 2.201904 1.320524 5.654942 11.322650 2.084632 12 C 2.428930 3.599160 3.369671 10.039879 3.467600 13 C 3.296754 4.404946 2.968392 10.008622 4.285967 14 C 4.602923 5.889427 2.476520 10.046348 5.720088 15 C 5.731837 6.920464 3.169841 10.357035 6.772331 16 C 4.697813 6.419068 1.303868 8.888699 5.968837 17 C 6.008262 8.025186 2.305287 7.756519 7.324465 18 C 5.221130 7.349945 1.377438 6.859215 6.525003 19 C 8.228257 10.366260 6.483146 1.162239 9.078711 20 C 5.608532 7.846413 2.461030 5.390396 6.827386 21 C 6.522734 8.777589 3.730520 4.829850 7.698376 22 C 7.247481 9.497766 4.874882 3.508082 8.313620 23 C 7.172035 9.376986 5.086128 2.591339 8.142575 24 C 6.347810 8.507716 4.248055 3.509883 7.318991 25 C 5.513742 7.703460 2.867346 4.832066 6.620258 26 C 4.032501 4.368322 4.425228 11.345269 4.659859 27 C 4.408309 4.469457 5.183495 11.515520 4.782671 28 C 5.495986 5.049849 6.532815 12.830092 5.634711 29 C 6.187634 5.515343 7.205974 13.918373 6.311877 30 C 5.926679 5.429352 6.685874 13.787720 6.218809 31 C 4.917756 4.876451 5.360277 12.567056 5.442878 32 H 2.099795 2.149816 6.334958 9.624550 1.081753 33 H 3.230629 2.148021 6.151664 12.269042 3.144841 34 H 3.229008 5.002077 1.921691 8.162668 4.361402 35 H 5.082052 6.130168 3.320909 10.942713 6.139861 36 H 6.876833 8.915238 3.348993 7.712108 8.177534 37 H 6.891941 9.104654 4.071559 5.633663 8.093811 38 H 8.079669 10.312192 5.833892 3.489092 9.114793 39 H 6.608017 8.650428 4.888187 3.492865 7.456596 40 H 5.101146 7.181711 2.519363 5.646940 6.183477 41 H 4.195545 4.527655 4.927261 10.708770 4.579655 42 H 7.135870 6.241998 8.279486 14.920582 7.138349 43 H 6.722891 6.104776 7.446185 14.699336 6.989587 44 H 3.256578 3.959816 4.084356 10.971942 4.115712 45 H 2.511940 4.184314 2.758632 9.215174 3.742743 46 H 5.628510 6.944578 2.986760 9.629690 6.651290 47 H 6.629800 7.911764 3.467936 10.535675 7.733253 48 H 6.080009 6.931681 4.176805 11.319290 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374608 1.552438 0.000000 14 C 4.788022 2.542723 1.564091 0.000000 15 C 5.879779 3.914627 2.559267 1.532888 0.000000 16 C 5.442583 2.965394 2.519491 1.503119 2.479308 17 C 7.204324 4.782165 4.813020 3.912257 4.670197 18 C 6.661869 4.379516 4.266504 3.668016 4.343735 19 C 10.360920 8.962763 8.925022 8.915564 9.256374 20 C 7.374864 5.359805 5.279497 4.930518 5.474352 21 C 8.368714 6.405228 6.525906 6.142991 6.763857 22 C 9.246630 7.484573 7.592195 7.340616 7.878824 23 C 9.242907 7.673279 7.625201 7.538690 7.927461 24 C 8.352204 6.826705 6.592811 6.594158 6.866899 25 C 7.375575 5.627580 5.337022 5.232407 5.557450 26 C 3.298167 2.514032 1.523567 2.534569 2.995632 27 C 3.710404 3.580681 2.532167 3.620004 3.662517 28 C 4.375665 4.720967 3.806714 4.767385 4.656429 29 C 4.688518 5.079993 4.350247 5.121795 5.096045 30 C 4.363230 4.392022 3.848214 4.420222 4.637408 31 C 3.672789 3.108369 2.562050 3.123244 3.615744 32 H 3.129313 4.453988 5.212206 6.623392 7.622734 33 H 1.081194 2.858399 3.576244 4.862502 5.899884 34 H 4.366799 2.653886 1.922022 2.480062 3.073666 35 H 4.908375 2.738588 2.167764 1.093678 2.154428 36 H 8.124011 5.740258 5.872323 4.948581 5.669744 37 H 8.615850 6.560132 6.818594 6.309539 7.041522 38 H 10.087196 8.347716 8.555173 8.272375 8.857763 39 H 8.597765 7.282561 6.933645 7.070195 7.209481 40 H 6.820413 5.136507 4.617567 4.606849 4.785570 41 H 3.993810 3.820292 2.723204 3.860304 3.814280 42 H 5.520893 6.127853 5.434079 6.172877 6.060656 43 H 5.014846 5.072945 4.697425 5.095097 5.350755 44 H 2.726352 1.091399 2.187957 2.814940 4.224988 45 H 3.301553 1.091499 2.176594 2.730017 4.173129 46 H 6.055763 4.217259 2.780180 2.167488 1.092404 47 H 6.834435 4.708817 3.511356 2.171037 1.093014 48 H 5.861768 4.237486 2.826191 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608062 5.696983 0.000000 20 C 3.594517 2.534558 1.468925 4.228160 0.000000 21 C 4.719754 3.026626 2.501582 3.716315 1.402132 22 C 5.975485 4.403888 3.772467 2.451256 2.423249 23 C 6.322951 5.203981 4.267894 1.429100 2.799060 24 C 5.540320 4.941785 3.762217 2.451888 2.423444 25 C 4.157100 3.761961 2.484975 3.717585 1.401496 26 C 3.860786 6.241051 5.752081 10.290037 6.760418 27 C 4.869612 7.232945 6.550393 10.525406 7.367875 28 C 6.123987 8.525270 7.902971 11.860790 8.747643 29 C 6.573553 8.983447 8.548521 12.909424 9.544150 30 C 5.868157 8.211956 7.959614 12.727797 9.090932 31 C 4.526454 6.850064 6.606924 11.486442 7.762232 32 H 6.751998 7.919986 7.032534 8.868965 7.123476 33 H 5.723517 7.622192 7.212804 11.277779 8.073476 34 H 2.436189 4.184686 3.169493 7.100530 3.779844 35 H 2.118643 4.260396 4.329887 9.798368 5.699541 36 H 3.490158 1.080555 2.214651 6.603659 2.938674 37 H 4.826324 2.738694 2.728248 4.582034 2.162193 38 H 6.863797 5.067708 4.646990 2.672758 3.406914 39 H 6.182560 5.881277 4.631995 2.674342 3.407062 40 H 3.777514 4.032285 2.684770 4.592372 2.151113 41 H 4.887107 7.130765 6.272196 9.761657 6.903004 42 H 7.638113 10.050435 9.625273 13.927482 10.614801 43 H 6.513101 8.771920 8.660999 13.621284 9.867018 44 H 3.381917 5.137866 5.005697 9.878792 6.125872 45 H 2.550388 3.917370 3.530025 8.124236 4.475588 46 H 2.764065 4.794653 4.184810 8.566153 5.079898 47 H 2.689891 4.481065 4.392498 9.426434 5.577330 48 H 3.434239 5.704165 5.400078 10.234705 6.522233 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788677 2.410461 1.385673 0.000000 26 C 8.033763 9.075248 9.029443 7.920558 6.709408 27 C 8.700365 9.608565 9.363333 8.141112 7.055688 28 C 10.083178 10.991806 10.722636 9.478818 8.417628 29 C 10.843150 11.851442 11.708757 10.519761 9.377265 30 C 10.324435 11.432509 11.452545 10.358163 9.126907 31 C 8.970352 10.102081 10.183122 9.140831 7.877983 32 H 7.902009 8.349420 8.074915 7.306896 6.800060 33 H 9.095409 10.057610 10.110032 9.201437 8.145135 34 H 5.110567 6.003473 5.847812 4.729491 3.537610 35 H 6.800725 8.070146 8.398352 7.541227 6.166404 36 H 2.928712 4.249051 5.271930 5.285639 4.289507 37 H 1.085130 2.132944 3.388721 3.873457 3.402563 38 H 2.147212 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395887 3.872885 3.394234 2.143170 1.084234 41 H 8.253180 9.046729 8.670194 7.395976 6.411859 42 H 11.920639 12.917978 12.746561 11.537083 10.416438 43 H 11.053933 12.214224 12.317436 11.269094 10.005230 44 H 7.092534 8.250048 8.560342 7.781426 6.545130 45 H 5.418942 6.519344 6.815929 6.094596 4.903509 46 H 6.435309 7.421520 7.300210 6.144131 4.914740 47 H 6.773077 7.928188 8.083043 7.119468 5.808739 48 H 7.826880 8.928803 8.928339 7.816212 6.534879 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632339 5.619114 6.445050 7.211786 7.222852 33 H 3.133960 3.638469 4.047261 4.051567 3.593582 34 H 3.193906 3.608863 4.993665 5.875492 5.632472 35 H 2.760413 4.038210 4.995287 5.051055 4.097994 36 H 7.295020 8.309030 9.596141 10.023520 9.207208 37 H 8.337172 9.144801 10.514341 11.160458 10.517347 38 H 10.054487 10.633240 12.018589 12.848757 12.383742 39 H 8.143535 8.179329 9.463130 10.596758 10.577018 40 H 5.888150 6.118078 7.457764 8.466648 8.308299 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736132 3.983717 4.921167 4.976803 4.043485 45 H 3.459559 4.486994 5.711445 6.133493 5.428811 46 H 3.321160 3.652277 4.735096 5.441102 5.223919 47 H 4.005068 4.724223 5.637667 5.959449 5.405797 48 H 2.663181 3.187436 3.925589 4.235472 3.849012 31 32 33 34 35 31 C 0.000000 32 H 6.483057 0.000000 33 H 3.099035 4.160671 0.000000 34 H 4.432177 4.992611 4.943496 0.000000 35 H 2.826885 7.117658 4.779467 3.483025 0.000000 36 H 7.847492 8.722894 8.547679 5.226745 5.203742 37 H 9.140205 8.363612 9.278184 5.640285 6.814227 38 H 11.037434 9.107746 10.902311 7.027924 8.939592 39 H 9.436741 7.356008 9.471111 5.015989 8.079459 40 H 7.118488 6.432129 7.550327 2.749115 5.623598 41 H 3.368667 5.273152 4.193641 3.168537 4.519167 42 H 3.389583 7.994713 4.818587 6.929467 6.058259 43 H 2.135477 8.013840 4.107946 6.553553 4.569802 44 H 2.800653 5.152355 2.688979 3.638204 2.564071 45 H 4.101931 4.590909 3.792123 2.551055 3.022435 46 H 4.247326 7.394419 6.229638 2.649482 3.061933 47 H 4.426930 8.580174 6.823552 3.884181 2.514480 48 H 3.065668 7.872798 5.720525 3.745655 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306874 0.000000 38 H 4.709214 2.457823 0.000000 39 H 6.300243 4.958166 4.303582 0.000000 40 H 4.761538 4.298864 4.957516 2.473737 0.000000 41 H 8.207780 8.808562 10.093131 7.332192 5.429197 42 H 11.086565 12.243671 13.920540 11.572753 9.485735 43 H 9.717756 11.163444 13.134120 11.540358 9.228551 44 H 6.028969 7.106414 9.059710 8.294951 6.099181 45 H 4.822934 5.523227 7.340135 6.664955 4.587909 46 H 5.806151 6.871107 8.446862 6.371421 4.035815 47 H 5.371766 6.958775 8.857363 7.538869 5.152538 48 H 6.700815 8.106806 9.918440 8.081818 5.696729 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469436 5.976529 4.522273 0.000000 45 H 4.562966 7.192362 6.079103 1.773114 0.000000 46 H 3.491172 6.396885 6.059434 4.762522 4.399949 47 H 4.892511 6.874093 5.986093 4.910834 4.820456 48 H 3.549995 5.132953 4.547076 4.414824 4.733947 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307190 0.0724262 0.0656038 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9915801707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000047 -0.000005 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1860. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1102 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2858 2397. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000077 -0.000000237 -0.000000328 2 9 0.000000165 0.000000408 0.000000252 3 9 0.000000415 0.000001056 0.000000295 4 8 0.000000112 0.000000306 0.000000039 5 7 0.000000017 0.000000045 0.000000688 6 7 -0.000000187 0.000000009 0.000000487 7 7 0.000000065 0.000000310 0.000000874 8 7 -0.000000147 -0.000000346 -0.000000358 9 7 -0.000000374 -0.000001100 -0.000000520 10 6 -0.000000138 0.000000017 0.000000868 11 6 -0.000000091 0.000000112 0.000000783 12 6 0.000000006 0.000000073 0.000000306 13 6 0.000000066 0.000000298 0.000000056 14 6 0.000000107 0.000000104 -0.000000106 15 6 0.000000240 0.000000323 -0.000000379 16 6 0.000000059 -0.000000120 -0.000000223 17 6 -0.000000150 -0.000000503 -0.000000420 18 6 -0.000000087 -0.000000445 -0.000000355 19 6 -0.000000364 -0.000000946 -0.000000531 20 6 -0.000000183 -0.000000587 -0.000000410 21 6 -0.000000306 -0.000000910 -0.000000427 22 6 -0.000000308 -0.000000994 -0.000000474 23 6 -0.000000264 -0.000000871 -0.000000436 24 6 -0.000000185 -0.000000594 -0.000000387 25 6 -0.000000115 -0.000000404 -0.000000395 26 6 0.000000091 0.000000480 0.000000166 27 6 0.000000230 0.000000665 0.000000211 28 6 0.000000325 0.000000894 0.000000310 29 6 0.000000385 0.000000989 0.000000343 30 6 0.000000262 0.000000825 0.000000366 31 6 0.000000214 0.000000549 0.000000277 32 1 -0.000000122 -0.000000008 0.000000877 33 1 0.000000047 0.000000375 0.000000769 34 1 0.000000006 -0.000000011 -0.000000051 35 1 0.000000057 0.000000126 -0.000000134 36 1 -0.000000239 -0.000000709 -0.000000483 37 1 -0.000000343 -0.000000967 -0.000000423 38 1 -0.000000424 -0.000001181 -0.000000495 39 1 -0.000000147 -0.000000481 -0.000000431 40 1 -0.000000053 -0.000000260 -0.000000366 41 1 0.000000211 0.000000609 0.000000136 42 1 0.000000425 0.000001176 0.000000415 43 1 0.000000301 0.000000872 0.000000390 44 1 -0.000000011 0.000000105 0.000000350 45 1 -0.000000136 -0.000000125 0.000000190 46 1 0.000000187 0.000000310 -0.000000424 47 1 0.000000193 0.000000253 -0.000000576 48 1 0.000000267 0.000000509 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001181 RMS 0.000000451 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 0.000000028 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= -4.77D-11 DEPred=-8.58D-12 R= 5.57D+00 Trust test= 5.57D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.32852376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 -0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 -0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59090 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 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0.00122 D121 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 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 0.000020 0.000004 NO Predicted change in Energy=-1.690478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.974690 6.690761 2 9 0 -2.005712 10.809889 2.800684 3 9 0 2.376883 9.376344 -0.045204 4 8 0 1.082202 8.429154 4.468245 5 7 0 1.113725 11.197462 5.094418 6 7 0 2.110732 10.925698 5.960570 7 7 0 2.709672 12.600568 4.564307 8 7 0 -0.487486 7.381426 6.489830 9 7 0 3.762027 4.214170 11.976208 10 6 0 3.041273 11.791810 5.602524 11 6 0 1.488459 12.192839 4.270745 12 6 0 -0.111223 10.433392 5.111897 13 6 0 -0.056027 9.193827 4.178893 14 6 0 -1.351087 8.339119 4.375555 15 6 0 -1.359640 7.114140 3.454089 16 6 0 -1.472873 7.892051 5.805472 17 6 0 -2.183146 7.278341 8.048180 18 6 0 -0.863340 7.033938 7.768628 19 6 0 2.979138 4.695374 11.264641 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114190 6.366094 10.060063 22 6 0 0.815954 5.792537 10.910348 23 6 0 2.015210 5.286093 10.390444 24 6 0 2.268736 5.363321 9.014989 25 6 0 1.329043 5.936210 8.173048 26 6 0 0.063084 9.648904 2.729765 27 6 0 1.179771 9.297355 1.971190 28 6 0 1.290969 9.730392 0.659124 29 6 0 0.322974 10.513904 0.051133 30 6 0 -0.795759 10.871926 0.795768 31 6 0 -0.904813 10.438427 2.106543 32 1 0 3.992246 11.844982 6.115372 33 1 0 0.847742 12.585387 3.493334 34 1 0 0.913498 7.994713 5.326201 35 1 0 -2.211900 8.970714 4.138447 36 1 0 -2.733202 7.070676 8.954775 37 1 0 -1.027597 6.774988 10.479589 38 1 0 0.624866 5.741254 11.976802 39 1 0 3.197446 4.972049 8.613623 40 1 0 1.520218 5.990328 7.107174 41 1 0 1.956272 8.687225 2.415417 42 1 0 0.444785 10.833873 -0.977525 43 1 0 -1.585661 11.482756 0.372736 44 1 0 -0.939444 11.086308 4.831002 45 1 0 -0.257527 10.108586 6.143626 46 1 0 -0.475117 6.499510 3.636287 47 1 0 -2.250846 6.507579 3.634407 48 1 0 -1.360420 7.421573 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638189 4.240740 4.790051 0.000000 5 N 5.436663 3.891313 5.597120 2.838418 0.000000 6 N 5.915080 5.190704 6.208112 3.085067 1.348369 7 N 7.622598 5.343383 5.635065 4.478681 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367286 9 N 9.343900 12.687023 13.156026 9.017597 10.155733 10 C 7.197947 5.855470 6.178408 4.053641 2.080111 11 C 6.593032 4.035202 5.229661 3.790696 1.345227 12 C 4.083233 3.012066 5.822689 2.419819 1.443817 13 C 4.030935 2.883121 4.878049 1.401434 2.494206 14 C 2.844725 3.002242 5.875092 2.436718 3.842160 15 C 3.713295 3.808269 5.596805 2.953026 5.047944 16 C 1.735558 4.222138 7.159201 2.933439 4.256975 17 C 1.713547 6.327680 9.523569 4.980242 5.912156 18 C 2.541054 6.343760 8.777350 4.077289 5.328707 19 C 8.184604 11.570419 12.255072 7.983137 9.155795 20 C 3.980310 7.628430 9.477667 4.755231 6.038313 21 C 4.696554 8.719160 10.834366 6.079145 7.036158 22 C 6.070422 9.944962 11.632037 6.965869 7.945245 23 C 6.760362 10.211983 11.214442 6.769178 7.987794 24 C 6.292556 9.303419 9.909751 5.610711 7.123352 25 C 4.977691 7.983460 8.970627 4.472277 6.099598 26 C 5.258510 2.373360 3.623314 2.355569 3.015537 27 C 6.417900 3.622586 2.346308 2.645482 3.656408 28 C 7.587000 4.076726 1.341878 4.030658 4.674991 29 C 7.831497 3.615303 2.349865 4.943024 5.150462 30 C 6.916898 2.342546 3.606890 4.793846 4.714922 31 C 5.596671 1.353438 4.065411 3.682804 3.684838 32 H 7.980656 6.930662 6.830539 4.780091 3.122100 33 H 6.782822 3.431379 5.015724 4.275477 2.135545 34 H 4.110056 4.777577 5.736061 0.976366 3.217362 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448669 7.237665 10.603240 6.044148 6.836049 37 H 4.420603 8.729417 11.363486 6.582080 7.289967 38 H 6.768008 10.807967 12.681170 7.988266 8.796386 39 H 7.118212 9.743895 9.749176 5.797412 7.448656 40 H 4.920740 7.362487 7.959617 3.619900 5.597381 41 H 6.556614 4.511258 2.589683 2.246041 3.766725 42 H 8.865274 4.503374 2.593572 5.987102 6.119491 43 H 7.356769 2.554236 4.507039 5.763260 5.446316 44 H 4.151766 2.309875 6.139983 3.358440 2.072980 45 H 3.489194 3.837087 6.765938 2.724384 2.041279 46 H 4.206827 4.649766 5.473888 2.615516 5.169267 47 H 3.464305 4.389198 6.571547 3.936616 5.953736 48 H 4.608591 3.471784 4.877948 3.352112 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416299 0.000000 9 N 9.162929 11.241681 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927938 0.000000 11 C 2.201903 1.320524 5.654943 11.322651 2.084632 12 C 2.428929 3.599160 3.369684 10.039898 3.467600 13 C 3.296755 4.404942 2.968398 10.008628 4.285967 14 C 4.602918 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920460 3.169830 10.357017 6.772326 16 C 4.697797 6.419058 1.303868 8.888699 5.968821 17 C 6.008221 8.025156 2.305287 7.756522 7.324424 18 C 5.221108 7.349928 1.377439 6.859215 6.524979 19 C 8.228258 10.366252 6.483145 1.162239 9.078702 20 C 5.608519 7.846400 2.461030 5.390397 6.827368 21 C 6.522738 8.777596 3.730524 4.829850 7.698376 22 C 7.247488 9.497772 4.874885 3.508083 8.313622 23 C 7.172033 9.376977 5.086127 2.591339 8.142563 24 C 6.347793 8.507687 4.248051 3.509883 7.318962 25 C 5.513717 7.703428 2.867341 4.832066 6.620224 26 C 4.032514 4.368328 4.425232 11.345273 4.659872 27 C 4.408326 4.469459 5.183497 11.515519 4.782686 28 C 5.496008 5.049860 6.532815 12.830090 5.634733 29 C 6.187657 5.515363 7.205976 13.918374 6.311904 30 C 5.926699 5.429377 6.685878 13.787724 6.218834 31 C 4.917771 4.876470 5.360282 12.567062 5.442897 32 H 2.099795 2.149816 6.334946 9.624536 1.081753 33 H 3.230629 2.148021 6.151669 12.269046 3.144841 34 H 3.229004 5.002062 1.921694 8.162671 4.361391 35 H 5.082051 6.130176 3.320910 10.942715 6.139864 36 H 6.876784 8.915199 3.348994 7.712113 8.177484 37 H 6.891955 9.104676 4.071567 5.633663 8.093823 38 H 8.079685 10.312210 5.833896 3.489092 9.114805 39 H 6.607993 8.650386 4.888181 3.492866 7.456557 40 H 5.101106 7.181660 2.519353 5.646940 6.183427 41 H 4.195560 4.527647 4.927261 10.708767 4.579664 42 H 7.135894 6.242021 8.279488 14.920582 7.138378 43 H 6.722910 6.104806 7.446189 14.699342 6.989615 44 H 3.256577 3.959817 4.084376 10.971968 4.115712 45 H 2.511938 4.184314 2.758648 9.215203 3.742741 46 H 5.628503 6.944567 2.986745 9.629665 6.651280 47 H 6.629794 7.911761 3.467923 10.535653 7.733246 48 H 6.080010 6.931682 4.176795 11.319271 6.978182 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374603 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879777 3.914627 2.559267 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782151 4.813014 3.912257 4.670203 18 C 6.661861 4.379519 4.266506 3.668016 4.343730 19 C 10.360921 8.962781 8.925029 8.915562 9.256357 20 C 7.374860 5.359816 5.279501 4.930516 5.474341 21 C 8.368730 6.405253 6.525919 6.142994 6.763846 22 C 9.246645 7.484600 7.592207 7.340618 7.878810 23 C 9.242906 7.673296 7.625207 7.538688 7.927445 24 C 8.352185 6.826709 6.592809 6.594152 6.866883 25 C 7.375552 5.627580 5.337018 5.232401 5.557437 26 C 3.298169 2.514032 1.523567 2.534569 2.995633 27 C 3.710400 3.580682 2.532167 3.620004 3.662516 28 C 4.375666 4.720968 3.806714 4.767385 4.656429 29 C 4.688529 5.079994 4.350247 5.121796 5.096047 30 C 4.363247 4.392023 3.848214 4.420223 4.637412 31 C 3.672803 3.108369 2.562050 3.123246 3.615747 32 H 3.129313 4.453988 5.212206 6.623386 7.622727 33 H 1.081194 2.858399 3.576237 4.862506 5.899884 34 H 4.366787 2.653891 1.922023 2.480058 3.073657 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123983 5.740239 5.872315 4.948580 5.669754 37 H 8.615880 6.560167 6.818614 6.309547 7.041514 38 H 10.087222 8.347749 8.555189 8.272379 8.857749 39 H 8.597734 7.282558 6.933637 7.070186 7.209464 40 H 6.820372 5.136492 4.617552 4.606838 4.785558 41 H 3.993797 3.820293 2.723204 3.860303 3.814277 42 H 5.520904 6.127854 5.434079 6.172878 6.060658 43 H 5.014868 5.072945 4.697425 5.095099 5.350759 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301554 1.091499 2.176594 2.730012 4.173125 46 H 6.055754 4.217259 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594516 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290041 6.760421 27 C 4.869611 7.232941 6.550392 10.525406 7.367875 28 C 6.123987 8.525267 7.902971 11.860789 8.747643 29 C 6.573553 8.983444 8.548522 12.909425 9.544151 30 C 5.868157 8.211953 7.959616 12.727802 9.090935 31 C 4.526455 6.850060 6.606925 11.486448 7.762236 32 H 6.751979 7.919938 7.032504 8.868949 7.123450 33 H 5.723517 7.622181 7.212803 11.277782 8.073478 34 H 2.436186 4.184682 3.169493 7.100533 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761654 6.903003 42 H 7.638114 10.050432 9.625274 13.927482 10.614802 43 H 6.513102 8.771917 8.661001 13.621289 9.867022 44 H 3.381925 5.137864 5.005711 9.878818 6.125892 45 H 2.550381 3.917349 3.530029 8.124264 4.475604 46 H 2.764064 4.794659 4.184803 8.566129 5.079883 47 H 2.689893 4.481077 4.392494 9.426414 5.577318 48 H 3.434239 5.704170 5.400074 10.234687 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033775 9.075259 9.029447 7.920553 6.709402 27 C 8.700373 9.608572 9.363333 8.141104 7.055679 28 C 10.083185 10.991812 10.722635 9.478809 8.417619 29 C 10.843160 11.851451 11.708758 10.519754 9.377257 30 C 10.324447 11.432521 11.452549 10.358159 9.126901 31 C 8.970365 10.102094 10.183128 9.140828 7.877978 32 H 7.902001 8.349414 8.074896 7.306860 6.800019 33 H 9.095430 10.057630 10.110035 9.201421 8.145117 34 H 5.110576 6.003481 5.847815 4.729487 3.537604 35 H 6.800733 8.070152 8.398354 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253186 9.046734 8.670192 7.395967 6.411849 42 H 11.920649 12.917986 12.746562 11.537075 10.416429 43 H 11.053947 12.214238 12.317441 11.269090 10.005225 44 H 7.092570 8.250084 8.560367 7.781437 6.545137 45 H 5.418973 6.519377 6.815955 6.094610 4.903517 46 H 6.435291 7.421499 7.300188 6.144111 4.914723 47 H 6.773062 7.928169 8.083025 7.119453 5.808728 48 H 7.826870 8.928790 8.928322 7.816195 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632354 5.619133 6.445078 7.211818 7.222881 33 H 3.133954 3.638451 4.047246 4.051564 3.593593 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038209 4.995287 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023516 9.207202 37 H 8.337191 9.144816 10.514357 11.160476 10.517368 38 H 10.054502 10.633251 12.018600 12.848770 12.383759 39 H 8.143524 8.179315 9.463115 10.596744 10.577007 40 H 5.888134 6.118060 7.457747 8.466632 8.308284 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976795 4.043478 45 H 3.459559 4.486997 5.711448 6.133493 5.428809 46 H 3.321163 3.652278 4.735098 5.441106 5.223924 47 H 4.005068 4.724222 5.637666 5.959450 5.405800 48 H 2.663181 3.187433 3.925587 4.235474 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483077 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432177 4.992600 4.943483 0.000000 35 H 2.826887 7.117659 4.779482 3.483023 0.000000 36 H 7.847485 8.722835 8.547663 5.226740 5.203740 37 H 9.140227 8.363615 9.278222 5.640300 6.814240 38 H 11.037452 9.107750 10.902342 7.027935 8.939601 39 H 9.436731 7.355962 9.471082 5.015980 8.079452 40 H 7.118474 6.432073 7.550289 2.749096 5.623588 41 H 3.368667 5.273166 4.193616 3.168535 4.519165 42 H 3.389583 7.994749 4.818585 6.929466 6.058260 43 H 2.135477 8.013870 4.107965 6.553553 4.569804 44 H 2.800647 5.152354 2.688983 3.638211 2.564082 45 H 4.101928 4.590908 3.792125 2.551067 3.022428 46 H 4.247331 7.394408 6.229631 2.649471 3.061933 47 H 4.426933 8.580166 6.823555 3.884173 2.514480 48 H 3.065672 7.872798 5.720525 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306854 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761550 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808575 10.093139 7.332175 5.429178 42 H 11.086561 12.243689 13.920553 11.572737 9.485718 43 H 9.717751 11.163466 13.134139 11.540348 9.228537 44 H 6.028961 7.106461 9.059753 8.294953 6.099173 45 H 4.822906 5.523266 7.340174 6.664964 4.587903 46 H 5.806160 6.871092 8.446840 6.371399 4.035801 47 H 5.371783 6.958761 8.857342 7.538854 5.152531 48 H 6.700824 8.106801 9.918427 8.081798 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976521 4.522267 0.000000 45 H 4.562972 7.192363 6.079099 1.773114 0.000000 46 H 3.491171 6.396889 6.059440 4.762527 4.399947 47 H 4.892508 6.874094 5.986097 4.910843 4.820451 48 H 3.549989 5.132955 4.547082 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918256316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000044 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2415 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1841. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3048 2476. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 -0.000000304 -0.000000382 2 9 0.000000179 0.000000393 0.000000306 3 9 0.000000383 0.000001051 0.000000322 4 8 0.000000075 0.000000187 0.000000110 5 7 0.000000017 0.000000092 0.000000469 6 7 -0.000000084 -0.000000063 0.000000731 7 7 -0.000000173 0.000000161 0.000001001 8 7 0.000000065 -0.000000214 -0.000000096 9 7 -0.000000391 -0.000001083 -0.000000536 10 6 -0.000000047 0.000000089 0.000000630 11 6 0.000000123 0.000000398 0.000000725 12 6 -0.000000140 0.000000041 0.000000279 13 6 0.000000102 0.000000041 0.000000115 14 6 0.000000161 0.000000177 -0.000000203 15 6 0.000000215 0.000000326 -0.000000403 16 6 -0.000000099 -0.000000051 -0.000000296 17 6 -0.000000133 -0.000000591 -0.000000383 18 6 -0.000000167 -0.000000436 -0.000000435 19 6 -0.000000172 -0.000001077 -0.000000346 20 6 -0.000000176 -0.000000603 -0.000000374 21 6 -0.000000297 -0.000000828 -0.000000463 22 6 -0.000000454 -0.000000912 -0.000000419 23 6 -0.000000335 -0.000000815 -0.000000550 24 6 -0.000000164 -0.000000590 -0.000000544 25 6 -0.000000191 -0.000000463 -0.000000385 26 6 0.000000062 0.000000563 0.000000210 27 6 0.000000323 0.000000649 0.000000125 28 6 0.000000331 0.000000915 0.000000272 29 6 0.000000340 0.000000994 0.000000377 30 6 0.000000343 0.000000809 0.000000322 31 6 0.000000150 0.000000571 0.000000238 32 1 -0.000000166 -0.000000029 0.000000887 33 1 0.000000027 0.000000341 0.000000812 34 1 0.000000002 0.000000063 -0.000000094 35 1 0.000000043 0.000000201 -0.000000136 36 1 -0.000000219 -0.000000737 -0.000000533 37 1 -0.000000315 -0.000000949 -0.000000422 38 1 -0.000000400 -0.000001176 -0.000000449 39 1 -0.000000122 -0.000000522 -0.000000426 40 1 -0.000000057 -0.000000283 -0.000000368 41 1 0.000000227 0.000000593 0.000000152 42 1 0.000000422 0.000001174 0.000000441 43 1 0.000000314 0.000000870 0.000000408 44 1 -0.000000077 0.000000089 0.000000359 45 1 -0.000000106 -0.000000150 0.000000276 46 1 0.000000192 0.000000306 -0.000000424 47 1 0.000000185 0.000000266 -0.000000553 48 1 0.000000266 0.000000514 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001176 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000038 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= 4.50D-11 DEPred=-1.69D-11 R=-2.66D+00 Trust test=-2.66D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.71255872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59090 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 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2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 -0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 -0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 -0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.160883D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963377 7.974672 6.690752 2 9 0 -2.005709 10.809893 2.800693 3 9 0 2.376879 9.376350 -0.045208 4 8 0 1.082204 8.429149 4.468242 5 7 0 1.113727 11.197458 5.094419 6 7 0 2.110739 10.925690 5.960564 7 7 0 2.709668 12.600571 4.564310 8 7 0 -0.487484 7.381425 6.489829 9 7 0 3.762026 4.214184 11.976218 10 6 0 3.041277 11.791806 5.602519 11 6 0 1.488454 12.192841 4.270751 12 6 0 -0.111220 10.433386 5.111899 13 6 0 -0.056025 9.193823 4.178892 14 6 0 -1.351085 8.339116 4.375552 15 6 0 -1.359639 7.114139 3.454084 16 6 0 -1.472872 7.892045 5.805468 17 6 0 -2.183150 7.278325 8.048173 18 6 0 -0.863340 7.033932 7.768624 19 6 0 2.979137 4.695384 11.264648 20 6 0 0.124098 6.441113 8.680365 21 6 0 -0.114185 6.366112 10.060064 22 6 0 0.815960 5.792560 10.910352 23 6 0 2.015209 5.286100 10.390449 24 6 0 2.268729 5.363308 9.014992 25 6 0 1.329036 5.936194 8.173047 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179771 9.297356 1.971188 28 6 0 1.290966 9.730397 0.659123 29 6 0 0.322972 10.513914 0.051136 30 6 0 -0.795758 10.871935 0.795775 31 6 0 -0.904812 10.438431 2.106548 32 1 0 3.992252 11.844977 6.115362 33 1 0 0.847733 12.585394 3.493346 34 1 0 0.913500 7.994708 5.326199 35 1 0 -2.211898 8.970713 4.138445 36 1 0 -2.733207 7.070652 8.954764 37 1 0 -1.027587 6.775019 10.479589 38 1 0 0.624876 5.741291 11.976808 39 1 0 3.197434 4.972024 8.613626 40 1 0 1.520207 5.990298 7.107172 41 1 0 1.956271 8.687223 2.415412 42 1 0 0.444782 10.833886 -0.977521 43 1 0 -1.585661 11.482767 0.372747 44 1 0 -0.939443 11.086302 4.831007 45 1 0 -0.257522 10.108578 6.143628 46 1 0 -0.475117 6.499507 3.636281 47 1 0 -2.250846 6.507579 3.634400 48 1 0 -1.360418 7.421574 2.405466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638192 4.240739 4.790053 0.000000 5 N 5.436673 3.891306 5.597120 2.838420 0.000000 6 N 5.915094 5.190697 6.208107 3.085066 1.348369 7 N 7.622607 5.343374 5.635069 4.478686 2.190152 8 N 2.553891 5.260145 7.408847 2.765585 4.367283 9 N 9.343900 12.687017 13.156036 9.017598 10.155725 10 C 7.197960 5.855463 6.178404 4.053642 2.080111 11 C 6.593038 4.035194 5.229668 3.790702 1.345227 12 C 4.083240 3.012062 5.822690 2.419819 1.443817 13 C 4.030938 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875091 2.436718 3.842160 15 C 3.713289 3.808270 5.596803 2.953026 5.047944 16 C 1.735558 4.222135 7.159201 2.933439 4.256976 17 C 1.713547 6.327677 9.523570 4.980244 5.912163 18 C 2.541054 6.343755 8.777353 4.077290 5.328708 19 C 8.184603 11.570413 12.255081 7.983138 9.155788 20 C 3.980310 7.628424 9.477672 4.755232 6.038311 21 C 4.696554 8.719147 10.834365 6.079140 7.036143 22 C 6.070422 9.944950 11.632039 6.965865 7.945230 23 C 6.760362 10.211976 11.214450 6.769179 7.987788 24 C 6.292554 9.303419 9.909764 5.610718 7.123358 25 C 4.977690 7.983461 8.970640 4.472285 6.099607 26 C 5.258511 2.373359 3.623314 2.355569 3.015535 27 C 6.417901 3.622585 2.346308 2.645483 3.656408 28 C 7.586999 4.076726 1.341878 4.030660 4.674990 29 C 7.831496 3.615303 2.349865 4.943025 5.150459 30 C 6.916896 2.342547 3.606890 4.793846 4.714917 31 C 5.596671 1.353438 4.065411 3.682804 3.684833 32 H 7.980670 6.930654 6.830533 4.780091 3.122100 33 H 6.782825 3.431370 5.015737 4.275485 2.135545 34 H 4.110059 4.777575 5.736064 0.976365 3.217362 35 H 2.840966 2.283568 6.222891 3.354573 4.114859 36 H 2.448669 7.237663 10.603241 6.044150 6.836059 37 H 4.420603 8.729397 11.363479 6.582070 7.289942 38 H 6.768008 10.807950 12.681168 7.988259 8.796363 39 H 7.118211 9.743901 9.749195 5.797423 7.448670 40 H 4.920739 7.362496 7.959635 3.619916 5.597403 41 H 6.556615 4.511258 2.589683 2.246043 3.766728 42 H 8.865273 4.503374 2.593573 5.987103 6.119488 43 H 7.356768 2.554236 4.507039 5.763260 5.446309 44 H 4.151771 2.309870 6.139984 3.358440 2.072980 45 H 3.489205 3.837084 6.765938 2.724384 2.041280 46 H 4.206821 4.649768 5.473889 2.615516 5.169269 47 H 3.464297 4.389199 6.571544 3.936615 5.953736 48 H 4.608587 3.471787 4.877944 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426364 6.416299 0.000000 9 N 9.162922 11.241678 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927934 0.000000 11 C 2.201904 1.320524 5.654942 11.322646 2.084632 12 C 2.428930 3.599160 3.369679 10.039890 3.467600 13 C 3.296754 4.404944 2.968396 10.008626 4.285966 14 C 4.602919 5.889427 2.476519 10.046347 5.720084 15 C 5.731831 6.920462 3.169834 10.357025 6.772326 16 C 4.697800 6.419060 1.303868 8.888699 5.968824 17 C 6.008233 8.025165 2.305287 7.756521 7.324436 18 C 5.221112 7.349931 1.377438 6.859215 6.524984 19 C 8.228252 10.366249 6.483146 1.162239 9.078699 20 C 5.608519 7.846401 2.461030 5.390397 6.827370 21 C 6.522725 8.777582 3.730522 4.829850 7.698363 22 C 7.247474 9.497758 4.874883 3.508083 8.313609 23 C 7.172028 9.376975 5.086127 2.591339 8.142561 24 C 6.347801 8.507701 4.248053 3.509884 7.318974 25 C 5.513729 7.703444 2.867344 4.832066 6.620240 26 C 4.032509 4.368328 4.425231 11.345273 4.659867 27 C 4.408322 4.469462 5.183498 11.515524 4.782683 28 C 5.496002 5.049861 6.532817 12.830097 5.634728 29 C 6.187650 5.515359 7.205976 13.918378 6.311896 30 C 5.926691 5.429369 6.685876 13.787724 6.218826 31 C 4.917765 4.876464 5.360280 12.567060 5.442890 32 H 2.099795 2.149816 6.334947 9.624533 1.081753 33 H 3.230629 2.148021 6.151667 12.269041 3.144841 34 H 3.229002 5.002066 1.921694 8.162672 4.361391 35 H 5.082051 6.130175 3.320910 10.942715 6.139863 36 H 6.876799 8.915211 3.348993 7.712110 8.177500 37 H 6.891933 9.104650 4.071563 5.633663 8.093801 38 H 8.079664 10.312187 5.833894 3.489092 9.114783 39 H 6.608009 8.650411 4.888185 3.492866 7.456579 40 H 5.101131 7.181691 2.519359 5.646941 6.183457 41 H 4.195558 4.527655 4.927264 10.708774 4.579664 42 H 7.135886 6.242017 8.279488 14.920587 7.138370 43 H 6.722902 6.104796 7.446187 14.699340 6.989605 44 H 3.256579 3.959816 4.084369 10.971957 4.115713 45 H 2.511940 4.184315 2.758641 9.215191 3.742743 46 H 5.628503 6.944571 2.986749 9.629675 6.651282 47 H 6.629794 7.911762 3.467929 10.535664 7.733247 48 H 6.080007 6.931681 4.176798 11.319278 6.978179 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374606 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879779 3.914627 2.559266 1.532888 0.000000 16 C 5.442578 2.965392 2.519490 1.503118 2.479308 17 C 7.204308 4.782155 4.813016 3.912257 4.670202 18 C 6.661862 4.379516 4.266505 3.668016 4.343732 19 C 10.360917 8.962773 8.925027 8.915563 9.256364 20 C 7.374859 5.359811 5.279499 4.930517 5.474345 21 C 8.368714 6.405237 6.525911 6.142992 6.763851 22 C 9.246630 7.484584 7.592200 7.340616 7.878816 23 C 9.242903 7.673288 7.625205 7.538689 7.927451 24 C 8.352195 6.826711 6.592813 6.594156 6.866889 25 C 7.375565 5.627584 5.337023 5.232405 5.557441 26 C 3.298170 2.514032 1.523567 2.534568 2.995633 27 C 3.710406 3.580683 2.532167 3.620003 3.662515 28 C 4.375670 4.720968 3.806715 4.767384 4.656428 29 C 4.688528 5.079993 4.350247 5.121795 5.096047 30 C 4.363242 4.392021 3.848214 4.420222 4.637412 31 C 3.672799 3.108367 2.562049 3.123245 3.615748 32 H 3.129313 4.453988 5.212204 6.623387 7.622727 33 H 1.081194 2.858398 3.576242 4.862506 5.899887 34 H 4.366791 2.653889 1.922022 2.480060 3.073659 35 H 4.908383 2.738590 2.167764 1.093678 2.154428 36 H 8.123991 5.740245 5.872317 4.948580 5.669750 37 H 8.615853 6.560143 6.818601 6.309542 7.041519 38 H 10.087198 8.347728 8.555179 8.272376 8.857756 39 H 8.597754 7.282566 6.933646 7.070192 7.209469 40 H 6.820399 5.136507 4.617565 4.606844 4.785560 41 H 3.993807 3.820295 2.723205 3.860303 3.814275 42 H 5.520903 6.127852 5.434079 6.172877 6.060658 43 H 5.014860 5.072942 4.697424 5.095098 5.350760 44 H 2.726353 1.091399 2.187957 2.814946 4.224993 45 H 3.301553 1.091499 2.176595 2.730013 4.173126 46 H 6.055759 4.217259 2.780181 2.167488 1.092404 47 H 6.834436 4.708818 3.511356 2.171037 1.093014 48 H 5.861770 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719755 3.026625 2.501582 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322951 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451889 2.423444 25 C 4.157099 3.761962 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290041 6.760420 27 C 4.869612 7.232943 6.550394 10.525411 7.367878 28 C 6.123987 8.525268 7.902973 11.860795 8.747645 29 C 6.573552 8.983444 8.548522 12.909429 9.544152 30 C 5.868156 8.211952 7.959614 12.727801 9.090934 31 C 4.526453 6.850060 6.606923 11.486446 7.762234 32 H 6.751984 7.919953 7.032511 8.868947 7.123454 33 H 5.723517 7.622183 7.212802 11.277778 8.073475 34 H 2.436188 4.184685 3.169494 7.100533 3.779847 35 H 2.118643 4.260395 4.329887 9.798370 5.699542 36 H 3.490157 1.080555 2.214651 6.603661 2.938675 37 H 4.826327 2.738691 2.728249 4.582034 2.162193 38 H 6.863798 5.067707 4.646990 2.672758 3.406914 39 H 6.182558 5.881279 4.631996 2.674342 3.407062 40 H 3.777512 4.032288 2.684769 4.592373 2.151113 41 H 4.887107 7.130764 6.272198 9.761661 6.903007 42 H 7.638113 10.050432 9.625274 13.927486 10.614804 43 H 6.513100 8.771915 8.660998 13.621288 9.867020 44 H 3.381923 5.137865 5.005706 9.878808 6.125884 45 H 2.550382 3.917355 3.530025 8.124253 4.475597 46 H 2.764064 4.794656 4.184805 8.566138 5.079887 47 H 2.689893 4.481074 4.392497 9.426424 5.577324 48 H 3.434239 5.704169 5.400075 10.234694 6.522227 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033768 9.075253 9.029447 7.920560 6.709409 27 C 8.700370 9.608570 9.363337 8.141114 7.055689 28 C 10.083182 10.991811 10.722640 9.478820 8.417630 29 C 10.843154 11.851447 11.708761 10.519763 9.377266 30 C 10.324439 11.432513 11.452548 10.358165 9.126907 31 C 8.970356 10.102086 10.183125 9.140833 7.877983 32 H 7.901990 8.349402 8.074895 7.306874 6.800037 33 H 9.095413 10.057613 10.110031 9.201430 8.145128 34 H 5.110572 6.003477 5.847816 4.729493 3.537612 35 H 6.800729 8.070149 8.398354 7.541226 6.166403 36 H 2.928710 4.249051 5.271932 5.285642 4.289510 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147212 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253185 9.046735 8.670198 7.395979 6.411861 42 H 11.920643 12.917983 12.746565 11.537084 10.416439 43 H 11.053937 12.214228 12.317439 11.269095 10.005230 44 H 7.092551 8.250066 8.560357 7.781436 6.545139 45 H 5.418955 6.519359 6.815944 6.094609 4.903519 46 H 6.435298 7.421507 7.300196 6.144117 4.914727 47 H 6.773072 7.928180 8.083034 7.119458 5.808731 48 H 7.826875 8.928796 8.928328 7.816200 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632348 5.619128 6.445071 7.211808 7.222871 33 H 3.133959 3.638462 4.047256 4.051569 3.593592 34 H 3.193906 3.608863 4.993666 5.875492 5.632472 35 H 2.760411 4.038207 4.995284 5.051052 4.097992 36 H 7.295015 8.309028 9.596139 10.023516 9.207202 37 H 8.337178 9.144807 10.514347 11.160464 10.517353 38 H 10.054493 10.633246 12.018595 12.848763 12.383747 39 H 8.143535 8.179330 9.463131 10.596759 10.577019 40 H 5.888149 6.118077 7.457764 8.466647 8.308298 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983712 4.921161 4.976795 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652279 4.735100 5.441109 5.223926 47 H 4.005067 4.724220 5.637665 5.959449 5.405799 48 H 2.663180 3.187430 3.925585 4.235473 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483070 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432177 4.992600 4.943488 0.000000 35 H 2.826884 7.117659 4.779479 3.483024 0.000000 36 H 7.847485 8.722854 8.547666 5.226743 5.203741 37 H 9.140211 8.363595 9.278193 5.640291 6.814232 38 H 11.037440 9.107729 10.902317 7.027929 8.939596 39 H 9.436741 7.355986 9.471101 5.015989 8.079457 40 H 7.118486 6.432104 7.550315 2.749113 5.623595 41 H 3.368667 5.273164 4.193630 3.168538 4.519164 42 H 3.389583 7.994738 4.818589 6.929467 6.058257 43 H 2.135477 8.013859 4.107960 6.553553 4.569801 44 H 2.800645 5.152355 2.688979 3.638209 2.564080 45 H 4.101926 4.590910 3.792123 2.551064 3.022430 46 H 4.247333 7.394408 6.229637 2.649473 3.061933 47 H 4.426932 8.580166 6.823556 3.884176 2.514479 48 H 3.065673 7.872794 5.720528 3.745646 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306866 0.000000 38 H 4.709211 2.457822 0.000000 39 H 6.300248 4.958166 4.303582 0.000000 40 H 4.761543 4.298864 4.957516 2.473737 0.000000 41 H 8.207779 8.808569 10.093137 7.332193 5.429197 42 H 11.086561 12.243677 13.920545 11.572753 9.485734 43 H 9.717749 11.163449 13.134125 11.540358 9.228549 44 H 6.028964 7.106434 9.059730 8.294959 6.099186 45 H 4.822914 5.523239 7.340150 6.664968 4.587916 46 H 5.806156 6.871099 8.446850 6.371405 4.035802 47 H 5.371778 6.958772 8.857355 7.538858 5.152530 48 H 6.700821 8.106804 9.918433 8.081804 5.696717 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469434 5.976520 4.522264 0.000000 45 H 4.562973 7.192362 6.079097 1.773114 0.000000 46 H 3.491171 6.396891 6.059443 4.762527 4.399947 47 H 4.892506 6.874093 5.986096 4.910840 4.820453 48 H 3.549984 5.132954 4.547084 4.414827 4.733944 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917869261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000021 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3152 1479. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2609 2489. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000012 -0.000000317 -0.000000361 2 9 0.000000105 0.000000438 0.000000188 3 9 0.000000396 0.000001069 0.000000302 4 8 0.000000060 0.000000274 -0.000000027 5 7 0.000000009 0.000000108 0.000000658 6 7 -0.000000207 -0.000000006 0.000000412 7 7 0.000000060 0.000000302 0.000000845 8 7 -0.000000114 -0.000000201 -0.000000409 9 7 -0.000000386 -0.000001088 -0.000000536 10 6 -0.000000133 0.000000008 0.000000952 11 6 -0.000000139 0.000000085 0.000000765 12 6 0.000000054 0.000000123 0.000000347 13 6 0.000000064 0.000000281 0.000000039 14 6 0.000000058 0.000000117 -0.000000135 15 6 0.000000175 0.000000302 -0.000000384 16 6 -0.000000041 -0.000000130 -0.000000234 17 6 -0.000000201 -0.000000497 -0.000000385 18 6 -0.000000109 -0.000000463 -0.000000360 19 6 -0.000000414 -0.000000929 -0.000000565 20 6 -0.000000166 -0.000000599 -0.000000396 21 6 -0.000000263 -0.000000865 -0.000000375 22 6 -0.000000273 -0.000001027 -0.000000493 23 6 -0.000000273 -0.000000863 -0.000000446 24 6 -0.000000180 -0.000000593 -0.000000329 25 6 -0.000000108 -0.000000470 -0.000000400 26 6 0.000000268 0.000000440 0.000000162 27 6 0.000000153 0.000000684 0.000000280 28 6 0.000000358 0.000000869 0.000000323 29 6 0.000000367 0.000000980 0.000000337 30 6 0.000000233 0.000000835 0.000000358 31 6 0.000000266 0.000000543 0.000000285 32 1 -0.000000118 0.000000003 0.000000889 33 1 0.000000039 0.000000388 0.000000762 34 1 0.000000037 -0.000000003 -0.000000004 35 1 0.000000118 0.000000124 -0.000000085 36 1 -0.000000241 -0.000000723 -0.000000469 37 1 -0.000000356 -0.000000961 -0.000000422 38 1 -0.000000426 -0.000001189 -0.000000511 39 1 -0.000000150 -0.000000476 -0.000000430 40 1 -0.000000046 -0.000000253 -0.000000379 41 1 0.000000228 0.000000613 0.000000155 42 1 0.000000426 0.000001182 0.000000415 43 1 0.000000293 0.000000881 0.000000376 44 1 0.000000012 0.000000068 0.000000407 45 1 -0.000000085 -0.000000131 0.000000205 46 1 0.000000191 0.000000309 -0.000000440 47 1 0.000000207 0.000000259 -0.000000574 48 1 0.000000265 0.000000499 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001189 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000034 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -3.77D-11 DEPred=-5.16D-12 R= 7.31D+00 Trust test= 7.31D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.61389835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59090 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 -0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 -0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 -0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 -0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 -0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 -0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11769 -0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11194 0.00000 0.00000 -0.00000 -0.00000 -3.11194 D5 1.26011 0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84644 -0.00000 0.00000 0.00001 0.00001 -0.84643 D7 -2.94460 0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 -0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00001 -0.00001 -1.57247 D15 2.56493 -0.00000 0.00000 -0.00001 -0.00001 2.56492 D16 0.52385 -0.00000 0.00000 -0.00001 -0.00001 0.52385 D17 1.52624 -0.00000 0.00000 -0.00001 -0.00001 1.52623 D18 -0.61955 -0.00000 0.00000 -0.00001 -0.00001 -0.61956 D19 -2.66063 -0.00000 0.00000 -0.00001 -0.00001 -2.66064 D20 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12468 0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 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0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D84 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.669856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974692 6.690762 2 9 0 -2.005713 10.809888 2.800683 3 9 0 2.376884 9.376344 -0.045204 4 8 0 1.082203 8.429156 4.468246 5 7 0 1.113725 11.197464 5.094417 6 7 0 2.110730 10.925702 5.960571 7 7 0 2.709672 12.600569 4.564305 8 7 0 -0.487485 7.381427 6.489831 9 7 0 3.762026 4.214165 11.976207 10 6 0 3.041271 11.791813 5.602525 11 6 0 1.488459 12.192838 4.270742 12 6 0 -0.111224 10.433394 5.111896 13 6 0 -0.056027 9.193828 4.178893 14 6 0 -1.351087 8.339119 4.375555 15 6 0 -1.359639 7.114139 3.454090 16 6 0 -1.472872 7.892052 5.805473 17 6 0 -2.183146 7.278343 8.048182 18 6 0 -0.863339 7.033939 7.768629 19 6 0 2.979137 4.695370 11.264640 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114190 6.366094 10.060064 22 6 0 0.815954 5.792535 10.910348 23 6 0 2.015209 5.286090 10.390444 24 6 0 2.268735 5.363319 9.014989 25 6 0 1.329043 5.936210 8.173048 26 6 0 0.063084 9.648904 2.729765 27 6 0 1.179772 9.297355 1.971191 28 6 0 1.290969 9.730391 0.659124 29 6 0 0.322974 10.513903 0.051133 30 6 0 -0.795759 10.871924 0.795767 31 6 0 -0.904814 10.438425 2.106543 32 1 0 3.992243 11.844987 6.115374 33 1 0 0.847744 12.585385 3.493330 34 1 0 0.913498 7.994714 5.326202 35 1 0 -2.211900 8.970714 4.138447 36 1 0 -2.733201 7.070678 8.954776 37 1 0 -1.027597 6.774987 10.479590 38 1 0 0.624866 5.741251 11.976802 39 1 0 3.197445 4.972046 8.613622 40 1 0 1.520218 5.990328 7.107174 41 1 0 1.956273 8.687226 2.415418 42 1 0 0.444785 10.833872 -0.977526 43 1 0 -1.585662 11.482753 0.372735 44 1 0 -0.939445 11.086310 4.831000 45 1 0 -0.257528 10.108589 6.143626 46 1 0 -0.475116 6.499509 3.636289 47 1 0 -2.250844 6.507579 3.634409 48 1 0 -1.360418 7.421572 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638189 4.240740 4.790051 0.000000 5 N 5.436662 3.891313 5.597120 2.838418 0.000000 6 N 5.915079 5.190704 6.208114 3.085069 1.348369 7 N 7.622597 5.343384 5.635064 4.478679 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367286 9 N 9.343900 12.687025 13.156026 9.017598 10.155737 10 C 7.197946 5.855471 6.178409 4.053641 2.080111 11 C 6.593031 4.035203 5.229658 3.790694 1.345227 12 C 4.083232 3.012066 5.822689 2.419819 1.443817 13 C 4.030935 2.883121 4.878049 1.401433 2.494206 14 C 2.844725 3.002242 5.875092 2.436718 3.842160 15 C 3.713295 3.808269 5.596805 2.953027 5.047944 16 C 1.735557 4.222138 7.159201 2.933438 4.256974 17 C 1.713547 6.327680 9.523568 4.980242 5.912156 18 C 2.541054 6.343760 8.777350 4.077289 5.328708 19 C 8.184604 11.570420 12.255072 7.983138 9.155799 20 C 3.980310 7.628430 9.477667 4.755231 6.038315 21 C 4.696554 8.719161 10.834366 6.079145 7.036161 22 C 6.070422 9.944963 11.632038 6.965869 7.945249 23 C 6.760362 10.211984 11.214442 6.769179 7.987798 24 C 6.292555 9.303420 9.909750 5.610712 7.123355 25 C 4.977691 7.983460 8.970627 4.472277 6.099600 26 C 5.258510 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622585 2.346308 2.645482 3.656408 28 C 7.587000 4.076726 1.341878 4.030658 4.674991 29 C 7.831497 3.615303 2.349865 4.943024 5.150462 30 C 6.916897 2.342546 3.606890 4.793846 4.714922 31 C 5.596670 1.353438 4.065411 3.682804 3.684838 32 H 7.980654 6.930663 6.830542 4.780091 3.122100 33 H 6.782822 3.431379 5.015718 4.275474 2.135545 34 H 4.110055 4.777577 5.736061 0.976366 3.217363 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448669 7.237665 10.603240 6.044147 6.836049 37 H 4.420603 8.729418 11.363486 6.582080 7.289969 38 H 6.768008 10.807968 12.681170 7.988266 8.796389 39 H 7.118212 9.743896 9.749175 5.797413 7.448659 40 H 4.920740 7.362487 7.959616 3.619901 5.597383 41 H 6.556614 4.511258 2.589683 2.246041 3.766725 42 H 8.865274 4.503374 2.593572 5.987102 6.119491 43 H 7.356769 2.554236 4.507039 5.763260 5.446316 44 H 4.151766 2.309875 6.139982 3.358440 2.072981 45 H 3.489193 3.837087 6.765938 2.724385 2.041279 46 H 4.206827 4.649766 5.473889 2.615517 5.169268 47 H 3.464306 4.389197 6.571547 3.936616 5.953736 48 H 4.608591 3.471784 4.877948 3.352112 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416299 0.000000 9 N 9.162935 11.241686 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927943 0.000000 11 C 2.201903 1.320524 5.654943 11.322655 2.084632 12 C 2.428929 3.599160 3.369685 10.039902 3.467600 13 C 3.296756 4.404942 2.968398 10.008630 4.285967 14 C 4.602919 5.889426 2.476519 10.046346 5.720084 15 C 5.731833 6.920460 3.169829 10.357015 6.772327 16 C 4.697796 6.419057 1.303868 8.888699 5.968820 17 C 6.008220 8.025156 2.305287 7.756522 7.324423 18 C 5.221109 7.349929 1.377439 6.859216 6.524979 19 C 8.228263 10.366256 6.483145 1.162239 9.078707 20 C 5.608521 7.846401 2.461030 5.390397 6.827369 21 C 6.522740 8.777598 3.730524 4.829850 7.698378 22 C 7.247491 9.497775 4.874885 3.508083 8.313625 23 C 7.172037 9.376980 5.086127 2.591339 8.142567 24 C 6.347798 8.507690 4.248051 3.509883 7.318966 25 C 5.513721 7.703430 2.867341 4.832066 6.620227 26 C 4.032515 4.368328 4.425232 11.345274 4.659873 27 C 4.408328 4.469458 5.183497 11.515520 4.782687 28 C 5.496009 5.049859 6.532815 12.830091 5.634734 29 C 6.187659 5.515363 7.205976 13.918375 6.311906 30 C 5.926700 5.429377 6.685878 13.787726 6.218836 31 C 4.917772 4.876470 5.360282 12.567063 5.442898 32 H 2.099795 2.149816 6.334947 9.624542 1.081753 33 H 3.230629 2.148021 6.151669 12.269049 3.144841 34 H 3.229006 5.002062 1.921694 8.162672 4.361391 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876783 8.915200 3.348994 7.712113 8.177483 37 H 6.891956 9.104678 4.071568 5.633663 8.093824 38 H 8.079688 10.312214 5.833896 3.489092 9.114808 39 H 6.607998 8.650390 4.888181 3.492866 7.456562 40 H 5.101109 7.181661 2.519353 5.646940 6.183430 41 H 4.195562 4.527645 4.927261 10.708767 4.579665 42 H 7.135895 6.242021 8.279488 14.920583 7.138380 43 H 6.722911 6.104806 7.446189 14.699343 6.989616 44 H 3.256577 3.959818 4.084378 10.971972 4.115712 45 H 2.511937 4.184314 2.758650 9.215207 3.742741 46 H 5.628505 6.944567 2.986744 9.629662 6.651281 47 H 6.629795 7.911760 3.467922 10.535651 7.733247 48 H 6.080011 6.931681 4.176794 11.319269 6.978182 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374602 1.552438 0.000000 14 C 4.788022 2.542724 1.564091 0.000000 15 C 5.879776 3.914627 2.559267 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782152 4.813014 3.912257 4.670203 18 C 6.661862 4.379520 4.266506 3.668016 4.343729 19 C 10.360925 8.962785 8.925030 8.915562 9.256355 20 C 7.374862 5.359818 5.279501 4.930516 5.474340 21 C 8.368732 6.405256 6.525920 6.142994 6.763845 22 C 9.246648 7.484602 7.592208 7.340618 7.878808 23 C 9.242909 7.673299 7.625208 7.538688 7.927443 24 C 8.352188 6.826712 6.592810 6.594152 6.866881 25 C 7.375554 5.627582 5.337018 5.232401 5.557435 26 C 3.298168 2.514032 1.523567 2.534569 2.995633 27 C 3.710397 3.580682 2.532167 3.620004 3.662516 28 C 4.375664 4.720968 3.806714 4.767385 4.656429 29 C 4.688527 5.079994 4.350247 5.121796 5.096047 30 C 4.363246 4.392023 3.848214 4.420223 4.637412 31 C 3.672803 3.108369 2.562050 3.123246 3.615747 32 H 3.129313 4.453988 5.212207 6.623387 7.622728 33 H 1.081194 2.858399 3.576236 4.862505 5.899882 34 H 4.366786 2.653892 1.922023 2.480058 3.073656 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123984 5.740239 5.872315 4.948580 5.669753 37 H 8.615883 6.560169 6.818615 6.309548 7.041514 38 H 10.087226 8.347752 8.555190 8.272379 8.857747 39 H 8.597737 7.282561 6.933638 7.070186 7.209462 40 H 6.820373 5.136494 4.617552 4.606838 4.785556 41 H 3.993794 3.820292 2.723204 3.860303 3.814277 42 H 5.520903 6.127853 5.434079 6.172878 6.060658 43 H 5.014868 5.072945 4.697425 5.095099 5.350759 44 H 2.726355 1.091399 2.187957 2.814949 4.224995 45 H 3.301554 1.091499 2.176595 2.730012 4.173125 46 H 6.055754 4.217260 2.780181 2.167488 1.092404 47 H 6.834434 4.708818 3.511356 2.171037 1.093014 48 H 5.861768 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550392 10.525407 7.367876 28 C 6.123987 8.525267 7.902971 11.860789 8.747643 29 C 6.573552 8.983444 8.548522 12.909426 9.544151 30 C 5.868157 8.211953 7.959616 12.727803 9.090935 31 C 4.526455 6.850060 6.606926 11.486449 7.762236 32 H 6.751979 7.919937 7.032504 8.868954 7.123451 33 H 5.723516 7.622182 7.212804 11.277786 8.073479 34 H 2.436186 4.184681 3.169493 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761654 6.903003 42 H 7.638114 10.050432 9.625274 13.927483 10.614803 43 H 6.513102 8.771917 8.661001 13.621291 9.867023 44 H 3.381926 5.137865 5.005713 9.878822 6.125894 45 H 2.550381 3.917349 3.530030 8.124268 4.475607 46 H 2.764064 4.794658 4.184802 8.566127 5.079881 47 H 2.689893 4.481077 4.392494 9.426411 5.577317 48 H 3.434239 5.704170 5.400073 10.234685 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033776 9.075259 9.029448 7.920554 6.709402 27 C 8.700373 9.608572 9.363334 8.141104 7.055679 28 C 10.083186 10.991812 10.722636 9.478809 8.417619 29 C 10.843161 11.851451 11.708759 10.519754 9.377257 30 C 10.324448 11.432522 11.452550 10.358159 9.126901 31 C 8.970366 10.102095 10.183129 9.140829 7.877978 32 H 7.902002 8.349417 8.074900 7.306864 6.800022 33 H 9.095433 10.057633 10.110038 9.201423 8.145118 34 H 5.110576 6.003481 5.847816 4.729488 3.537605 35 H 6.800733 8.070152 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253186 9.046734 8.670192 7.395967 6.411849 42 H 11.920649 12.917987 12.746562 11.537075 10.416429 43 H 11.053948 12.214239 12.317442 11.269091 10.005225 44 H 7.092573 8.250087 8.560370 7.781440 6.545139 45 H 5.418976 6.519381 6.815958 6.094614 4.903520 46 H 6.435289 7.421497 7.300186 6.144108 4.914720 47 H 6.773061 7.928167 8.083022 7.119450 5.808726 48 H 7.826869 8.928789 8.928320 7.816193 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632355 5.619135 6.445080 7.211820 7.222883 33 H 3.133951 3.638446 4.047241 4.051561 3.593591 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038209 4.995287 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023516 9.207202 37 H 8.337192 9.144816 10.514357 11.160477 10.517369 38 H 10.054503 10.633252 12.018601 12.848771 12.383760 39 H 8.143524 8.179315 9.463114 10.596744 10.577007 40 H 5.888134 6.118060 7.457746 8.466631 8.308284 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921160 4.976795 4.043478 45 H 3.459559 4.486997 5.711448 6.133493 5.428808 46 H 3.321164 3.652279 4.735099 5.441107 5.223924 47 H 4.005068 4.724222 5.637667 5.959450 5.405800 48 H 2.663181 3.187433 3.925587 4.235474 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483079 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432177 4.992601 4.943481 0.000000 35 H 2.826887 7.117660 4.779482 3.483023 0.000000 36 H 7.847485 8.722834 8.547664 5.226739 5.203740 37 H 9.140228 8.363616 9.278225 5.640300 6.814241 38 H 11.037454 9.107753 10.902346 7.027935 8.939601 39 H 9.436732 7.355968 9.471083 5.015981 8.079452 40 H 7.118474 6.432076 7.550290 2.749097 5.623588 41 H 3.368667 5.273168 4.193611 3.168535 4.519165 42 H 3.389583 7.994751 4.818581 6.929466 6.058260 43 H 2.135477 8.013872 4.107964 6.553553 4.569803 44 H 2.800647 5.152354 2.688984 3.638212 2.564082 45 H 4.101928 4.590908 3.792125 2.551068 3.022428 46 H 4.247331 7.394409 6.229629 2.649470 3.061933 47 H 4.426932 8.580167 6.823554 3.884173 2.514479 48 H 3.065672 7.872799 5.720523 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306854 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761550 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808575 10.093139 7.332176 5.429178 42 H 11.086561 12.243690 13.920554 11.572737 9.485718 43 H 9.717751 11.163468 13.134140 11.540348 9.228537 44 H 6.028962 7.106464 9.059757 8.294956 6.099175 45 H 4.822906 5.523268 7.340177 6.664967 4.587906 46 H 5.806160 6.871091 8.446838 6.371396 4.035798 47 H 5.371783 6.958760 8.857341 7.538851 5.152529 48 H 6.700823 8.106800 9.918426 8.081795 5.696712 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976520 4.522266 0.000000 45 H 4.562972 7.192362 6.079099 1.773114 0.000000 46 H 3.491172 6.396890 6.059440 4.762528 4.399947 47 H 4.892508 6.874094 5.986096 4.910843 4.820452 48 H 3.549989 5.132955 4.547082 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917776859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000024 0.000002 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1102 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3184. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2743 2596. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000102 -0.000000292 -0.000000355 2 9 0.000000166 0.000000398 0.000000295 3 9 0.000000391 0.000001053 0.000000316 4 8 0.000000089 0.000000175 0.000000111 5 7 -0.000000060 0.000000035 0.000000492 6 7 -0.000000070 -0.000000023 0.000000679 7 7 -0.000000102 0.000000193 0.000000994 8 7 0.000000015 -0.000000245 -0.000000178 9 7 -0.000000341 -0.000001112 -0.000000491 10 6 -0.000000068 0.000000062 0.000000693 11 6 0.000000069 0.000000361 0.000000739 12 6 -0.000000089 0.000000012 0.000000273 13 6 0.000000103 0.000000135 0.000000112 14 6 0.000000121 0.000000194 -0.000000176 15 6 0.000000212 0.000000331 -0.000000386 16 6 -0.000000036 -0.000000107 -0.000000252 17 6 -0.000000155 -0.000000590 -0.000000435 18 6 -0.000000149 -0.000000419 -0.000000396 19 6 -0.000000445 -0.000000911 -0.000000600 20 6 -0.000000184 -0.000000595 -0.000000380 21 6 -0.000000298 -0.000000855 -0.000000414 22 6 -0.000000271 -0.000000993 -0.000000472 23 6 -0.000000245 -0.000000872 -0.000000433 24 6 -0.000000192 -0.000000613 -0.000000370 25 6 -0.000000117 -0.000000481 -0.000000394 26 6 0.000000085 0.000000540 0.000000203 27 6 0.000000307 0.000000646 0.000000141 28 6 0.000000322 0.000000923 0.000000273 29 6 0.000000353 0.000000990 0.000000372 30 6 0.000000327 0.000000810 0.000000318 31 6 0.000000163 0.000000587 0.000000249 32 1 -0.000000163 -0.000000030 0.000000873 33 1 0.000000027 0.000000362 0.000000787 34 1 0.000000016 0.000000059 -0.000000083 35 1 0.000000062 0.000000198 -0.000000139 36 1 -0.000000212 -0.000000722 -0.000000517 37 1 -0.000000325 -0.000000936 -0.000000429 38 1 -0.000000419 -0.000001162 -0.000000491 39 1 -0.000000157 -0.000000494 -0.000000435 40 1 -0.000000068 -0.000000272 -0.000000374 41 1 0.000000226 0.000000591 0.000000147 42 1 0.000000423 0.000001171 0.000000441 43 1 0.000000311 0.000000867 0.000000406 44 1 -0.000000070 0.000000093 0.000000347 45 1 -0.000000102 -0.000000154 0.000000262 46 1 0.000000197 0.000000307 -0.000000425 47 1 0.000000189 0.000000266 -0.000000555 48 1 0.000000265 0.000000519 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001171 RMS 0.000000451 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 0.000000028 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= -1.09D-11 DEPred=-5.67D-12 R= 1.92D+00 Trust test= 1.92D+00 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.06904561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.893782D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963375 7.974681 6.690756 2 9 0 -2.005710 10.809891 2.800690 3 9 0 2.376880 9.376349 -0.045207 4 8 0 1.082204 8.429151 4.468243 5 7 0 1.113726 11.197460 5.094419 6 7 0 2.110734 10.925694 5.960569 7 7 0 2.709669 12.600570 4.564310 8 7 0 -0.487485 7.381425 6.489829 9 7 0 3.762026 4.214178 11.976213 10 6 0 3.041274 11.791808 5.602524 11 6 0 1.488456 12.192840 4.270749 12 6 0 -0.111222 10.433389 5.111898 13 6 0 -0.056026 9.193825 4.178892 14 6 0 -1.351086 8.339116 4.375552 15 6 0 -1.359638 7.114138 3.454085 16 6 0 -1.472872 7.892047 5.805469 17 6 0 -2.183148 7.278333 8.048176 18 6 0 -0.863340 7.033935 7.768625 19 6 0 2.979137 4.695379 11.264645 20 6 0 0.124099 6.441114 8.680365 21 6 0 -0.114185 6.366108 10.060064 22 6 0 0.815959 5.792554 10.910351 23 6 0 2.015209 5.286097 10.390446 24 6 0 2.268730 5.363309 9.014990 25 6 0 1.329037 5.936197 8.173047 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179771 9.297356 1.971189 28 6 0 1.290967 9.730396 0.659123 29 6 0 0.322973 10.513910 0.051135 30 6 0 -0.795759 10.871931 0.795772 31 6 0 -0.904813 10.438429 2.106546 32 1 0 3.992247 11.844980 6.115370 33 1 0 0.847737 12.585391 3.493341 34 1 0 0.913500 7.994710 5.326200 35 1 0 -2.211898 8.970712 4.138445 36 1 0 -2.733204 7.070664 8.954769 37 1 0 -1.027588 6.775013 10.479589 38 1 0 0.624875 5.741282 11.976806 39 1 0 3.197436 4.972027 8.613623 40 1 0 1.520208 5.990304 7.107172 41 1 0 1.956272 8.687225 2.415413 42 1 0 0.444782 10.833882 -0.977523 43 1 0 -1.585661 11.482763 0.372743 44 1 0 -0.939444 11.086305 4.831004 45 1 0 -0.257526 10.108582 6.143627 46 1 0 -0.475116 6.499507 3.636284 47 1 0 -2.250844 6.507578 3.634402 48 1 0 -1.360416 7.421573 2.405468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907968 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638190 4.240739 4.790053 0.000000 5 N 5.436667 3.891309 5.597121 2.838419 0.000000 6 N 5.915085 5.190699 6.208111 3.085067 1.348369 7 N 7.622601 5.343378 5.635069 4.478683 2.190152 8 N 2.553890 5.260146 7.408847 2.765585 4.367284 9 N 9.343900 12.687019 13.156032 9.017597 10.155728 10 C 7.197952 5.855466 6.178408 4.053641 2.080111 11 C 6.593034 4.035198 5.229665 3.790699 1.345227 12 C 4.083235 3.012062 5.822690 2.419819 1.443817 13 C 4.030936 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875091 2.436718 3.842160 15 C 3.713293 3.808270 5.596804 2.953026 5.047944 16 C 1.735558 4.222136 7.159201 2.933439 4.256975 17 C 1.713547 6.327677 9.523569 4.980243 5.912158 18 C 2.541054 6.343756 8.777352 4.077289 5.328706 19 C 8.184603 11.570414 12.255078 7.983137 9.155791 20 C 3.980310 7.628426 9.477671 4.755232 6.038311 21 C 4.696554 8.719150 10.834365 6.079141 7.036146 22 C 6.070422 9.944953 11.632038 6.965865 7.945234 23 C 6.760362 10.211978 11.214448 6.769179 7.987791 24 C 6.292555 9.303420 9.909761 5.610716 7.123358 25 C 4.977691 7.983461 8.970636 4.472283 6.099606 26 C 5.258510 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341878 4.030660 4.674991 29 C 7.831496 3.615303 2.349865 4.943025 5.150460 30 C 6.916896 2.342547 3.606890 4.793846 4.714919 31 C 5.596669 1.353438 4.065411 3.682804 3.684835 32 H 7.980662 6.930657 6.830539 4.780090 3.122100 33 H 6.782823 3.431374 5.015731 4.275481 2.135545 34 H 4.110057 4.777576 5.736063 0.976365 3.217362 35 H 2.840966 2.283568 6.222891 3.354573 4.114859 36 H 2.448669 7.237662 10.603241 6.044149 6.836053 37 H 4.420603 8.729402 11.363481 6.582072 7.289947 38 H 6.768008 10.807954 12.681168 7.988260 8.796369 39 H 7.118211 9.743899 9.749190 5.797421 7.448668 40 H 4.920739 7.362493 7.959630 3.619913 5.597399 41 H 6.556614 4.511258 2.589683 2.246043 3.766728 42 H 8.865273 4.503374 2.593573 5.987103 6.119489 43 H 7.356767 2.554236 4.507039 5.763260 5.446312 44 H 4.151768 2.309871 6.139983 3.358440 2.072981 45 H 3.489198 3.837084 6.765939 2.724385 2.041280 46 H 4.206824 4.649768 5.473890 2.615516 5.169268 47 H 3.464302 4.389198 6.571545 3.936616 5.953736 48 H 4.608589 3.471787 4.877945 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416299 0.000000 9 N 9.162925 11.241678 7.628250 0.000000 10 C 1.320702 1.357182 5.717598 9.927935 0.000000 11 C 2.201903 1.320524 5.654942 11.322648 2.084632 12 C 2.428930 3.599160 3.369681 10.039894 3.467600 13 C 3.296755 4.404943 2.968397 10.008627 4.285966 14 C 4.602918 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920461 3.169832 10.357020 6.772326 16 C 4.697798 6.419058 1.303868 8.888698 5.968822 17 C 6.008225 8.025159 2.305287 7.756521 7.324428 18 C 5.221109 7.349929 1.377438 6.859215 6.524980 19 C 8.228254 10.366250 6.483145 1.162239 9.078699 20 C 5.608518 7.846399 2.461030 5.390396 6.827368 21 C 6.522726 8.777583 3.730522 4.829850 7.698364 22 C 7.247477 9.497760 4.874883 3.508082 8.313610 23 C 7.172029 9.376975 5.086127 2.591339 8.142561 24 C 6.347801 8.507697 4.248052 3.509883 7.318972 25 C 5.513727 7.703440 2.867343 4.832066 6.620236 26 C 4.032512 4.368329 4.425231 11.345273 4.659870 27 C 4.408325 4.469462 5.183498 11.515523 4.782685 28 C 5.496006 5.049862 6.532816 12.830095 5.634732 29 C 6.187654 5.515362 7.205976 13.918377 6.311901 30 C 5.926695 5.429373 6.685877 13.787724 6.218830 31 C 4.917768 4.876467 5.360280 12.567060 5.442893 32 H 2.099795 2.149816 6.334946 9.624533 1.081753 33 H 3.230629 2.148021 6.151668 12.269043 3.144841 34 H 3.229003 5.002064 1.921694 8.162671 4.361391 35 H 5.082051 6.130176 3.320910 10.942714 6.139864 36 H 6.876789 8.915203 3.348993 7.712111 8.177490 37 H 6.891935 9.104654 4.071564 5.633663 8.093803 38 H 8.079667 10.312191 5.833894 3.489092 9.114786 39 H 6.608008 8.650405 4.888183 3.492866 7.456576 40 H 5.101127 7.181683 2.519357 5.646940 6.183450 41 H 4.195561 4.527652 4.927263 10.708772 4.579666 42 H 7.135891 6.242020 8.279488 14.920585 7.138375 43 H 6.722906 6.104801 7.446188 14.699340 6.989609 44 H 3.256578 3.959817 4.084373 10.971963 4.115713 45 H 2.511939 4.184314 2.758645 9.215197 3.742742 46 H 5.628503 6.944570 2.986746 9.629669 6.651281 47 H 6.629794 7.911761 3.467926 10.535659 7.733246 48 H 6.080008 6.931681 4.176796 11.319274 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879778 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204305 4.782152 4.813015 3.912257 4.670203 18 C 6.661861 4.379517 4.266505 3.668016 4.343731 19 C 10.360918 8.962777 8.925027 8.915562 9.256360 20 C 7.374859 5.359813 5.279500 4.930517 5.474343 21 C 8.368717 6.405242 6.525913 6.142992 6.763849 22 C 9.246633 7.484589 7.592202 7.340617 7.878813 23 C 9.242904 7.673292 7.625205 7.538688 7.927448 24 C 8.352194 6.826713 6.592813 6.594154 6.866885 25 C 7.375562 5.627585 5.337022 5.232403 5.557438 26 C 3.298170 2.514032 1.523566 2.534569 2.995633 27 C 3.710404 3.580683 2.532167 3.620003 3.662515 28 C 4.375669 4.720968 3.806715 4.767384 4.656428 29 C 4.688528 5.079993 4.350247 5.121795 5.096047 30 C 4.363244 4.392021 3.848214 4.420222 4.637412 31 C 3.672801 3.108367 2.562049 3.123245 3.615748 32 H 3.129313 4.453988 5.212205 6.623386 7.622727 33 H 1.081194 2.858399 3.576240 4.862506 5.899885 34 H 4.366789 2.653890 1.922022 2.480059 3.073658 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123986 5.740241 5.872316 4.948580 5.669753 37 H 8.615859 6.560149 6.818604 6.309543 7.041517 38 H 10.087204 8.347734 8.555181 8.272377 8.857753 39 H 8.597750 7.282566 6.933644 7.070190 7.209465 40 H 6.820393 5.136506 4.617562 4.606842 4.785557 41 H 3.993803 3.820294 2.723205 3.860303 3.814275 42 H 5.520904 6.127852 5.434079 6.172877 6.060658 43 H 5.014864 5.072942 4.697424 5.095098 5.350760 44 H 2.726353 1.091399 2.187957 2.814947 4.224994 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055757 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290041 6.760420 27 C 4.869611 7.232942 6.550393 10.525409 7.367877 28 C 6.123987 8.525268 7.902972 11.860793 8.747644 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868156 8.211952 7.959615 12.727801 9.090934 31 C 4.526454 6.850059 6.606924 11.486446 7.762234 32 H 6.751981 7.919944 7.032506 8.868947 7.123450 33 H 5.723517 7.622181 7.212802 11.277779 8.073476 34 H 2.436187 4.184683 3.169494 7.100533 3.779846 35 H 2.118643 4.260395 4.329888 9.798369 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826328 2.738690 2.728249 4.582033 2.162193 38 H 6.863798 5.067707 4.646990 2.672758 3.406914 39 H 6.182558 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761659 6.903006 42 H 7.638113 10.050432 9.625274 13.927485 10.614803 43 H 6.513100 8.771915 8.660999 13.621288 9.867020 44 H 3.381924 5.137864 5.005708 9.878813 6.125888 45 H 2.550381 3.917351 3.530027 8.124258 4.475601 46 H 2.764064 4.794657 4.184803 8.566133 5.079884 47 H 2.689893 4.481076 4.392496 9.426419 5.577322 48 H 3.434239 5.704170 5.400075 10.234689 6.522225 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033770 9.075254 9.029447 7.920558 6.709407 27 C 8.700370 9.608570 9.363336 8.141111 7.055687 28 C 10.083183 10.991811 10.722639 9.478817 8.417627 29 C 10.843156 11.851447 11.708760 10.519760 9.377264 30 C 10.324441 11.432515 11.452548 10.358163 9.126906 31 C 8.970358 10.102088 10.183126 9.140832 7.877982 32 H 7.901989 8.349402 8.074894 7.306871 6.800032 33 H 9.095418 10.057618 10.110032 9.201429 8.145126 34 H 5.110572 6.003478 5.847815 4.729492 3.537610 35 H 6.800730 8.070150 8.398354 7.541225 6.166402 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253185 9.046734 8.670196 7.395976 6.411858 42 H 11.920645 12.917983 12.746564 11.537082 10.416436 43 H 11.053940 12.214231 12.317440 11.269094 10.005228 44 H 7.092558 8.250073 8.560362 7.781439 6.545141 45 H 5.418961 6.519366 6.815949 6.094613 4.903521 46 H 6.435295 7.421503 7.300192 6.144112 4.914723 47 H 6.773069 7.928176 8.083029 7.119454 5.808728 48 H 7.826873 8.928793 8.928325 7.816197 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632352 5.619132 6.445076 7.211814 7.222876 33 H 3.133956 3.638457 4.047251 4.051566 3.593592 34 H 3.193906 3.608862 4.993665 5.875492 5.632472 35 H 2.760412 4.038207 4.995285 5.051053 4.097993 36 H 7.295014 8.309027 9.596138 10.023515 9.207201 37 H 8.337182 9.144809 10.514350 11.160467 10.517357 38 H 10.054495 10.633247 12.018596 12.848764 12.383750 39 H 8.143532 8.179326 9.463127 10.596755 10.577016 40 H 5.888145 6.118073 7.457759 8.466643 8.308294 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976793 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321165 3.652280 4.735100 5.441109 5.223926 47 H 4.005067 4.724221 5.637665 5.959449 5.405799 48 H 2.663180 3.187430 3.925585 4.235473 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483074 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432177 4.992600 4.943485 0.000000 35 H 2.826885 7.117659 4.779481 3.483024 0.000000 36 H 7.847484 8.722842 8.547663 5.226741 5.203741 37 H 9.140216 8.363595 9.278200 5.640293 6.814235 38 H 11.037443 9.107731 10.902324 7.027930 8.939597 39 H 9.436739 7.355982 9.471097 5.015987 8.079455 40 H 7.118483 6.432098 7.550309 2.749109 5.623592 41 H 3.368667 5.273167 4.193623 3.168537 4.519164 42 H 3.389583 7.994745 4.818587 6.929467 6.058257 43 H 2.135477 8.013865 4.107962 6.553553 4.569801 44 H 2.800645 5.152355 2.688981 3.638211 2.564081 45 H 4.101926 4.590909 3.792124 2.551067 3.022429 46 H 4.247333 7.394408 6.229635 2.649472 3.061933 47 H 4.426932 8.580166 6.823556 3.884175 2.514479 48 H 3.065673 7.872795 5.720527 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306863 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761545 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808570 10.093137 7.332188 5.429193 42 H 11.086561 12.243680 13.920547 11.572749 9.485730 43 H 9.717749 11.163454 13.134129 11.540355 9.228546 44 H 6.028962 7.106443 9.059738 8.294961 6.099185 45 H 4.822909 5.523246 7.340158 6.664971 4.587916 46 H 5.806158 6.871096 8.446845 6.371400 4.035799 47 H 5.371782 6.958769 8.857351 7.538854 5.152528 48 H 6.700823 8.106803 9.918431 8.081799 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976519 4.522263 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491171 6.396892 6.059442 4.762527 4.399947 47 H 4.892506 6.874093 5.986096 4.910841 4.820452 48 H 3.549985 5.132954 4.547084 4.414827 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918659645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000016 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1296. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2208 1157. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000034 -0.000000326 -0.000000352 2 9 0.000000144 0.000000422 0.000000182 3 9 0.000000395 0.000001068 0.000000311 4 8 0.000000081 0.000000260 -0.000000035 5 7 -0.000000029 0.000000148 0.000000576 6 7 -0.000000128 -0.000000064 0.000000539 7 7 -0.000000040 0.000000231 0.000000863 8 7 -0.000000039 -0.000000210 -0.000000280 9 7 -0.000000391 -0.000001083 -0.000000542 10 6 -0.000000133 0.000000056 0.000000871 11 6 -0.000000025 0.000000192 0.000000738 12 6 0.000000010 0.000000081 0.000000338 13 6 0.000000080 0.000000240 0.000000087 14 6 0.000000071 0.000000104 -0.000000167 15 6 0.000000173 0.000000309 -0.000000394 16 6 -0.000000086 -0.000000081 -0.000000265 17 6 -0.000000142 -0.000000501 -0.000000413 18 6 -0.000000127 -0.000000494 -0.000000334 19 6 -0.000000236 -0.000001042 -0.000000401 20 6 -0.000000191 -0.000000585 -0.000000418 21 6 -0.000000294 -0.000000840 -0.000000448 22 6 -0.000000417 -0.000000959 -0.000000446 23 6 -0.000000300 -0.000000843 -0.000000498 24 6 -0.000000170 -0.000000573 -0.000000493 25 6 -0.000000150 -0.000000450 -0.000000393 26 6 0.000000222 0.000000461 0.000000168 27 6 0.000000224 0.000000664 0.000000237 28 6 0.000000353 0.000000880 0.000000302 29 6 0.000000344 0.000000986 0.000000358 30 6 0.000000261 0.000000821 0.000000368 31 6 0.000000177 0.000000596 0.000000257 32 1 -0.000000135 -0.000000005 0.000000895 33 1 0.000000045 0.000000368 0.000000781 34 1 0.000000010 0.000000009 -0.000000005 35 1 0.000000108 0.000000149 -0.000000092 36 1 -0.000000234 -0.000000722 -0.000000488 37 1 -0.000000341 -0.000000973 -0.000000420 38 1 -0.000000424 -0.000001201 -0.000000472 39 1 -0.000000125 -0.000000487 -0.000000426 40 1 -0.000000041 -0.000000257 -0.000000367 41 1 0.000000230 0.000000607 0.000000162 42 1 0.000000427 0.000001179 0.000000419 43 1 0.000000303 0.000000871 0.000000384 44 1 -0.000000005 0.000000074 0.000000394 45 1 -0.000000087 -0.000000143 0.000000241 46 1 0.000000201 0.000000307 -0.000000433 47 1 0.000000202 0.000000257 -0.000000570 48 1 0.000000263 0.000000502 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001201 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000026 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 8.64D-12 DEPred=-2.89D-12 R=-2.99D+00 Trust test=-2.99D+00 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.49795076D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 -0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 -0.00000 0.00000 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0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 -0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 -0.00000 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D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.373570D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974697 6.690765 2 9 0 -2.005714 10.809887 2.800682 3 9 0 2.376883 9.376343 -0.045204 4 8 0 1.082203 8.429158 4.468247 5 7 0 1.113724 11.197466 5.094416 6 7 0 2.110728 10.925707 5.960573 7 7 0 2.709673 12.600568 4.564302 8 7 0 -0.487485 7.381429 6.489833 9 7 0 3.762024 4.214159 11.976205 10 6 0 3.041271 11.791816 5.602525 11 6 0 1.488461 12.192837 4.270738 12 6 0 -0.111224 10.433396 5.111895 13 6 0 -0.056027 9.193829 4.178893 14 6 0 -1.351086 8.339120 4.375556 15 6 0 -1.359638 7.114140 3.454093 16 6 0 -1.472871 7.892055 5.805474 17 6 0 -2.183145 7.278347 8.048184 18 6 0 -0.863338 7.033941 7.768630 19 6 0 2.979136 4.695365 11.264639 20 6 0 0.124099 6.441115 8.680367 21 6 0 -0.114192 6.366087 10.060064 22 6 0 0.815952 5.792527 10.910347 23 6 0 2.015209 5.286087 10.390443 24 6 0 2.268737 5.363322 9.014989 25 6 0 1.329045 5.936215 8.173049 26 6 0 0.063084 9.648903 2.729764 27 6 0 1.179772 9.297355 1.971191 28 6 0 1.290969 9.730390 0.659124 29 6 0 0.322973 10.513900 0.051132 30 6 0 -0.795760 10.871922 0.795766 31 6 0 -0.904814 10.438424 2.106542 32 1 0 3.992242 11.844992 6.115376 33 1 0 0.847747 12.585381 3.493323 34 1 0 0.913498 7.994716 5.326203 35 1 0 -2.211899 8.970715 4.138448 36 1 0 -2.733200 7.070683 8.954778 37 1 0 -1.027601 6.774977 10.479590 38 1 0 0.624861 5.741238 11.976800 39 1 0 3.197448 4.972053 8.613622 40 1 0 1.520222 5.990338 7.107176 41 1 0 1.956273 8.687227 2.415419 42 1 0 0.444784 10.833868 -0.977527 43 1 0 -1.585663 11.482750 0.372733 44 1 0 -0.939445 11.086312 4.830999 45 1 0 -0.257528 10.108592 6.143625 46 1 0 -0.475115 6.499510 3.636292 47 1 0 -2.250843 6.507579 3.634412 48 1 0 -1.360418 7.421571 2.405475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240740 4.790052 0.000000 5 N 5.436661 3.891314 5.597120 2.838417 0.000000 6 N 5.915076 5.190705 6.208117 3.085070 1.348369 7 N 7.622595 5.343385 5.635061 4.478677 2.190152 8 N 2.553890 5.260150 7.408845 2.765585 4.367287 9 N 9.343900 12.687027 13.156026 9.017599 10.155742 10 C 7.197944 5.855473 6.178411 4.053641 2.080111 11 C 6.593030 4.035204 5.229655 3.790691 1.345227 12 C 4.083231 3.012066 5.822689 2.419819 1.443817 13 C 4.030934 2.883121 4.878049 1.401433 2.494205 14 C 2.844725 3.002242 5.875092 2.436718 3.842160 15 C 3.713296 3.808268 5.596805 2.953027 5.047944 16 C 1.735557 4.222137 7.159201 2.933438 4.256974 17 C 1.713547 6.327680 9.523568 4.980241 5.912156 18 C 2.541054 6.343760 8.777350 4.077289 5.328709 19 C 8.184604 11.570423 12.255072 7.983139 9.155804 20 C 3.980310 7.628432 9.477668 4.755232 6.038318 21 C 4.696554 8.719165 10.834368 6.079147 7.036168 22 C 6.070422 9.944967 11.632039 6.965871 7.945256 23 C 6.760363 10.211986 11.214443 6.769180 7.987802 24 C 6.292556 9.303419 9.909749 5.610711 7.123355 25 C 4.977692 7.983459 8.970625 4.472276 6.099599 26 C 5.258510 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645482 3.656408 28 C 7.586999 4.076726 1.341878 4.030659 4.674991 29 C 7.831497 3.615303 2.349865 4.943024 5.150463 30 C 6.916897 2.342546 3.606890 4.793846 4.714923 31 C 5.596670 1.353438 4.065411 3.682804 3.684839 32 H 7.980652 6.930664 6.830545 4.780092 3.122100 33 H 6.782822 3.431380 5.015711 4.275470 2.135545 34 H 4.110054 4.777577 5.736062 0.976366 3.217363 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237664 10.603240 6.044147 6.836049 37 H 4.420603 8.729423 11.363490 6.582084 7.289979 38 H 6.768008 10.807973 12.681173 7.988269 8.796399 39 H 7.118213 9.743894 9.749172 5.797411 7.448657 40 H 4.920741 7.362484 7.959613 3.619896 5.597377 41 H 6.556614 4.511258 2.589683 2.246041 3.766724 42 H 8.865274 4.503374 2.593572 5.987102 6.119492 43 H 7.356768 2.554236 4.507039 5.763260 5.446317 44 H 4.151765 2.309876 6.139982 3.358440 2.072981 45 H 3.489192 3.837087 6.765938 2.724384 2.041279 46 H 4.206828 4.649766 5.473890 2.615517 5.169268 47 H 3.464307 4.389197 6.571547 3.936616 5.953736 48 H 4.608592 3.471784 4.877948 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426368 6.416299 0.000000 9 N 9.162941 11.241691 7.628251 0.000000 10 C 1.320702 1.357182 5.717600 9.927950 0.000000 11 C 2.201903 1.320524 5.654944 11.322660 2.084632 12 C 2.428929 3.599160 3.369687 10.039906 3.467600 13 C 3.296758 4.404941 2.968399 10.008631 4.285967 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731835 6.920459 3.169828 10.357012 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968820 17 C 6.008219 8.025156 2.305286 7.756522 7.324423 18 C 5.221109 7.349930 1.377438 6.859216 6.524980 19 C 8.228269 10.366261 6.483145 1.162239 9.078713 20 C 5.608524 7.846403 2.461030 5.390397 6.827372 21 C 6.522747 8.777606 3.730525 4.829850 7.698385 22 C 7.247499 9.497784 4.874885 3.508083 8.313633 23 C 7.172042 9.376984 5.086128 2.591339 8.142572 24 C 6.347799 8.507689 4.248050 3.509883 7.318966 25 C 5.513720 7.703428 2.867340 4.832066 6.620225 26 C 4.032518 4.368327 4.425232 11.345275 4.659874 27 C 4.408331 4.469456 5.183497 11.515521 4.782688 28 C 5.496012 5.049857 6.532816 12.830092 5.634736 29 C 6.187661 5.515362 7.205976 13.918376 6.311908 30 C 5.926702 5.429377 6.685878 13.787727 6.218837 31 C 4.917774 4.876471 5.360282 12.567065 5.442900 32 H 2.099795 2.149816 6.334947 9.624549 1.081753 33 H 3.230629 2.148021 6.151669 12.269054 3.144841 34 H 3.229008 5.002061 1.921694 8.162674 4.361392 35 H 5.082051 6.130176 3.320910 10.942716 6.139864 36 H 6.876781 8.915199 3.348993 7.712113 8.177482 37 H 6.891965 9.104689 4.071569 5.633663 8.093834 38 H 8.079698 10.312225 5.833897 3.489092 9.114819 39 H 6.607997 8.650385 4.888180 3.492866 7.456559 40 H 5.101104 7.181654 2.519352 5.646940 6.183423 41 H 4.195565 4.527642 4.927262 10.708768 4.579666 42 H 7.135898 6.242021 8.279488 14.920584 7.138382 43 H 6.722913 6.104807 7.446189 14.699345 6.989618 44 H 3.256577 3.959819 4.084379 10.971977 4.115712 45 H 2.511936 4.184315 2.758652 9.215212 3.742740 46 H 5.628506 6.944565 2.986742 9.629659 6.651281 47 H 6.629795 7.911759 3.467921 10.535647 7.733247 48 H 6.080012 6.931680 4.176794 11.319266 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374600 1.552438 0.000000 14 C 4.788021 2.542724 1.564091 0.000000 15 C 5.879774 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204304 4.782152 4.813014 3.912257 4.670203 18 C 6.661863 4.379522 4.266506 3.668016 4.343728 19 C 10.360929 8.962789 8.925031 8.915562 9.256352 20 C 7.374864 5.359821 5.279502 4.930516 5.474338 21 C 8.368740 6.405262 6.525923 6.142995 6.763843 22 C 9.246656 7.484609 7.592211 7.340619 7.878806 23 C 9.242914 7.673303 7.625209 7.538688 7.927441 24 C 8.352187 6.826713 6.592809 6.594151 6.866880 25 C 7.375552 5.627582 5.337017 5.232400 5.557433 26 C 3.298166 2.514032 1.523567 2.534569 2.995633 27 C 3.710394 3.580682 2.532167 3.620004 3.662517 28 C 4.375661 4.720968 3.806714 4.767385 4.656429 29 C 4.688525 5.079994 4.350247 5.121796 5.096047 30 C 4.363246 4.392023 3.848214 4.420223 4.637411 31 C 3.672802 3.108369 2.562050 3.123246 3.615747 32 H 3.129313 4.453988 5.212207 6.623387 7.622729 33 H 1.081194 2.858399 3.576233 4.862503 5.899879 34 H 4.366785 2.653892 1.922023 2.480057 3.073655 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123984 5.740239 5.872315 4.948580 5.669753 37 H 8.615893 6.560177 6.818620 6.309549 7.041512 38 H 10.087236 8.347760 8.555194 8.272380 8.857745 39 H 8.597733 7.282560 6.933637 7.070185 7.209460 40 H 6.820366 5.136490 4.617549 4.606836 4.785555 41 H 3.993790 3.820292 2.723204 3.860303 3.814277 42 H 5.520901 6.127853 5.434079 6.172878 6.060658 43 H 5.014868 5.072945 4.697425 5.095098 5.350759 44 H 2.726356 1.091399 2.187958 2.814949 4.224995 45 H 3.301554 1.091499 2.176595 2.730012 4.173125 46 H 6.055751 4.217260 2.780181 2.167488 1.092404 47 H 6.834433 4.708818 3.511356 2.171037 1.093014 48 H 5.861766 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451889 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752083 10.290043 6.760422 27 C 4.869611 7.232941 6.550393 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959616 12.727804 9.090936 31 C 4.526455 6.850060 6.606926 11.486451 7.762237 32 H 6.751978 7.919936 7.032504 8.868961 7.123453 33 H 5.723516 7.622183 7.212805 11.277790 8.073482 34 H 2.436185 4.184681 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881283 4.631996 2.674342 3.407062 40 H 3.777507 4.032293 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761655 6.903003 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513102 8.771917 8.661001 13.621292 9.867023 44 H 3.381926 5.137865 5.005714 9.878826 6.125897 45 H 2.550381 3.917350 3.530032 8.124273 4.475610 46 H 2.764064 4.794658 4.184800 8.566123 5.079878 47 H 2.689893 4.481076 4.392492 9.426408 5.577314 48 H 3.434239 5.704170 5.400072 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033778 9.075262 9.029449 7.920553 6.709401 27 C 8.700376 9.608574 9.363335 8.141103 7.055678 28 C 10.083188 10.991815 10.722636 9.478808 8.417618 29 C 10.843163 11.851454 11.708760 10.519753 9.377256 30 C 10.324451 11.432524 11.452551 10.358158 9.126900 31 C 8.970369 10.102098 10.183130 9.140828 7.877977 32 H 7.902010 8.349425 8.074905 7.306865 6.800021 33 H 9.095440 10.057641 10.110041 9.201421 8.145115 34 H 5.110578 6.003484 5.847817 4.729487 3.537603 35 H 6.800735 8.070154 8.398355 7.541223 6.166399 36 H 2.928705 4.249048 5.271935 5.285649 4.289517 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253188 9.046736 8.670192 7.395965 6.411847 42 H 11.920652 12.917989 12.746563 11.537074 10.416428 43 H 11.053951 12.214242 12.317444 11.269090 10.005224 44 H 7.092579 8.250094 8.560374 7.781441 6.545139 45 H 5.418983 6.519388 6.815963 6.094615 4.903520 46 H 6.435287 7.421493 7.300183 6.144106 4.914718 47 H 6.773057 7.928163 8.083019 7.119448 5.808725 48 H 7.826868 8.928787 8.928318 7.816191 6.534861 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632357 5.619138 6.445083 7.211823 7.222885 33 H 3.133946 3.638440 4.047234 4.051555 3.593588 34 H 3.193906 3.608861 4.993664 5.875491 5.632471 35 H 2.760413 4.038209 4.995287 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023515 9.207202 37 H 8.337196 9.144820 10.514361 11.160481 10.517374 38 H 10.054507 10.633255 12.018604 12.848775 12.383764 39 H 8.143522 8.179312 9.463112 10.596741 10.577005 40 H 5.888131 6.118056 7.457743 8.466628 8.308281 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976795 4.043478 45 H 3.459559 4.486997 5.711448 6.133493 5.428808 46 H 3.321164 3.652279 4.735099 5.441107 5.223924 47 H 4.005068 4.724222 5.637667 5.959450 5.405799 48 H 2.663181 3.187433 3.925587 4.235474 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483081 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432177 4.992602 4.943479 0.000000 35 H 2.826886 7.117660 4.779481 3.483022 0.000000 36 H 7.847485 8.722832 8.547665 5.226739 5.203740 37 H 9.140233 8.363626 9.278236 5.640303 6.814243 38 H 11.037458 9.107764 10.902356 7.027938 8.939603 39 H 9.436730 7.355965 9.471079 5.015979 8.079451 40 H 7.118470 6.432070 7.550282 2.749093 5.623586 41 H 3.368667 5.273170 4.193604 3.168535 4.519165 42 H 3.389583 7.994755 4.818576 6.929466 6.058259 43 H 2.135477 8.013874 4.107963 6.553553 4.569803 44 H 2.800647 5.152354 2.688986 3.638212 2.564082 45 H 4.101928 4.590907 3.792126 2.551069 3.022428 46 H 4.247331 7.394410 6.229625 2.649469 3.061933 47 H 4.426932 8.580167 6.823551 3.884172 2.514479 48 H 3.065671 7.872800 5.720520 3.745643 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306851 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761552 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808578 10.093142 7.332173 5.429175 42 H 11.086561 12.243694 13.920557 11.572735 9.485715 43 H 9.717750 11.163472 13.134145 11.540346 9.228534 44 H 6.028962 7.106473 9.059765 8.294955 6.099172 45 H 4.822906 5.523277 7.340186 6.664967 4.587902 46 H 5.806159 6.871088 8.446834 6.371394 4.035798 47 H 5.371783 6.958756 8.857336 7.538850 5.152530 48 H 6.700823 8.106799 9.918424 8.081793 5.696711 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469431 5.976520 4.522266 0.000000 45 H 4.562972 7.192362 6.079099 1.773114 0.000000 46 H 3.491172 6.396890 6.059440 4.762528 4.399947 47 H 4.892508 6.874094 5.986096 4.910843 4.820452 48 H 3.549989 5.132955 4.547081 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917147654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000024 0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2219 1098. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2858 2397. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000098 -0.000000293 -0.000000367 2 9 0.000000163 0.000000401 0.000000290 3 9 0.000000407 0.000001051 0.000000299 4 8 0.000000057 0.000000150 0.000000145 5 7 -0.000000011 0.000000032 0.000000523 6 7 -0.000000145 0.000000030 0.000000566 7 7 -0.000000034 0.000000286 0.000000949 8 7 -0.000000084 -0.000000200 -0.000000303 9 7 -0.000000358 -0.000001099 -0.000000507 10 6 -0.000000061 -0.000000025 0.000000782 11 6 -0.000000066 0.000000250 0.000000796 12 6 -0.000000046 0.000000040 0.000000291 13 6 0.000000074 0.000000194 0.000000073 14 6 0.000000104 0.000000221 -0.000000141 15 6 0.000000214 0.000000320 -0.000000378 16 6 0.000000071 -0.000000170 -0.000000239 17 6 -0.000000215 -0.000000592 -0.000000411 18 6 -0.000000118 -0.000000401 -0.000000416 19 6 -0.000000476 -0.000000896 -0.000000629 20 6 -0.000000180 -0.000000601 -0.000000360 21 6 -0.000000280 -0.000000873 -0.000000373 22 6 -0.000000215 -0.000001019 -0.000000488 23 6 -0.000000263 -0.000000861 -0.000000419 24 6 -0.000000201 -0.000000619 -0.000000320 25 6 -0.000000082 -0.000000498 -0.000000402 26 6 0.000000124 0.000000528 0.000000175 27 6 0.000000234 0.000000666 0.000000197 28 6 0.000000321 0.000000907 0.000000311 29 6 0.000000364 0.000000994 0.000000345 30 6 0.000000305 0.000000816 0.000000328 31 6 0.000000233 0.000000533 0.000000301 32 1 -0.000000134 -0.000000017 0.000000876 33 1 0.000000034 0.000000380 0.000000776 34 1 0.000000056 0.000000070 -0.000000115 35 1 0.000000071 0.000000179 -0.000000133 36 1 -0.000000219 -0.000000725 -0.000000488 37 1 -0.000000330 -0.000000926 -0.000000426 38 1 -0.000000415 -0.000001155 -0.000000508 39 1 -0.000000165 -0.000000495 -0.000000433 40 1 -0.000000074 -0.000000271 -0.000000378 41 1 0.000000219 0.000000599 0.000000135 42 1 0.000000425 0.000001175 0.000000429 43 1 0.000000301 0.000000877 0.000000397 44 1 -0.000000043 0.000000083 0.000000348 45 1 -0.000000103 -0.000000136 0.000000227 46 1 0.000000182 0.000000313 -0.000000432 47 1 0.000000192 0.000000262 -0.000000560 48 1 0.000000265 0.000000514 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001175 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000032 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-12 DEPred=-5.37D-12 R= 8.46D-01 Trust test= 8.46D-01 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.65661210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 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0.00000 0.00000 0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 -0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 -0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 -0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57247 0.00000 0.00000 0.00001 0.00001 -1.57246 D15 2.56492 0.00000 0.00000 0.00001 0.00001 2.56493 D16 0.52384 0.00000 0.00000 0.00001 0.00001 0.52385 D17 1.52623 0.00000 0.00000 0.00001 0.00001 1.52624 D18 -0.61957 0.00000 0.00000 0.00001 0.00001 -0.61956 D19 -2.66064 0.00000 0.00000 0.00001 0.00001 -2.66063 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 -0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D30 0.91530 0.00000 0.00000 0.00000 0.00000 0.91530 D31 3.03274 0.00000 0.00000 0.00000 0.00000 3.03274 D32 -1.13711 -0.00000 0.00000 0.00000 0.00000 -1.13711 D33 3.04566 0.00000 0.00000 0.00000 0.00000 3.04566 D34 -1.12008 0.00000 0.00000 0.00000 0.00000 -1.12008 D35 0.99326 -0.00000 0.00000 -0.00000 -0.00000 0.99326 D36 -1.14883 0.00000 0.00000 0.00000 0.00000 -1.14883 D37 0.96861 0.00000 0.00000 0.00000 0.00000 0.96861 D38 3.08195 -0.00000 0.00000 -0.00000 -0.00000 3.08195 D39 -1.04907 -0.00000 0.00000 0.00000 0.00000 -1.04907 D40 1.07927 0.00000 0.00000 0.00000 0.00000 1.07927 D41 -3.13973 -0.00000 0.00000 0.00000 0.00000 -3.13973 D42 3.12177 -0.00000 0.00000 -0.00000 -0.00000 3.12177 D43 -1.03307 0.00000 0.00000 -0.00000 -0.00000 -1.03307 D44 1.03112 -0.00000 0.00000 0.00000 0.00000 1.03112 D45 1.01597 0.00000 0.00000 0.00000 0.00000 1.01597 D46 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D47 -1.07469 0.00000 0.00000 0.00000 0.00000 -1.07469 D48 -0.01481 0.00000 0.00000 0.00000 0.00000 -0.01481 D49 -3.13958 0.00000 0.00000 0.00000 0.00000 -3.13958 D50 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 D51 -1.05800 0.00000 0.00000 0.00000 0.00000 -1.05800 D52 -2.11352 -0.00000 0.00000 0.00000 0.00000 -2.11352 D53 1.04489 -0.00000 0.00000 0.00000 0.00000 1.04489 D54 1.00530 -0.00000 0.00000 0.00000 0.00000 1.00530 D55 3.10089 -0.00000 0.00000 0.00000 0.00000 3.10089 D56 -1.09044 -0.00000 0.00000 0.00000 0.00000 -1.09044 D57 -1.13255 0.00000 0.00000 0.00000 0.00000 -1.13255 D58 0.96304 0.00000 0.00000 0.00000 0.00000 0.96304 D59 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D60 3.08475 -0.00000 0.00000 0.00000 0.00000 3.08475 D61 -1.10285 -0.00000 0.00000 0.00000 0.00000 -1.10285 D62 0.98900 -0.00000 0.00000 0.00000 0.00000 0.98900 D63 2.36158 -0.00000 0.00000 0.00000 0.00000 2.36158 D64 -0.80685 0.00000 0.00000 0.00001 0.00001 -0.80684 D65 -1.77326 -0.00000 0.00000 0.00000 0.00000 -1.77325 D66 1.34150 0.00000 0.00000 0.00001 0.00001 1.34151 D67 0.30085 -0.00000 0.00000 0.00000 0.00000 0.30085 D68 -2.86758 0.00000 0.00000 0.00000 0.00000 -2.86757 D69 -0.01272 -0.00000 0.00000 -0.00000 -0.00000 -0.01272 D70 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D71 3.10374 0.00000 0.00000 -0.00000 -0.00000 3.10374 D72 -0.02226 -0.00000 0.00000 -0.00000 -0.00000 -0.02226 D73 2.87518 -0.00000 0.00000 -0.00002 -0.00002 2.87516 D74 -0.26813 -0.00000 0.00000 -0.00002 -0.00002 -0.26815 D75 -0.28280 -0.00000 0.00000 -0.00002 -0.00002 -0.28282 D76 2.85707 -0.00000 0.00000 -0.00002 -0.00002 2.85705 D77 3.12930 0.00000 0.00000 0.00000 0.00000 3.12930 D78 -0.03126 -0.00000 0.00000 -0.00000 -0.00000 -0.03126 D79 -0.01059 0.00000 0.00000 -0.00000 -0.00000 -0.01059 D80 3.11204 -0.00000 0.00000 -0.00000 -0.00000 3.11204 D81 -3.13241 -0.00000 0.00000 0.00000 0.00000 -3.13240 D82 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D85 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 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 0.000012 0.000004 NO Predicted change in Energy=-4.875579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.974684 6.690757 2 9 0 -2.005711 10.809890 2.800689 3 9 0 2.376881 9.376349 -0.045207 4 8 0 1.082204 8.429152 4.468244 5 7 0 1.113725 11.197461 5.094419 6 7 0 2.110732 10.925695 5.960571 7 7 0 2.709669 12.600570 4.564312 8 7 0 -0.487485 7.381424 6.489829 9 7 0 3.762026 4.214176 11.976212 10 6 0 3.041272 11.791809 5.602526 11 6 0 1.488457 12.192840 4.270749 12 6 0 -0.111223 10.433390 5.111897 13 6 0 -0.056026 9.193825 4.178892 14 6 0 -1.351086 8.339116 4.375552 15 6 0 -1.359637 7.114138 3.454086 16 6 0 -1.472872 7.892047 5.805469 17 6 0 -2.183147 7.278336 8.048177 18 6 0 -0.863339 7.033936 7.768626 19 6 0 2.979137 4.695378 11.264644 20 6 0 0.124099 6.441114 8.680365 21 6 0 -0.114185 6.366108 10.060064 22 6 0 0.815960 5.792553 10.910350 23 6 0 2.015209 5.286096 10.390446 24 6 0 2.268730 5.363309 9.014989 25 6 0 1.329038 5.936197 8.173046 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179771 9.297356 1.971189 28 6 0 1.290967 9.730395 0.659123 29 6 0 0.322973 10.513909 0.051135 30 6 0 -0.795759 10.871930 0.795772 31 6 0 -0.904813 10.438428 2.106546 32 1 0 3.992245 11.844981 6.115374 33 1 0 0.847739 12.585390 3.493339 34 1 0 0.913500 7.994711 5.326200 35 1 0 -2.211899 8.970712 4.138445 36 1 0 -2.733203 7.070668 8.954771 37 1 0 -1.027587 6.775012 10.479590 38 1 0 0.624876 5.741280 11.976805 39 1 0 3.197436 4.972027 8.613622 40 1 0 1.520208 5.990305 7.107172 41 1 0 1.956272 8.687225 2.415414 42 1 0 0.444782 10.833880 -0.977523 43 1 0 -1.585662 11.482761 0.372742 44 1 0 -0.939444 11.086306 4.831002 45 1 0 -0.257528 10.108583 6.143626 46 1 0 -0.475115 6.499507 3.636284 47 1 0 -2.250844 6.507578 3.634402 48 1 0 -1.360416 7.421572 2.405468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638190 4.240739 4.790053 0.000000 5 N 5.436664 3.891309 5.597121 2.838419 0.000000 6 N 5.915082 5.190700 6.208113 3.085067 1.348369 7 N 7.622598 5.343380 5.635069 4.478682 2.190152 8 N 2.553890 5.260146 7.408846 2.765585 4.367284 9 N 9.343899 12.687019 13.156031 9.017597 10.155729 10 C 7.197949 5.855467 6.178410 4.053641 2.080111 11 C 6.593032 4.035199 5.229665 3.790698 1.345227 12 C 4.083234 3.012062 5.822690 2.419819 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875091 2.436718 3.842160 15 C 3.713294 3.808269 5.596804 2.953026 5.047944 16 C 1.735558 4.222135 7.159201 2.933439 4.256975 17 C 1.713547 6.327676 9.523569 4.980242 5.912156 18 C 2.541054 6.343756 8.777352 4.077289 5.328706 19 C 8.184603 11.570415 12.255077 7.983137 9.155791 20 C 3.980310 7.628426 9.477670 4.755231 6.038311 21 C 4.696555 8.719151 10.834365 6.079141 7.036147 22 C 6.070422 9.944954 11.632038 6.965865 7.945234 23 C 6.760362 10.211979 11.214447 6.769179 7.987791 24 C 6.292555 9.303420 9.909760 5.610716 7.123358 25 C 4.977691 7.983461 8.970636 4.472283 6.099606 26 C 5.258510 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030660 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150461 30 C 6.916895 2.342547 3.606890 4.793846 4.714920 31 C 5.596669 1.353438 4.065411 3.682803 3.684836 32 H 7.980658 6.930658 6.830542 4.780090 3.122100 33 H 6.782822 3.431376 5.015728 4.275479 2.135545 34 H 4.110056 4.777576 5.736063 0.976365 3.217362 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237661 10.603241 6.044148 6.836050 37 H 4.420604 8.729403 11.363481 6.582072 7.289947 38 H 6.768008 10.807955 12.681168 7.988260 8.796369 39 H 7.118212 9.743899 9.749189 5.797421 7.448669 40 H 4.920739 7.362493 7.959629 3.619912 5.597399 41 H 6.556614 4.511258 2.589683 2.246043 3.766728 42 H 8.865272 4.503374 2.593573 5.987103 6.119490 43 H 7.356766 2.554236 4.507039 5.763260 5.446313 44 H 4.151767 2.309870 6.139982 3.358440 2.072981 45 H 3.489195 3.837083 6.765939 2.724385 2.041280 46 H 4.206825 4.649767 5.473890 2.615517 5.169268 47 H 3.464304 4.389197 6.571545 3.936616 5.953736 48 H 4.608590 3.471786 4.877945 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416299 0.000000 9 N 9.162926 11.241678 7.628250 0.000000 10 C 1.320702 1.357182 5.717598 9.927934 0.000000 11 C 2.201903 1.320524 5.654943 11.322648 2.084632 12 C 2.428930 3.599160 3.369683 10.039895 3.467600 13 C 3.296755 4.404943 2.968397 10.008627 4.285967 14 C 4.602918 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920461 3.169831 10.357019 6.772326 16 C 4.697797 6.419058 1.303868 8.888698 5.968821 17 C 6.008222 8.025157 2.305287 7.756521 7.324425 18 C 5.221107 7.349927 1.377438 6.859215 6.524978 19 C 8.228255 10.366249 6.483145 1.162239 9.078699 20 C 5.608517 7.846398 2.461030 5.390396 6.827366 21 C 6.522725 8.777583 3.730523 4.829849 7.698362 22 C 7.247476 9.497760 4.874884 3.508082 8.313609 23 C 7.172029 9.376974 5.086127 2.591338 8.142560 24 C 6.347801 8.507697 4.248052 3.509883 7.318971 25 C 5.513727 7.703439 2.867343 4.832066 6.620235 26 C 4.032513 4.368329 4.425231 11.345273 4.659871 27 C 4.408327 4.469462 5.183497 11.515522 4.782687 28 C 5.496008 5.049862 6.532816 12.830094 5.634734 29 C 6.187656 5.515364 7.205976 13.918376 6.311904 30 C 5.926697 5.429376 6.685877 13.787724 6.218832 31 C 4.917769 4.876469 5.360280 12.567061 5.442895 32 H 2.099795 2.149816 6.334945 9.624532 1.081753 33 H 3.230629 2.148021 6.151669 12.269043 3.144841 34 H 3.229003 5.002063 1.921694 8.162671 4.361390 35 H 5.082051 6.130176 3.320910 10.942714 6.139864 36 H 6.876785 8.915200 3.348994 7.712111 8.177486 37 H 6.891934 9.104654 4.071565 5.633663 8.093801 38 H 8.079666 10.312191 5.833895 3.489092 9.114785 39 H 6.608009 8.650405 4.888183 3.492865 7.456575 40 H 5.101127 7.181682 2.519357 5.646940 6.183449 41 H 4.195562 4.527652 4.927263 10.708771 4.579667 42 H 7.135893 6.242022 8.279488 14.920585 7.138378 43 H 6.722907 6.104803 7.446187 14.699341 6.989612 44 H 3.256578 3.959817 4.084375 10.971965 4.115712 45 H 2.511939 4.184314 2.758647 9.215200 3.742742 46 H 5.628504 6.944570 2.986745 9.629668 6.651281 47 H 6.629794 7.911761 3.467925 10.535658 7.733246 48 H 6.080008 6.931682 4.176796 11.319273 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879778 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782151 4.813014 3.912257 4.670204 18 C 6.661860 4.379518 4.266505 3.668016 4.343731 19 C 10.360918 8.962779 8.925028 8.915562 9.256359 20 C 7.374858 5.359814 5.279500 4.930517 5.474343 21 C 8.368717 6.405244 6.525914 6.142993 6.763849 22 C 9.246634 7.484591 7.592203 7.340617 7.878813 23 C 9.242904 7.673293 7.625206 7.538688 7.927447 24 C 8.352193 6.826714 6.592813 6.594154 6.866884 25 C 7.375562 5.627586 5.337022 5.232403 5.557437 26 C 3.298170 2.514032 1.523566 2.534569 2.995633 27 C 3.710403 3.580683 2.532167 3.620003 3.662515 28 C 4.375668 4.720968 3.806714 4.767384 4.656428 29 C 4.688529 5.079993 4.350247 5.121795 5.096047 30 C 4.363246 4.392021 3.848213 4.420222 4.637412 31 C 3.672802 3.108367 2.562049 3.123245 3.615748 32 H 3.129313 4.453988 5.212206 6.623386 7.622727 33 H 1.081194 2.858399 3.576239 4.862506 5.899885 34 H 4.366788 2.653891 1.922023 2.480059 3.073658 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123983 5.740240 5.872315 4.948580 5.669753 37 H 8.615859 6.560150 6.818605 6.309544 7.041517 38 H 10.087204 8.347736 8.555182 8.272377 8.857752 39 H 8.597750 7.282567 6.933644 7.070189 7.209464 40 H 6.820392 5.136506 4.617562 4.606842 4.785556 41 H 3.993802 3.820294 2.723205 3.860303 3.814276 42 H 5.520905 6.127852 5.434079 6.172877 6.060658 43 H 5.014866 5.072942 4.697424 5.095097 5.350760 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055757 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716314 1.402132 22 C 5.975486 4.403888 3.772467 2.451255 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290041 6.760420 27 C 4.869611 7.232942 6.550393 10.525409 7.367877 28 C 6.123986 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983443 8.548522 12.909427 9.544152 30 C 5.868156 8.211951 7.959614 12.727801 9.090934 31 C 4.526453 6.850058 6.606923 11.486446 7.762234 32 H 6.751980 7.919940 7.032503 8.868946 7.123448 33 H 5.723517 7.622181 7.212802 11.277780 8.073476 34 H 2.436187 4.184683 3.169493 7.100533 3.779846 35 H 2.118643 4.260395 4.329888 9.798369 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738690 2.728249 4.582033 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761658 6.903006 42 H 7.638113 10.050432 9.625273 13.927484 10.614803 43 H 6.513100 8.771914 8.660998 13.621288 9.867020 44 H 3.381925 5.137864 5.005710 9.878815 6.125890 45 H 2.550381 3.917349 3.530027 8.124261 4.475602 46 H 2.764064 4.794658 4.184803 8.566132 5.079884 47 H 2.689893 4.481077 4.392496 9.426418 5.577321 48 H 3.434239 5.704171 5.400074 10.234688 6.522224 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033770 9.075254 9.029447 7.920558 6.709407 27 C 8.700370 9.608570 9.363336 8.141111 7.055686 28 C 10.083183 10.991811 10.722638 9.478817 8.417626 29 C 10.843156 11.851448 11.708760 10.519760 9.377263 30 C 10.324441 11.432516 11.452548 10.358163 9.126905 31 C 8.970359 10.102088 10.183126 9.140831 7.877982 32 H 7.901987 8.349400 8.074893 7.306870 6.800031 33 H 9.095418 10.057619 10.110032 9.201428 8.145125 34 H 5.110572 6.003478 5.847815 4.729492 3.537610 35 H 6.800731 8.070150 8.398354 7.541225 6.166402 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253185 9.046734 8.670196 7.395975 6.411857 42 H 11.920645 12.917983 12.746563 11.537081 10.416436 43 H 11.053940 12.214231 12.317440 11.269094 10.005228 44 H 7.092560 8.250075 8.560364 7.781441 6.545142 45 H 5.418963 6.519368 6.815952 6.094615 4.903523 46 H 6.435294 7.421502 7.300190 6.144111 4.914722 47 H 6.773068 7.928175 8.083028 7.119453 5.808728 48 H 7.826872 8.928792 8.928324 7.816196 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632353 5.619134 6.445079 7.211817 7.222879 33 H 3.133956 3.638455 4.047249 4.051566 3.593592 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309027 9.596138 10.023515 9.207201 37 H 8.337182 9.144809 10.514350 11.160468 10.517358 38 H 10.054496 10.633247 12.018596 12.848765 12.383751 39 H 8.143532 8.179326 9.463126 10.596754 10.577015 40 H 5.888145 6.118072 7.457759 8.466642 8.308294 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921159 4.976793 4.043474 45 H 3.459559 4.486998 5.711448 6.133492 5.428806 46 H 3.321165 3.652280 4.735100 5.441109 5.223926 47 H 4.005067 4.724221 5.637665 5.959449 5.405799 48 H 2.663180 3.187431 3.925585 4.235473 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483076 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432176 4.992600 4.943484 0.000000 35 H 2.826885 7.117659 4.779481 3.483024 0.000000 36 H 7.847484 8.722837 8.547662 5.226741 5.203741 37 H 9.140216 8.363593 9.278202 5.640293 6.814236 38 H 11.037444 9.107729 10.902325 7.027930 8.939598 39 H 9.436738 7.355982 9.471096 5.015987 8.079455 40 H 7.118482 6.432096 7.550308 2.749109 5.623592 41 H 3.368667 5.273169 4.193621 3.168537 4.519164 42 H 3.389583 7.994748 4.818586 6.929467 6.058257 43 H 2.135477 8.013867 4.107963 6.553553 4.569801 44 H 2.800644 5.152355 2.688981 3.638211 2.564081 45 H 4.101926 4.590909 3.792124 2.551068 3.022428 46 H 4.247333 7.394409 6.229634 2.649472 3.061933 47 H 4.426932 8.580166 6.823556 3.884175 2.514479 48 H 3.065672 7.872796 5.720527 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306862 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761545 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808570 10.093137 7.332188 5.429192 42 H 11.086560 12.243681 13.920547 11.572748 9.485729 43 H 9.717748 11.163455 13.134130 11.540355 9.228545 44 H 6.028962 7.106445 9.059741 8.294962 6.099186 45 H 4.822907 5.523248 7.340160 6.664973 4.587917 46 H 5.806159 6.871096 8.446844 6.371399 4.035798 47 H 5.371784 6.958769 8.857351 7.538853 5.152527 48 H 6.700824 8.106803 9.918430 8.081798 5.696713 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976518 4.522262 0.000000 45 H 4.562974 7.192361 6.079096 1.773114 0.000000 46 H 3.491172 6.396892 6.059442 4.762528 4.399947 47 H 4.892507 6.874093 5.986096 4.910842 4.820452 48 H 3.549985 5.132954 4.547083 4.414827 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918966097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000022 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3010 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1443 956. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000050 -0.000000342 -0.000000337 2 9 0.000000089 0.000000446 0.000000202 3 9 0.000000380 0.000001068 0.000000322 4 8 0.000000088 0.000000266 -0.000000059 5 7 -0.000000058 0.000000135 0.000000585 6 7 -0.000000092 -0.000000099 0.000000554 7 7 -0.000000041 0.000000202 0.000000886 8 7 -0.000000015 -0.000000201 -0.000000270 9 7 -0.000000385 -0.000001088 -0.000000535 10 6 -0.000000144 0.000000104 0.000000837 11 6 0.000000018 0.000000229 0.000000726 12 6 -0.000000014 0.000000075 0.000000337 13 6 0.000000093 0.000000239 0.000000099 14 6 0.000000068 0.000000066 -0.000000170 15 6 0.000000179 0.000000318 -0.000000392 16 6 -0.000000072 -0.000000050 -0.000000251 17 6 -0.000000136 -0.000000493 -0.000000411 18 6 -0.000000152 -0.000000505 -0.000000324 19 6 -0.000000233 -0.000001042 -0.000000404 20 6 -0.000000186 -0.000000594 -0.000000419 21 6 -0.000000306 -0.000000827 -0.000000456 22 6 -0.000000435 -0.000000948 -0.000000439 23 6 -0.000000286 -0.000000854 -0.000000468 24 6 -0.000000163 -0.000000572 -0.000000517 25 6 -0.000000173 -0.000000440 -0.000000409 26 6 0.000000229 0.000000451 0.000000195 27 6 0.000000236 0.000000662 0.000000217 28 6 0.000000335 0.000000903 0.000000270 29 6 0.000000353 0.000000972 0.000000381 30 6 0.000000274 0.000000825 0.000000347 31 6 0.000000217 0.000000595 0.000000197 32 1 -0.000000152 -0.000000014 0.000000884 33 1 0.000000040 0.000000369 0.000000784 34 1 -0.000000008 0.000000009 0.000000011 35 1 0.000000104 0.000000155 -0.000000091 36 1 -0.000000227 -0.000000725 -0.000000512 37 1 -0.000000332 -0.000000972 -0.000000423 38 1 -0.000000421 -0.000001193 -0.000000469 39 1 -0.000000119 -0.000000498 -0.000000431 40 1 -0.000000042 -0.000000268 -0.000000365 41 1 0.000000236 0.000000598 0.000000168 42 1 0.000000424 0.000001175 0.000000435 43 1 0.000000306 0.000000871 0.000000387 44 1 -0.000000003 0.000000068 0.000000401 45 1 -0.000000089 -0.000000145 0.000000253 46 1 0.000000203 0.000000307 -0.000000432 47 1 0.000000200 0.000000258 -0.000000570 48 1 0.000000262 0.000000502 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001193 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000027 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= 1.36D-12 DEPred=-4.88D-12 R=-2.80D-01 Trust test=-2.80D-01 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-9.78355953D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 -0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 -0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 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D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.448081D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974694 6.690763 2 9 0 -2.005713 10.809887 2.800683 3 9 0 2.376884 9.376344 -0.045204 4 8 0 1.082203 8.429157 4.468247 5 7 0 1.113724 11.197465 5.094417 6 7 0 2.110729 10.925705 5.960572 7 7 0 2.709671 12.600569 4.564304 8 7 0 -0.487484 7.381428 6.489832 9 7 0 3.762024 4.214161 11.976206 10 6 0 3.041270 11.791816 5.602525 11 6 0 1.488459 12.192839 4.270741 12 6 0 -0.111224 10.433395 5.111896 13 6 0 -0.056027 9.193829 4.178893 14 6 0 -1.351086 8.339119 4.375555 15 6 0 -1.359637 7.114139 3.454091 16 6 0 -1.472871 7.892053 5.805473 17 6 0 -2.183145 7.278344 8.048182 18 6 0 -0.863338 7.033940 7.768629 19 6 0 2.979136 4.695367 11.264640 20 6 0 0.124099 6.441115 8.680367 21 6 0 -0.114189 6.366094 10.060064 22 6 0 0.815955 5.792535 10.910348 23 6 0 2.015209 5.286089 10.390444 24 6 0 2.268734 5.363316 9.014989 25 6 0 1.329042 5.936208 8.173048 26 6 0 0.063084 9.648904 2.729765 27 6 0 1.179772 9.297355 1.971191 28 6 0 1.290969 9.730392 0.659124 29 6 0 0.322974 10.513902 0.051132 30 6 0 -0.795759 10.871923 0.795767 31 6 0 -0.904814 10.438425 2.106542 32 1 0 3.992242 11.844991 6.115375 33 1 0 0.847744 12.585384 3.493327 34 1 0 0.913498 7.994715 5.326203 35 1 0 -2.211899 8.970713 4.138447 36 1 0 -2.733201 7.070679 8.954776 37 1 0 -1.027595 6.774989 10.479590 38 1 0 0.624867 5.741251 11.976802 39 1 0 3.197443 4.972042 8.613621 40 1 0 1.520217 5.990326 7.107174 41 1 0 1.956273 8.687227 2.415418 42 1 0 0.444784 10.833871 -0.977526 43 1 0 -1.585662 11.482752 0.372735 44 1 0 -0.939446 11.086310 4.831000 45 1 0 -0.257528 10.108590 6.143625 46 1 0 -0.475114 6.499510 3.636290 47 1 0 -2.250843 6.507578 3.634410 48 1 0 -1.360417 7.421571 2.405473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638189 4.240740 4.790052 0.000000 5 N 5.436662 3.891313 5.597120 2.838418 0.000000 6 N 5.915078 5.190704 6.208116 3.085069 1.348369 7 N 7.622596 5.343384 5.635063 4.478678 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367287 9 N 9.343900 12.687026 13.156027 9.017599 10.155740 10 C 7.197945 5.855471 6.178410 4.053641 2.080111 11 C 6.593030 4.035203 5.229657 3.790693 1.345227 12 C 4.083231 3.012065 5.822689 2.419819 1.443817 13 C 4.030935 2.883121 4.878049 1.401433 2.494206 14 C 2.844725 3.002242 5.875092 2.436718 3.842160 15 C 3.713295 3.808269 5.596805 2.953027 5.047944 16 C 1.735557 4.222137 7.159201 2.933438 4.256974 17 C 1.713547 6.327679 9.523569 4.980241 5.912156 18 C 2.541054 6.343760 8.777351 4.077289 5.328708 19 C 8.184604 11.570421 12.255073 7.983139 9.155802 20 C 3.980310 7.628431 9.477668 4.755232 6.038317 21 C 4.696554 8.719161 10.834366 6.079145 7.036162 22 C 6.070422 9.944964 11.632038 6.965869 7.945250 23 C 6.760362 10.211985 11.214443 6.769180 7.987800 24 C 6.292555 9.303421 9.909752 5.610713 7.123358 25 C 4.977691 7.983461 8.970628 4.472278 6.099603 26 C 5.258510 2.373360 3.623314 2.355569 3.015537 27 C 6.417900 3.622586 2.346308 2.645482 3.656408 28 C 7.586999 4.076726 1.341878 4.030659 4.674991 29 C 7.831497 3.615303 2.349865 4.943025 5.150462 30 C 6.916897 2.342547 3.606890 4.793846 4.714922 31 C 5.596670 1.353438 4.065411 3.682804 3.684838 32 H 7.980653 6.930662 6.830543 4.780091 3.122100 33 H 6.782822 3.431379 5.015715 4.275472 2.135545 34 H 4.110054 4.777577 5.736062 0.976366 3.217363 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448669 7.237664 10.603240 6.044147 6.836050 37 H 4.420603 8.729418 11.363486 6.582080 7.289969 38 H 6.768008 10.807968 12.681171 7.988266 8.796390 39 H 7.118212 9.743897 9.749177 5.797414 7.448663 40 H 4.920740 7.362487 7.959617 3.619902 5.597386 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865274 4.503374 2.593572 5.987102 6.119491 43 H 7.356768 2.554236 4.507039 5.763260 5.446316 44 H 4.151765 2.309875 6.139982 3.358440 2.072981 45 H 3.489192 3.837086 6.765938 2.724385 2.041279 46 H 4.206828 4.649767 5.473890 2.615517 5.169268 47 H 3.464307 4.389197 6.571547 3.936616 5.953736 48 H 4.608592 3.471784 4.877948 3.352112 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162939 11.241690 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927948 0.000000 11 C 2.201903 1.320524 5.654944 11.322658 2.084632 12 C 2.428929 3.599160 3.369686 10.039905 3.467600 13 C 3.296757 4.404942 2.968398 10.008631 4.285967 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731834 6.920459 3.169829 10.357013 6.772327 16 C 4.697796 6.419057 1.303868 8.888699 5.968820 17 C 6.008220 8.025156 2.305287 7.756522 7.324423 18 C 5.221109 7.349929 1.377438 6.859216 6.524980 19 C 8.228267 10.366260 6.483145 1.162239 9.078711 20 C 5.608523 7.846403 2.461030 5.390397 6.827371 21 C 6.522740 8.777599 3.730524 4.829850 7.698379 22 C 7.247493 9.497777 4.874885 3.508083 8.313626 23 C 7.172040 9.376983 5.086127 2.591339 8.142570 24 C 6.347802 8.507694 4.248051 3.509883 7.318970 25 C 5.513725 7.703433 2.867341 4.832066 6.620230 26 C 4.032516 4.368328 4.425232 11.345275 4.659873 27 C 4.408329 4.469457 5.183497 11.515521 4.782687 28 C 5.496011 5.049858 6.532816 12.830092 5.634735 29 C 6.187659 5.515362 7.205976 13.918376 6.311906 30 C 5.926700 5.429376 6.685878 13.787727 6.218836 31 C 4.917772 4.876470 5.360282 12.567064 5.442898 32 H 2.099795 2.149816 6.334947 9.624547 1.081753 33 H 3.230629 2.148021 6.151669 12.269052 3.144841 34 H 3.229007 5.002061 1.921694 8.162673 4.361392 35 H 5.082051 6.130176 3.320910 10.942715 6.139864 36 H 6.876782 8.915200 3.348994 7.712112 8.177483 37 H 6.891955 9.104678 4.071567 5.633663 8.093824 38 H 8.079689 10.312215 5.833896 3.489092 9.114809 39 H 6.608004 8.650394 4.888181 3.492866 7.456568 40 H 5.101114 7.181665 2.519353 5.646940 6.183434 41 H 4.195564 4.527644 4.927262 10.708768 4.579665 42 H 7.135896 6.242020 8.279488 14.920584 7.138380 43 H 6.722911 6.104806 7.446189 14.699344 6.989616 44 H 3.256577 3.959818 4.084378 10.971975 4.115712 45 H 2.511937 4.184315 2.758651 9.215210 3.742741 46 H 5.628506 6.944566 2.986743 9.629660 6.651281 47 H 6.629795 7.911760 3.467922 10.535649 7.733247 48 H 6.080011 6.931680 4.176794 11.319267 6.978182 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788022 2.542724 1.564091 0.000000 15 C 5.879775 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204304 4.782152 4.813014 3.912257 4.670203 18 C 6.661862 4.379521 4.266506 3.668016 4.343729 19 C 10.360928 8.962787 8.925031 8.915562 9.256353 20 C 7.374863 5.359819 5.279502 4.930516 5.474339 21 C 8.368733 6.405257 6.525920 6.142994 6.763844 22 C 9.246650 7.484604 7.592209 7.340618 7.878807 23 C 9.242912 7.673301 7.625208 7.538688 7.927442 24 C 8.352191 6.826715 6.592811 6.594152 6.866880 25 C 7.375557 5.627585 5.337019 5.232401 5.557433 26 C 3.298167 2.514032 1.523567 2.534569 2.995633 27 C 3.710396 3.580682 2.532167 3.620004 3.662516 28 C 4.375662 4.720968 3.806714 4.767385 4.656429 29 C 4.688526 5.079993 4.350247 5.121796 5.096047 30 C 4.363245 4.392022 3.848214 4.420223 4.637412 31 C 3.672802 3.108369 2.562050 3.123246 3.615747 32 H 3.129313 4.453988 5.212207 6.623387 7.622729 33 H 1.081194 2.858399 3.576234 4.862504 5.899881 34 H 4.366786 2.653892 1.922022 2.480058 3.073656 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123984 5.740240 5.872315 4.948580 5.669753 37 H 8.615883 6.560169 6.818615 6.309548 7.041513 38 H 10.087227 8.347753 8.555191 8.272379 8.857746 39 H 8.597740 7.282564 6.933640 7.070186 7.209460 40 H 6.820376 5.136497 4.617554 4.606837 4.785554 41 H 3.993793 3.820293 2.723204 3.860303 3.814277 42 H 5.520902 6.127853 5.434079 6.172878 6.060658 43 H 5.014867 5.072944 4.697425 5.095098 5.350759 44 H 2.726356 1.091399 2.187957 2.814948 4.224995 45 H 3.301554 1.091499 2.176595 2.730012 4.173125 46 H 6.055753 4.217260 2.780181 2.167488 1.092404 47 H 6.834433 4.708818 3.511356 2.171037 1.093014 48 H 5.861767 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290043 6.760421 27 C 4.869611 7.232941 6.550393 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959616 12.727803 9.090936 31 C 4.526454 6.850060 6.606926 11.486450 7.762237 32 H 6.751978 7.919937 7.032504 8.868959 7.123453 33 H 5.723516 7.622182 7.212804 11.277788 8.073481 34 H 2.436185 4.184681 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272195 9.761655 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513101 8.771917 8.661001 13.621291 9.867023 44 H 3.381926 5.137865 5.005713 9.878824 6.125896 45 H 2.550381 3.917350 3.530031 8.124271 4.475609 46 H 2.764064 4.794658 4.184801 8.566125 5.079879 47 H 2.689893 4.481077 4.392493 9.426409 5.577315 48 H 3.434239 5.704170 5.400073 10.234683 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033776 9.075260 9.029449 7.920555 6.709403 27 C 8.700374 9.608573 9.363335 8.141105 7.055680 28 C 10.083186 10.991813 10.722636 9.478810 8.417620 29 C 10.843161 11.851452 11.708760 10.519755 9.377258 30 C 10.324448 11.432522 11.452550 10.358160 9.126902 31 C 8.970366 10.102096 10.183129 9.140830 7.877979 32 H 7.902003 8.349418 8.074904 7.306869 6.800026 33 H 9.095434 10.057635 10.110040 9.201425 8.145120 34 H 5.110576 6.003482 5.847817 4.729489 3.537606 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253186 9.046734 8.670193 7.395968 6.411850 42 H 11.920649 12.917987 12.746563 11.537076 10.416430 43 H 11.053948 12.214239 12.317443 11.269092 10.005225 44 H 7.092574 8.250089 8.560372 7.781442 6.545141 45 H 5.418977 6.519382 6.815961 6.094617 4.903523 46 H 6.435288 7.421495 7.300184 6.144106 4.914718 47 H 6.773060 7.928166 8.083021 7.119448 5.808724 48 H 7.826869 8.928788 8.928319 7.816191 6.534861 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632356 5.619136 6.445082 7.211821 7.222883 33 H 3.133949 3.638444 4.047238 4.051558 3.593589 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023516 9.207202 37 H 8.337192 9.144816 10.514357 11.160477 10.517369 38 H 10.054504 10.633252 12.018601 12.848772 12.383760 39 H 8.143526 8.179316 9.463116 10.596745 10.577009 40 H 5.888136 6.118061 7.457748 8.466632 8.308285 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043477 45 H 3.459559 4.486997 5.711448 6.133493 5.428808 46 H 3.321164 3.652280 4.735100 5.441107 5.223925 47 H 4.005068 4.724222 5.637666 5.959450 5.405800 48 H 2.663181 3.187433 3.925587 4.235474 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483079 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432177 4.992602 4.943480 0.000000 35 H 2.826886 7.117660 4.779481 3.483023 0.000000 36 H 7.847485 8.722834 8.547665 5.226739 5.203740 37 H 9.140228 8.363615 9.278225 5.640299 6.814241 38 H 11.037454 9.107754 10.902348 7.027935 8.939602 39 H 9.436733 7.355974 9.471086 5.015982 8.079452 40 H 7.118475 6.432081 7.550292 2.749099 5.623588 41 H 3.368667 5.273169 4.193608 3.168536 4.519165 42 H 3.389583 7.994752 4.818579 6.929466 6.058259 43 H 2.135477 8.013872 4.107963 6.553553 4.569803 44 H 2.800647 5.152354 2.688985 3.638212 2.564082 45 H 4.101928 4.590907 3.792126 2.551068 3.022428 46 H 4.247332 7.394410 6.229628 2.649470 3.061933 47 H 4.426932 8.580167 6.823553 3.884172 2.514479 48 H 3.065672 7.872799 5.720522 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306855 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761550 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808575 10.093140 7.332177 5.429180 42 H 11.086561 12.243690 13.920554 11.572739 9.485719 43 H 9.717750 11.163467 13.134141 11.540349 9.228538 44 H 6.028962 7.106465 9.059758 8.294959 6.099177 45 H 4.822907 5.523268 7.340179 6.664971 4.587909 46 H 5.806159 6.871090 8.446837 6.371394 4.035796 47 H 5.371783 6.958760 8.857340 7.538849 5.152527 48 H 6.700823 8.106800 9.918425 8.081793 5.696710 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976520 4.522266 0.000000 45 H 4.562973 7.192362 6.079099 1.773114 0.000000 46 H 3.491172 6.396890 6.059441 4.762528 4.399947 47 H 4.892508 6.874094 5.986096 4.910843 4.820452 48 H 3.549988 5.132955 4.547082 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917388525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000016 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2032 959. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3103 757. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 2 cycles NFock= 2 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 -0.000000095 -0.000000293 -0.000000366 2 9 0.000000074 0.000000439 0.000000324 3 9 0.000000406 0.000001053 0.000000302 4 8 0.000000051 0.000000168 0.000000132 5 7 -0.000000002 0.000000061 0.000000545 6 7 -0.000000155 0.000000029 0.000000527 7 7 -0.000000015 0.000000303 0.000000924 8 7 -0.000000165 -0.000000165 -0.000000378 9 7 -0.000000386 -0.000001083 -0.000000532 10 6 -0.000000059 -0.000000038 0.000000833 11 6 -0.000000112 0.000000209 0.000000787 12 6 -0.000000041 0.000000041 0.000000296 13 6 0.000000049 0.000000241 0.000000037 14 6 0.000000088 0.000000201 -0.000000125 15 6 0.000000215 0.000000324 -0.000000367 16 6 0.000000139 -0.000000211 -0.000000219 17 6 -0.000000214 -0.000000594 -0.000000380 18 6 -0.000000096 -0.000000402 -0.000000425 19 6 -0.000000299 -0.000001000 -0.000000474 20 6 -0.000000154 -0.000000615 -0.000000336 21 6 -0.000000285 -0.000000857 -0.000000431 22 6 -0.000000367 -0.000000954 -0.000000447 23 6 -0.000000300 -0.000000846 -0.000000423 24 6 -0.000000180 -0.000000604 -0.000000484 25 6 -0.000000169 -0.000000452 -0.000000429 26 6 0.000000131 0.000000506 0.000000204 27 6 0.000000191 0.000000681 0.000000219 28 6 0.000000296 0.000000924 0.000000293 29 6 0.000000372 0.000000980 0.000000368 30 6 0.000000297 0.000000821 0.000000325 31 6 0.000000387 0.000000471 0.000000224 32 1 -0.000000124 -0.000000012 0.000000880 33 1 0.000000042 0.000000382 0.000000782 34 1 0.000000069 0.000000049 -0.000000099 35 1 0.000000080 0.000000166 -0.000000125 36 1 -0.000000224 -0.000000721 -0.000000490 37 1 -0.000000318 -0.000000939 -0.000000424 38 1 -0.000000401 -0.000001168 -0.000000482 39 1 -0.000000128 -0.000000510 -0.000000427 40 1 -0.000000062 -0.000000275 -0.000000355 41 1 0.000000225 0.000000599 0.000000137 42 1 0.000000423 0.000001175 0.000000435 43 1 0.000000299 0.000000878 0.000000397 44 1 -0.000000026 0.000000082 0.000000369 45 1 -0.000000090 -0.000000127 0.000000206 46 1 0.000000171 0.000000317 -0.000000438 47 1 0.000000196 0.000000259 -0.000000566 48 1 0.000000263 0.000000510 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001175 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000028 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 2.91D-11 DEPred=-2.45D-12 R=-1.19D+01 Trust test=-1.19D+01 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.25445965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 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 0.000067 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.306582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.974683 6.690757 2 9 0 -2.005711 10.809890 2.800688 3 9 0 2.376882 9.376349 -0.045206 4 8 0 1.082203 8.429152 4.468244 5 7 0 1.113724 11.197460 5.094420 6 7 0 2.110732 10.925695 5.960571 7 7 0 2.709668 12.600570 4.564313 8 7 0 -0.487485 7.381424 6.489828 9 7 0 3.762027 4.214176 11.976212 10 6 0 3.041271 11.791809 5.602527 11 6 0 1.488455 12.192840 4.270750 12 6 0 -0.111224 10.433389 5.111897 13 6 0 -0.056026 9.193825 4.178892 14 6 0 -1.351086 8.339116 4.375552 15 6 0 -1.359637 7.114138 3.454085 16 6 0 -1.472872 7.892046 5.805469 17 6 0 -2.183147 7.278335 8.048177 18 6 0 -0.863339 7.033935 7.768625 19 6 0 2.979138 4.695378 11.264644 20 6 0 0.124099 6.441114 8.680365 21 6 0 -0.114183 6.366111 10.060064 22 6 0 0.815961 5.792556 10.910350 23 6 0 2.015210 5.286096 10.390445 24 6 0 2.268729 5.363306 9.014988 25 6 0 1.329036 5.936194 8.173045 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179772 9.297356 1.971189 28 6 0 1.290968 9.730396 0.659124 29 6 0 0.322974 10.513910 0.051135 30 6 0 -0.795758 10.871930 0.795771 31 6 0 -0.904812 10.438428 2.106546 32 1 0 3.992244 11.844981 6.115374 33 1 0 0.847738 12.585391 3.493341 34 1 0 0.913499 7.994710 5.326200 35 1 0 -2.211899 8.970711 4.138445 36 1 0 -2.733203 7.070668 8.954771 37 1 0 -1.027584 6.775018 10.479590 38 1 0 0.624879 5.741286 11.976806 39 1 0 3.197434 4.972022 8.613621 40 1 0 1.520206 5.990299 7.107170 41 1 0 1.956272 8.687225 2.415414 42 1 0 0.444784 10.833881 -0.977523 43 1 0 -1.585661 11.482761 0.372742 44 1 0 -0.939445 11.086305 4.831002 45 1 0 -0.257528 10.108583 6.143626 46 1 0 -0.475115 6.499507 3.636283 47 1 0 -2.250844 6.507578 3.634401 48 1 0 -1.360416 7.421572 2.405468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907968 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436664 3.891309 5.597121 2.838419 0.000000 6 N 5.915082 5.190700 6.208112 3.085067 1.348369 7 N 7.622598 5.343380 5.635070 4.478683 2.190152 8 N 2.553890 5.260146 7.408846 2.765585 4.367284 9 N 9.343900 12.687019 13.156030 9.017597 10.155729 10 C 7.197948 5.855467 6.178410 4.053641 2.080111 11 C 6.593031 4.035199 5.229665 3.790698 1.345227 12 C 4.083233 3.012062 5.822690 2.419819 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875091 2.436718 3.842160 15 C 3.713294 3.808270 5.596804 2.953026 5.047944 16 C 1.735558 4.222136 7.159201 2.933438 4.256974 17 C 1.713547 6.327677 9.523569 4.980242 5.912155 18 C 2.541053 6.343756 8.777351 4.077289 5.328705 19 C 8.184603 11.570415 12.255076 7.983137 9.155791 20 C 3.980310 7.628426 9.477669 4.755231 6.038310 21 C 4.696554 8.719150 10.834363 6.079139 7.036143 22 C 6.070422 9.944953 11.632036 6.965864 7.945231 23 C 6.760362 10.211979 11.214446 6.769178 7.987790 24 C 6.292555 9.303420 9.909759 5.610716 7.123359 25 C 4.977691 7.983462 8.970635 4.472283 6.099608 26 C 5.258510 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030659 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150461 30 C 6.916896 2.342547 3.606890 4.793846 4.714920 31 C 5.596669 1.353438 4.065411 3.682803 3.684836 32 H 7.980658 6.930658 6.830541 4.780090 3.122100 33 H 6.782821 3.431376 5.015730 4.275480 2.135545 34 H 4.110056 4.777576 5.736063 0.976365 3.217362 35 H 2.840965 2.283568 6.222892 3.354573 4.114860 36 H 2.448669 7.237662 10.603240 6.044148 6.836049 37 H 4.420603 8.729401 11.363478 6.582070 7.289942 38 H 6.768008 10.807954 12.681165 7.988258 8.796365 39 H 7.118211 9.743901 9.749189 5.797422 7.448672 40 H 4.920739 7.362495 7.959630 3.619915 5.597403 41 H 6.556614 4.511258 2.589683 2.246043 3.766728 42 H 8.865273 4.503374 2.593573 5.987103 6.119490 43 H 7.356767 2.554236 4.507039 5.763260 5.446313 44 H 4.151767 2.309871 6.139982 3.358440 2.072980 45 H 3.489195 3.837083 6.765939 2.724385 2.041279 46 H 4.206826 4.649767 5.473890 2.615517 5.169269 47 H 3.464305 4.389198 6.571545 3.936616 5.953736 48 H 4.608591 3.471786 4.877945 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426364 6.416298 0.000000 9 N 9.162925 11.241677 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927933 0.000000 11 C 2.201903 1.320524 5.654943 11.322647 2.084633 12 C 2.428929 3.599160 3.369683 10.039895 3.467600 13 C 3.296755 4.404944 2.968397 10.008627 4.285967 14 C 4.602918 5.889427 2.476519 10.046346 5.720084 15 C 5.731832 6.920462 3.169831 10.357020 6.772326 16 C 4.697797 6.419058 1.303868 8.888699 5.968821 17 C 6.008221 8.025156 2.305287 7.756521 7.324424 18 C 5.221107 7.349927 1.377438 6.859215 6.524977 19 C 8.228254 10.366248 6.483145 1.162239 9.078698 20 C 5.608516 7.846397 2.461030 5.390397 6.827365 21 C 6.522721 8.777579 3.730522 4.829850 7.698359 22 C 7.247473 9.497756 4.874883 3.508083 8.313605 23 C 7.172028 9.376973 5.086127 2.591339 8.142559 24 C 6.347803 8.507698 4.248052 3.509883 7.318973 25 C 5.513729 7.703441 2.867343 4.832066 6.620237 26 C 4.032513 4.368330 4.425231 11.345273 4.659871 27 C 4.408326 4.469463 5.183497 11.515521 4.782686 28 C 5.496007 5.049863 6.532816 12.830093 5.634733 29 C 6.187655 5.515364 7.205975 13.918376 6.311903 30 C 5.926696 5.429375 6.685877 13.787724 6.218832 31 C 4.917768 4.876469 5.360280 12.567060 5.442895 32 H 2.099795 2.149816 6.334945 9.624531 1.081753 33 H 3.230629 2.148021 6.151669 12.269042 3.144841 34 H 3.229003 5.002064 1.921694 8.162671 4.361391 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876785 8.915199 3.348994 7.712111 8.177485 37 H 6.891928 9.104648 4.071564 5.633663 8.093795 38 H 8.079662 10.312185 5.833895 3.489092 9.114779 39 H 6.608012 8.650408 4.888184 3.492866 7.456579 40 H 5.101131 7.181687 2.519357 5.646940 6.183454 41 H 4.195561 4.527652 4.927262 10.708770 4.579667 42 H 7.135892 6.242022 8.279488 14.920584 7.138377 43 H 6.722907 6.104803 7.446187 14.699340 6.989611 44 H 3.256578 3.959817 4.084375 10.971965 4.115712 45 H 2.511939 4.184314 2.758647 9.215199 3.742742 46 H 5.628504 6.944570 2.986745 9.629668 6.651282 47 H 6.629794 7.911762 3.467925 10.535659 7.733247 48 H 6.080008 6.931682 4.176795 11.319273 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879778 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204302 4.782151 4.813014 3.912257 4.670204 18 C 6.661859 4.379517 4.266504 3.668016 4.343731 19 C 10.360917 8.962778 8.925027 8.915562 9.256360 20 C 7.374857 5.359813 5.279500 4.930517 5.474343 21 C 8.368714 6.405241 6.525912 6.142992 6.763849 22 C 9.246630 7.484588 7.592201 7.340616 7.878813 23 C 9.242903 7.673293 7.625205 7.538688 7.927447 24 C 8.352195 6.826715 6.592813 6.594154 6.866884 25 C 7.375564 5.627587 5.337023 5.232403 5.557437 26 C 3.298171 2.514032 1.523566 2.534569 2.995633 27 C 3.710404 3.580683 2.532167 3.620003 3.662515 28 C 4.375669 4.720968 3.806714 4.767384 4.656428 29 C 4.688529 5.079993 4.350247 5.121795 5.096047 30 C 4.363246 4.392021 3.848213 4.420222 4.637412 31 C 3.672802 3.108367 2.562049 3.123245 3.615748 32 H 3.129314 4.453988 5.212206 6.623386 7.622727 33 H 1.081194 2.858399 3.576239 4.862507 5.899886 34 H 4.366789 2.653891 1.922023 2.480059 3.073658 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123982 5.740239 5.872315 4.948581 5.669754 37 H 8.615854 6.560146 6.818602 6.309543 7.041518 38 H 10.087200 8.347733 8.555180 8.272376 8.857753 39 H 8.597753 7.282570 6.933646 7.070190 7.209464 40 H 6.820396 5.136509 4.617564 4.606842 4.785556 41 H 3.993802 3.820294 2.723205 3.860303 3.814276 42 H 5.520905 6.127852 5.434079 6.172877 6.060658 43 H 5.014865 5.072942 4.697424 5.095098 5.350760 44 H 2.726353 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055757 4.217260 2.780181 2.167488 1.092404 47 H 6.834436 4.708818 3.511356 2.171037 1.093014 48 H 5.861770 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290040 6.760420 27 C 4.869611 7.232942 6.550392 10.525408 7.367876 28 C 6.123986 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983444 8.548521 12.909426 9.544151 30 C 5.868156 8.211952 7.959614 12.727801 9.090934 31 C 4.526454 6.850059 6.606923 11.486446 7.762234 32 H 6.751980 7.919939 7.032503 8.868944 7.123447 33 H 5.723517 7.622180 7.212801 11.277779 8.073475 34 H 2.436187 4.184682 3.169493 7.100533 3.779846 35 H 2.118643 4.260395 4.329887 9.798369 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826328 2.738690 2.728249 4.582034 2.162193 38 H 6.863798 5.067707 4.646990 2.672758 3.406914 39 H 6.182558 5.881280 4.631996 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887106 7.130763 6.272196 9.761657 6.903005 42 H 7.638113 10.050432 9.625273 13.927484 10.614803 43 H 6.513100 8.771915 8.660998 13.621288 9.867020 44 H 3.381925 5.137863 5.005709 9.878815 6.125889 45 H 2.550381 3.917349 3.530026 8.124260 4.475601 46 H 2.764064 4.794658 4.184803 8.566132 5.079884 47 H 2.689894 4.481078 4.392497 9.426419 5.577322 48 H 3.434239 5.704171 5.400075 10.234689 6.522225 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033768 9.075253 9.029447 7.920558 6.709407 27 C 8.700369 9.608568 9.363335 8.141111 7.055686 28 C 10.083181 10.991809 10.722637 9.478817 8.417626 29 C 10.843155 11.851446 11.708759 10.519760 9.377263 30 C 10.324440 11.432514 11.452548 10.358163 9.126906 31 C 8.970358 10.102087 10.183126 9.140832 7.877982 32 H 7.901983 8.349396 8.074891 7.306872 6.800033 33 H 9.095415 10.057616 10.110032 9.201430 8.145127 34 H 5.110571 6.003477 5.847815 4.729492 3.537610 35 H 6.800730 8.070150 8.398354 7.541225 6.166402 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253183 9.046732 8.670195 7.395975 6.411857 42 H 11.920643 12.917982 12.746563 11.537081 10.416436 43 H 11.053939 12.214230 12.317440 11.269094 10.005229 44 H 7.092558 8.250073 8.560363 7.781442 6.545143 45 H 5.418960 6.519365 6.815951 6.094616 4.903525 46 H 6.435295 7.421503 7.300191 6.144111 4.914722 47 H 6.773070 7.928177 8.083029 7.119453 5.808727 48 H 7.826873 8.928793 8.928324 7.816196 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723562 2.395385 1.384899 32 H 5.632353 5.619134 6.445078 7.211817 7.222878 33 H 3.133957 3.638456 4.047250 4.051567 3.593593 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097994 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337180 9.144807 10.514347 11.160465 10.517355 38 H 10.054494 10.633245 12.018594 12.848763 12.383749 39 H 8.143533 8.179326 9.463127 10.596755 10.577016 40 H 5.888146 6.118074 7.457760 8.466644 8.308295 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921159 4.976793 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321165 3.652280 4.735100 5.441109 5.223926 47 H 4.005067 4.724221 5.637665 5.959449 5.405799 48 H 2.663180 3.187431 3.925586 4.235473 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483075 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432177 4.992600 4.943485 0.000000 35 H 2.826886 7.117659 4.779482 3.483024 0.000000 36 H 7.847484 8.722836 8.547661 5.226740 5.203741 37 H 9.140214 8.363586 9.278197 5.640291 6.814234 38 H 11.037442 9.107723 10.902321 7.027928 8.939597 39 H 9.436740 7.355986 9.471099 5.015988 8.079456 40 H 7.118484 6.432102 7.550312 2.749111 5.623593 41 H 3.368667 5.273168 4.193622 3.168537 4.519165 42 H 3.389583 7.994748 4.818587 6.929467 6.058258 43 H 2.135477 8.013867 4.107964 6.553553 4.569802 44 H 2.800644 5.152355 2.688981 3.638211 2.564082 45 H 4.101926 4.590909 3.792124 2.551068 3.022428 46 H 4.247333 7.394409 6.229635 2.649472 3.061933 47 H 4.426932 8.580166 6.823556 3.884175 2.514479 48 H 3.065672 7.872796 5.720527 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306863 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761545 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808567 10.093135 7.332188 5.429193 42 H 11.086561 12.243679 13.920545 11.572749 9.485731 43 H 9.717749 11.163453 13.134128 11.540356 9.228547 44 H 6.028961 7.106441 9.059737 8.294964 6.099189 45 H 4.822906 5.523244 7.340157 6.664975 4.587921 46 H 5.806159 6.871097 8.446845 6.371398 4.035797 47 H 5.371784 6.958771 8.857352 7.538852 5.152526 48 H 6.700824 8.106803 9.918431 8.081798 5.696712 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976518 4.522263 0.000000 45 H 4.562974 7.192362 6.079096 1.773114 0.000000 46 H 3.491172 6.396891 6.059442 4.762528 4.399948 47 H 4.892507 6.874093 5.986096 4.910842 4.820452 48 H 3.549986 5.132955 4.547083 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9919156753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000018 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1102 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3636 725. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000049 -0.000000343 -0.000000313 2 9 0.000000156 0.000000414 0.000000176 3 9 0.000000365 0.000001071 0.000000337 4 8 0.000000135 0.000000271 -0.000000095 5 7 -0.000000124 0.000000110 0.000000540 6 7 -0.000000023 -0.000000132 0.000000669 7 7 -0.000000108 0.000000112 0.000000943 8 7 0.000000152 -0.000000296 -0.000000120 9 7 -0.000000362 -0.000001100 -0.000000516 10 6 -0.000000149 0.000000188 0.000000731 11 6 0.000000169 0.000000337 0.000000696 12 6 -0.000000032 0.000000051 0.000000316 13 6 0.000000135 0.000000183 0.000000162 14 6 0.000000087 0.000000075 -0.000000224 15 6 0.000000166 0.000000322 -0.000000404 16 6 -0.000000256 0.000000022 -0.000000295 17 6 -0.000000090 -0.000000482 -0.000000487 18 6 -0.000000214 -0.000000503 -0.000000266 19 6 -0.000000389 -0.000000949 -0.000000539 20 6 -0.000000206 -0.000000571 -0.000000467 21 6 -0.000000286 -0.000000846 -0.000000420 22 6 -0.000000304 -0.000001009 -0.000000482 23 6 -0.000000264 -0.000000860 -0.000000511 24 6 -0.000000179 -0.000000586 -0.000000353 25 6 -0.000000103 -0.000000479 -0.000000343 26 6 0.000000200 0.000000469 0.000000202 27 6 0.000000338 0.000000627 0.000000156 28 6 0.000000377 0.000000886 0.000000261 29 6 0.000000346 0.000000980 0.000000375 30 6 0.000000272 0.000000824 0.000000346 31 6 0.000000028 0.000000695 0.000000221 32 1 -0.000000178 -0.000000027 0.000000883 33 1 0.000000022 0.000000356 0.000000777 34 1 -0.000000045 0.000000009 0.000000035 35 1 0.000000094 0.000000181 -0.000000099 36 1 -0.000000221 -0.000000721 -0.000000528 37 1 -0.000000350 -0.000000971 -0.000000419 38 1 -0.000000433 -0.000001196 -0.000000491 39 1 -0.000000156 -0.000000471 -0.000000425 40 1 -0.000000036 -0.000000256 -0.000000396 41 1 0.000000233 0.000000598 0.000000176 42 1 0.000000425 0.000001174 0.000000430 43 1 0.000000313 0.000000861 0.000000396 44 1 -0.000000041 0.000000084 0.000000376 45 1 -0.000000100 -0.000000173 0.000000301 46 1 0.000000234 0.000000295 -0.000000419 47 1 0.000000194 0.000000262 -0.000000559 48 1 0.000000263 0.000000514 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001196 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000040 Search for a local minimum. Step number 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= -1.55D-11 DEPred=-3.31D-12 R= 4.68D+00 Trust test= 4.68D+00 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.33338292D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958422D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 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D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.314449D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974697 6.690765 2 9 0 -2.005714 10.809887 2.800682 3 9 0 2.376884 9.376342 -0.045203 4 8 0 1.082203 8.429159 4.468248 5 7 0 1.113724 11.197467 5.094416 6 7 0 2.110728 10.925708 5.960573 7 7 0 2.709673 12.600568 4.564301 8 7 0 -0.487484 7.381429 6.489833 9 7 0 3.762024 4.214157 11.976204 10 6 0 3.041270 11.791818 5.602525 11 6 0 1.488461 12.192837 4.270737 12 6 0 -0.111225 10.433397 5.111895 13 6 0 -0.056027 9.193830 4.178894 14 6 0 -1.351086 8.339120 4.375557 15 6 0 -1.359637 7.114140 3.454093 16 6 0 -1.472871 7.892055 5.805475 17 6 0 -2.183144 7.278347 8.048184 18 6 0 -0.863338 7.033941 7.768630 19 6 0 2.979136 4.695363 11.264638 20 6 0 0.124099 6.441115 8.680367 21 6 0 -0.114192 6.366088 10.060064 22 6 0 0.815952 5.792527 10.910347 23 6 0 2.015208 5.286086 10.390443 24 6 0 2.268737 5.363321 9.014989 25 6 0 1.329044 5.936214 8.173049 26 6 0 0.063084 9.648904 2.729765 27 6 0 1.179772 9.297355 1.971191 28 6 0 1.290969 9.730390 0.659124 29 6 0 0.322973 10.513900 0.051132 30 6 0 -0.795760 10.871921 0.795766 31 6 0 -0.904814 10.438424 2.106541 32 1 0 3.992241 11.844994 6.115375 33 1 0 0.847747 12.585381 3.493321 34 1 0 0.913498 7.994717 5.326204 35 1 0 -2.211899 8.970714 4.138448 36 1 0 -2.733200 7.070683 8.954778 37 1 0 -1.027600 6.774978 10.479590 38 1 0 0.624862 5.741238 11.976800 39 1 0 3.197447 4.972051 8.613622 40 1 0 1.520221 5.990336 7.107176 41 1 0 1.956273 8.687227 2.415419 42 1 0 0.444784 10.833868 -0.977527 43 1 0 -1.585663 11.482750 0.372733 44 1 0 -0.939446 11.086312 4.830999 45 1 0 -0.257528 10.108593 6.143625 46 1 0 -0.475114 6.499511 3.636293 47 1 0 -2.250842 6.507578 3.634413 48 1 0 -1.360417 7.421571 2.405475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240740 4.790052 0.000000 5 N 5.436661 3.891314 5.597120 2.838417 0.000000 6 N 5.915076 5.190705 6.208118 3.085070 1.348369 7 N 7.622595 5.343385 5.635061 4.478677 2.190152 8 N 2.553890 5.260150 7.408845 2.765585 4.367288 9 N 9.343900 12.687028 13.156026 9.017599 10.155744 10 C 7.197944 5.855472 6.178411 4.053641 2.080111 11 C 6.593030 4.035204 5.229654 3.790690 1.345227 12 C 4.083231 3.012066 5.822689 2.419819 1.443817 13 C 4.030934 2.883121 4.878049 1.401433 2.494205 14 C 2.844725 3.002242 5.875092 2.436718 3.842160 15 C 3.713296 3.808269 5.596805 2.953027 5.047944 16 C 1.735557 4.222138 7.159201 2.933438 4.256974 17 C 1.713547 6.327680 9.523568 4.980241 5.912156 18 C 2.541054 6.343761 8.777350 4.077289 5.328710 19 C 8.184604 11.570423 12.255072 7.983139 9.155805 20 C 3.980310 7.628432 9.477668 4.755232 6.038319 21 C 4.696554 8.719165 10.834368 6.079147 7.036169 22 C 6.070422 9.944967 11.632039 6.965871 7.945257 23 C 6.760363 10.211986 11.214442 6.769180 7.987803 24 C 6.292556 9.303420 9.909749 5.610711 7.123357 25 C 4.977692 7.983460 8.970625 4.472276 6.099601 26 C 5.258510 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645482 3.656408 28 C 7.587000 4.076727 1.341878 4.030659 4.674991 29 C 7.831497 3.615303 2.349865 4.943025 5.150462 30 C 6.916897 2.342547 3.606890 4.793846 4.714923 31 C 5.596670 1.353438 4.065411 3.682804 3.684839 32 H 7.980652 6.930664 6.830545 4.780092 3.122100 33 H 6.782822 3.431380 5.015709 4.275469 2.135545 34 H 4.110054 4.777577 5.736062 0.976366 3.217363 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237665 10.603240 6.044147 6.836050 37 H 4.420603 8.729424 11.363489 6.582083 7.289979 38 H 6.768008 10.807973 12.681173 7.988269 8.796400 39 H 7.118212 9.743895 9.749172 5.797411 7.448659 40 H 4.920741 7.362484 7.959613 3.619897 5.597379 41 H 6.556614 4.511258 2.589683 2.246041 3.766724 42 H 8.865274 4.503374 2.593572 5.987102 6.119491 43 H 7.356769 2.554236 4.507039 5.763260 5.446317 44 H 4.151765 2.309876 6.139983 3.358440 2.072981 45 H 3.489192 3.837087 6.765938 2.724384 2.041279 46 H 4.206828 4.649766 5.473889 2.615517 5.169267 47 H 3.464307 4.389197 6.571547 3.936616 5.953736 48 H 4.608592 3.471784 4.877948 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426368 6.416300 0.000000 9 N 9.162943 11.241693 7.628251 0.000000 10 C 1.320702 1.357182 5.717600 9.927952 0.000000 11 C 2.201904 1.320524 5.654944 11.322661 2.084632 12 C 2.428929 3.599160 3.369687 10.039907 3.467600 13 C 3.296758 4.404941 2.968399 10.008632 4.285967 14 C 4.602920 5.889425 2.476519 10.046346 5.720084 15 C 5.731835 6.920458 3.169828 10.357011 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968820 17 C 6.008219 8.025157 2.305286 7.756522 7.324423 18 C 5.221110 7.349930 1.377439 6.859216 6.524980 19 C 8.228271 10.366263 6.483145 1.162239 9.078715 20 C 5.608525 7.846404 2.461030 5.390397 6.827373 21 C 6.522747 8.777606 3.730525 4.829850 7.698386 22 C 7.247500 9.497785 4.874885 3.508083 8.313634 23 C 7.172043 9.376986 5.086127 2.591339 8.142574 24 C 6.347801 8.507691 4.248050 3.509883 7.318968 25 C 5.513722 7.703429 2.867340 4.832066 6.620227 26 C 4.032518 4.368327 4.425232 11.345275 4.659874 27 C 4.408331 4.469456 5.183497 11.515521 4.782688 28 C 5.496013 5.049856 6.532816 12.830092 5.634736 29 C 6.187661 5.515362 7.205976 13.918376 6.311907 30 C 5.926702 5.429377 6.685878 13.787727 6.218837 31 C 4.917774 4.876470 5.360282 12.567065 5.442899 32 H 2.099795 2.149816 6.334948 9.624551 1.081753 33 H 3.230629 2.148021 6.151669 12.269055 3.144841 34 H 3.229008 5.002061 1.921693 8.162674 4.361392 35 H 5.082052 6.130176 3.320910 10.942716 6.139864 36 H 6.876781 8.915200 3.348993 7.712113 8.177483 37 H 6.891965 9.104689 4.071569 5.633662 8.093834 38 H 8.079698 10.312226 5.833897 3.489092 9.114820 39 H 6.608000 8.650387 4.888180 3.492866 7.456562 40 H 5.101107 7.181656 2.519352 5.646940 6.183425 41 H 4.195565 4.527642 4.927262 10.708768 4.579666 42 H 7.135898 6.242020 8.279488 14.920584 7.138382 43 H 6.722913 6.104807 7.446190 14.699345 6.989618 44 H 3.256577 3.959819 4.084379 10.971978 4.115712 45 H 2.511936 4.184315 2.758652 9.215213 3.742740 46 H 5.628506 6.944564 2.986742 9.629658 6.651281 47 H 6.629796 7.911759 3.467920 10.535646 7.733247 48 H 6.080012 6.931679 4.176793 11.319265 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374600 1.552438 0.000000 14 C 4.788021 2.542724 1.564091 0.000000 15 C 5.879773 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204304 4.782152 4.813014 3.912257 4.670203 18 C 6.661863 4.379522 4.266507 3.668016 4.343728 19 C 10.360931 8.962790 8.925032 8.915561 9.256351 20 C 7.374865 5.359821 5.279503 4.930516 5.474338 21 C 8.368740 6.405262 6.525923 6.142995 6.763842 22 C 9.246657 7.484609 7.592211 7.340619 7.878805 23 C 9.242915 7.673304 7.625209 7.538688 7.927440 24 C 8.352189 6.826714 6.592810 6.594151 6.866878 25 C 7.375554 5.627583 5.337018 5.232400 5.557432 26 C 3.298165 2.514032 1.523567 2.534569 2.995633 27 C 3.710393 3.580682 2.532167 3.620004 3.662516 28 C 4.375660 4.720968 3.806714 4.767385 4.656429 29 C 4.688524 5.079994 4.350247 5.121796 5.096047 30 C 4.363245 4.392023 3.848214 4.420223 4.637412 31 C 3.672802 3.108369 2.562050 3.123246 3.615747 32 H 3.129313 4.453988 5.212207 6.623387 7.622729 33 H 1.081194 2.858399 3.576232 4.862503 5.899878 34 H 4.366785 2.653892 1.922022 2.480057 3.073655 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123985 5.740240 5.872315 4.948580 5.669753 37 H 8.615894 6.560177 6.818620 6.309549 7.041512 38 H 10.087237 8.347760 8.555194 8.272380 8.857744 39 H 8.597735 7.282561 6.933637 7.070184 7.209459 40 H 6.820367 5.136491 4.617549 4.606836 4.785554 41 H 3.993789 3.820293 2.723204 3.860303 3.814277 42 H 5.520900 6.127853 5.434079 6.172878 6.060658 43 H 5.014867 5.072945 4.697425 5.095099 5.350759 44 H 2.726357 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176595 2.730012 4.173125 46 H 6.055750 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451888 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752083 10.290043 6.760422 27 C 4.869611 7.232941 6.550393 10.525407 7.367876 28 C 6.123987 8.525267 7.902971 11.860790 8.747643 29 C 6.573553 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959617 12.727804 9.090937 31 C 4.526455 6.850060 6.606926 11.486451 7.762238 32 H 6.751978 7.919936 7.032505 8.868963 7.123455 33 H 5.723515 7.622183 7.212805 11.277791 8.073482 34 H 2.436185 4.184681 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881283 4.631996 2.674342 3.407062 40 H 3.777507 4.032293 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761655 6.903003 42 H 7.638114 10.050433 9.625274 13.927483 10.614803 43 H 6.513102 8.771917 8.661002 13.621292 9.867024 44 H 3.381926 5.137865 5.005714 9.878827 6.125897 45 H 2.550381 3.917350 3.530032 8.124274 4.475611 46 H 2.764064 4.794657 4.184800 8.566122 5.079878 47 H 2.689893 4.481076 4.392492 9.426406 5.577313 48 H 3.434239 5.704170 5.400072 10.234681 6.522220 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033778 9.075262 9.029449 7.920554 6.709401 27 C 8.700376 9.608574 9.363335 8.141103 7.055678 28 C 10.083188 10.991815 10.722636 9.478808 8.417618 29 C 10.843163 11.851454 11.708760 10.519753 9.377256 30 C 10.324451 11.432525 11.452551 10.358159 9.126900 31 C 8.970370 10.102099 10.183130 9.140829 7.877978 32 H 7.902010 8.349426 8.074907 7.306867 6.800023 33 H 9.095441 10.057641 10.110042 9.201423 8.145116 34 H 5.110578 6.003483 5.847817 4.729488 3.537604 35 H 6.800735 8.070154 8.398355 7.541223 6.166399 36 H 2.928705 4.249049 5.271935 5.285649 4.289517 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253188 9.046736 8.670192 7.395966 6.411847 42 H 11.920652 12.917989 12.746563 11.537074 10.416428 43 H 11.053951 12.214242 12.317444 11.269090 10.005224 44 H 7.092579 8.250094 8.560375 7.781442 6.545140 45 H 5.418984 6.519388 6.815964 6.094617 4.903521 46 H 6.435286 7.421493 7.300182 6.144104 4.914717 47 H 6.773056 7.928162 8.083018 7.119447 5.808723 48 H 7.826867 8.928786 8.928317 7.816190 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395915 2.380306 2.723563 2.395385 1.384899 32 H 5.632357 5.619138 6.445083 7.211823 7.222885 33 H 3.133945 3.638438 4.047233 4.051554 3.593586 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038209 4.995287 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023516 9.207202 37 H 8.337196 9.144820 10.514361 11.160481 10.517374 38 H 10.054507 10.633255 12.018604 12.848775 12.383764 39 H 8.143522 8.179313 9.463112 10.596741 10.577005 40 H 5.888131 6.118057 7.457743 8.466628 8.308281 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736128 3.983711 4.921160 4.976795 4.043478 45 H 3.459559 4.486997 5.711448 6.133493 5.428809 46 H 3.321163 3.652279 4.735099 5.441107 5.223924 47 H 4.005068 4.724222 5.637667 5.959450 5.405800 48 H 2.663181 3.187433 3.925588 4.235474 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483081 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432177 4.992603 4.943478 0.000000 35 H 2.826886 7.117660 4.779481 3.483022 0.000000 36 H 7.847485 8.722832 8.547666 5.226739 5.203740 37 H 9.140233 8.363626 9.278236 5.640303 6.814243 38 H 11.037458 9.107765 10.902357 7.027938 8.939603 39 H 9.436730 7.355968 9.471080 5.015980 8.079451 40 H 7.118471 6.432073 7.550283 2.749094 5.623586 41 H 3.368667 5.273170 4.193603 3.168536 4.519165 42 H 3.389583 7.994754 4.818575 6.929466 6.058259 43 H 2.135477 8.013874 4.107962 6.553553 4.569803 44 H 2.800647 5.152354 2.688986 3.638212 2.564082 45 H 4.101928 4.590907 3.792127 2.551069 3.022428 46 H 4.247331 7.394410 6.229624 2.649469 3.061933 47 H 4.426932 8.580167 6.823551 3.884171 2.514479 48 H 3.065671 7.872800 5.720519 3.745643 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306852 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761552 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808578 10.093142 7.332173 5.429175 42 H 11.086561 12.243694 13.920557 11.572735 9.485715 43 H 9.717751 11.163473 13.134145 11.540346 9.228534 44 H 6.028962 7.106473 9.059766 8.294957 6.099173 45 H 4.822907 5.523277 7.340186 6.664968 4.587903 46 H 5.806159 6.871088 8.446834 6.371393 4.035796 47 H 5.371782 6.958756 8.857335 7.538848 5.152528 48 H 6.700823 8.106799 9.918423 8.081792 5.696709 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976520 4.522267 0.000000 45 H 4.562972 7.192363 6.079099 1.773114 0.000000 46 H 3.491172 6.396890 6.059440 4.762528 4.399947 47 H 4.892508 6.874094 5.986096 4.910843 4.820451 48 H 3.549989 5.132955 4.547082 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916948613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000025 0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2415 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2979 2756. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000115 -0.000000269 -0.000000411 2 9 0.000000233 0.000000376 0.000000255 3 9 0.000000437 0.000001048 0.000000274 4 8 0.000000032 0.000000126 0.000000187 5 7 0.000000062 0.000000069 0.000000540 6 7 -0.000000218 0.000000071 0.000000478 7 7 0.000000004 0.000000357 0.000000901 8 7 -0.000000197 -0.000000175 -0.000000306 9 7 -0.000000391 -0.000001078 -0.000000538 10 6 -0.000000046 -0.000000114 0.000000873 11 6 -0.000000211 0.000000148 0.000000823 12 6 -0.000000008 0.000000070 0.000000305 13 6 0.000000042 0.000000237 0.000000040 14 6 0.000000093 0.000000257 -0.000000122 15 6 0.000000213 0.000000306 -0.000000376 16 6 0.000000151 -0.000000238 -0.000000239 17 6 -0.000000187 -0.000000613 -0.000000385 18 6 -0.000000014 -0.000000416 -0.000000458 19 6 -0.000000233 -0.000001047 -0.000000402 20 6 -0.000000195 -0.000000590 -0.000000357 21 6 -0.000000295 -0.000000854 -0.000000462 22 6 -0.000000368 -0.000000950 -0.000000432 23 6 -0.000000338 -0.000000813 -0.000000495 24 6 -0.000000195 -0.000000598 -0.000000505 25 6 -0.000000151 -0.000000465 -0.000000410 26 6 0.000000134 0.000000529 0.000000129 27 6 0.000000175 0.000000677 0.000000259 28 6 0.000000335 0.000000876 0.000000358 29 6 0.000000350 0.000001013 0.000000310 30 6 0.000000283 0.000000812 0.000000369 31 6 0.000000218 0.000000509 0.000000385 32 1 -0.000000100 -0.000000003 0.000000890 33 1 0.000000049 0.000000389 0.000000777 34 1 0.000000092 0.000000078 -0.000000152 35 1 0.000000080 0.000000167 -0.000000133 36 1 -0.000000240 -0.000000725 -0.000000447 37 1 -0.000000322 -0.000000931 -0.000000420 38 1 -0.000000403 -0.000001165 -0.000000465 39 1 -0.000000132 -0.000000513 -0.000000426 40 1 -0.000000072 -0.000000274 -0.000000349 41 1 0.000000214 0.000000610 0.000000125 42 1 0.000000430 0.000001182 0.000000406 43 1 0.000000297 0.000000882 0.000000388 44 1 -0.000000022 0.000000077 0.000000349 45 1 -0.000000096 -0.000000121 0.000000192 46 1 0.000000167 0.000000320 -0.000000436 47 1 0.000000193 0.000000258 -0.000000564 48 1 0.000000265 0.000000509 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001182 RMS 0.000000453 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 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= 2.91D-11 DEPred=-6.31D-12 R=-4.61D+00 Trust test=-4.61D+00 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.30581357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 -0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 -0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 -0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 -0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 -0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57247 0.00000 0.00000 0.00001 0.00001 -1.57246 D15 2.56492 0.00000 0.00000 0.00001 0.00001 2.56493 D16 0.52384 0.00000 0.00000 0.00001 0.00001 0.52385 D17 1.52623 0.00000 0.00000 0.00001 0.00001 1.52624 D18 -0.61957 0.00000 0.00000 0.00001 0.00001 -0.61956 D19 -2.66064 0.00000 0.00000 0.00001 0.00001 -2.66063 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 0.00000 0.00000 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0.00000 3.14116 D85 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.752969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.974684 6.690757 2 9 0 -2.005711 10.809889 2.800689 3 9 0 2.376881 9.376349 -0.045207 4 8 0 1.082204 8.429152 4.468244 5 7 0 1.113724 11.197461 5.094420 6 7 0 2.110731 10.925695 5.960572 7 7 0 2.709669 12.600569 4.564313 8 7 0 -0.487485 7.381424 6.489828 9 7 0 3.762026 4.214175 11.976212 10 6 0 3.041271 11.791809 5.602528 11 6 0 1.488457 12.192839 4.270750 12 6 0 -0.111224 10.433390 5.111897 13 6 0 -0.056026 9.193825 4.178892 14 6 0 -1.351086 8.339116 4.375552 15 6 0 -1.359637 7.114138 3.454085 16 6 0 -1.472872 7.892047 5.805469 17 6 0 -2.183146 7.278336 8.048177 18 6 0 -0.863339 7.033936 7.768625 19 6 0 2.979137 4.695378 11.264644 20 6 0 0.124099 6.441114 8.680365 21 6 0 -0.114184 6.366110 10.060064 22 6 0 0.815961 5.792555 10.910350 23 6 0 2.015209 5.286095 10.390445 24 6 0 2.268729 5.363307 9.014989 25 6 0 1.329037 5.936195 8.173046 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179771 9.297356 1.971189 28 6 0 1.290968 9.730396 0.659123 29 6 0 0.322972 10.513909 0.051135 30 6 0 -0.795759 10.871929 0.795771 31 6 0 -0.904813 10.438427 2.106545 32 1 0 3.992244 11.844981 6.115377 33 1 0 0.847740 12.585389 3.493340 34 1 0 0.913500 7.994711 5.326200 35 1 0 -2.211899 8.970711 4.138444 36 1 0 -2.733202 7.070670 8.954771 37 1 0 -1.027585 6.775016 10.479590 38 1 0 0.624878 5.741284 11.976806 39 1 0 3.197434 4.972023 8.613621 40 1 0 1.520207 5.990301 7.107171 41 1 0 1.956273 8.687226 2.415414 42 1 0 0.444782 10.833881 -0.977523 43 1 0 -1.585662 11.482760 0.372742 44 1 0 -0.939445 11.086306 4.831001 45 1 0 -0.257529 10.108583 6.143626 46 1 0 -0.475115 6.499507 3.636284 47 1 0 -2.250843 6.507577 3.634402 48 1 0 -1.360415 7.421572 2.405468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436663 3.891310 5.597122 2.838418 0.000000 6 N 5.915080 5.190700 6.208114 3.085067 1.348369 7 N 7.622597 5.343381 5.635070 4.478682 2.190152 8 N 2.553890 5.260146 7.408846 2.765585 4.367284 9 N 9.343900 12.687019 13.156032 9.017597 10.155729 10 C 7.197947 5.855468 6.178411 4.053641 2.080111 11 C 6.593031 4.035200 5.229665 3.790697 1.345227 12 C 4.083233 3.012062 5.822690 2.419819 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875091 2.436718 3.842160 15 C 3.713294 3.808269 5.596804 2.953027 5.047944 16 C 1.735558 4.222135 7.159201 2.933439 4.256974 17 C 1.713547 6.327676 9.523569 4.980242 5.912155 18 C 2.541054 6.343755 8.777352 4.077289 5.328705 19 C 8.184603 11.570415 12.255077 7.983137 9.155791 20 C 3.980310 7.628426 9.477670 4.755231 6.038310 21 C 4.696554 8.719150 10.834364 6.079140 7.036144 22 C 6.070422 9.944953 11.632037 6.965864 7.945232 23 C 6.760362 10.211978 11.214447 6.769179 7.987791 24 C 6.292555 9.303420 9.909760 5.610717 7.123359 25 C 4.977691 7.983461 8.970636 4.472283 6.099607 26 C 5.258509 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341879 4.030660 4.674992 29 C 7.831495 3.615303 2.349865 4.943025 5.150462 30 C 6.916895 2.342547 3.606890 4.793846 4.714921 31 C 5.596668 1.353438 4.065411 3.682803 3.684836 32 H 7.980656 6.930659 6.830543 4.780090 3.122100 33 H 6.782821 3.431378 5.015727 4.275478 2.135545 34 H 4.110056 4.777575 5.736063 0.976365 3.217362 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237661 10.603241 6.044148 6.836048 37 H 4.420603 8.729401 11.363479 6.582071 7.289943 38 H 6.768008 10.807954 12.681167 7.988259 8.796366 39 H 7.118212 9.743900 9.749190 5.797422 7.448671 40 H 4.920739 7.362494 7.959631 3.619914 5.597402 41 H 6.556614 4.511258 2.589683 2.246043 3.766728 42 H 8.865272 4.503374 2.593573 5.987103 6.119491 43 H 7.356766 2.554236 4.507039 5.763260 5.446313 44 H 4.151767 2.309870 6.139981 3.358440 2.072980 45 H 3.489194 3.837082 6.765939 2.724385 2.041279 46 H 4.206826 4.649767 5.473890 2.615517 5.169268 47 H 3.464305 4.389197 6.571545 3.936616 5.953736 48 H 4.608591 3.471786 4.877945 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426364 6.416298 0.000000 9 N 9.162925 11.241677 7.628251 0.000000 10 C 1.320702 1.357182 5.717597 9.927933 0.000000 11 C 2.201903 1.320524 5.654942 11.322647 2.084633 12 C 2.428929 3.599160 3.369683 10.039896 3.467600 13 C 3.296755 4.404943 2.968397 10.008628 4.285967 14 C 4.602918 5.889426 2.476519 10.046346 5.720083 15 C 5.731832 6.920461 3.169831 10.357019 6.772326 16 C 4.697796 6.419058 1.303868 8.888699 5.968820 17 C 6.008220 8.025155 2.305287 7.756521 7.324423 18 C 5.221106 7.349926 1.377438 6.859215 6.524976 19 C 8.228254 10.366248 6.483145 1.162239 9.078697 20 C 5.608516 7.846397 2.461030 5.390397 6.827364 21 C 6.522721 8.777579 3.730523 4.829850 7.698358 22 C 7.247473 9.497756 4.874884 3.508083 8.313605 23 C 7.172028 9.376973 5.086127 2.591339 8.142558 24 C 6.347802 8.507697 4.248052 3.509883 7.318972 25 C 5.513728 7.703439 2.867343 4.832066 6.620235 26 C 4.032514 4.368330 4.425231 11.345273 4.659872 27 C 4.408328 4.469463 5.183497 11.515522 4.782688 28 C 5.496009 5.049863 6.532816 12.830094 5.634735 29 C 6.187657 5.515365 7.205976 13.918377 6.311905 30 C 5.926697 5.429377 6.685877 13.787725 6.218834 31 C 4.917769 4.876470 5.360280 12.567061 5.442896 32 H 2.099795 2.149816 6.334945 9.624530 1.081753 33 H 3.230629 2.148021 6.151669 12.269043 3.144841 34 H 3.229003 5.002063 1.921694 8.162672 4.361390 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876783 8.915198 3.348994 7.712111 8.177483 37 H 6.891929 9.104649 4.071564 5.633663 8.093795 38 H 8.079662 10.312186 5.833895 3.489092 9.114780 39 H 6.608011 8.650406 4.888183 3.492866 7.456578 40 H 5.101130 7.181684 2.519357 5.646940 6.183452 41 H 4.195563 4.527652 4.927263 10.708771 4.579667 42 H 7.135894 6.242023 8.279488 14.920585 7.138380 43 H 6.722908 6.104805 7.446187 14.699341 6.989613 44 H 3.256578 3.959817 4.084376 10.971966 4.115712 45 H 2.511938 4.184314 2.758648 9.215201 3.742742 46 H 5.628504 6.944570 2.986745 9.629668 6.651281 47 H 6.629794 7.911761 3.467925 10.535658 7.733246 48 H 6.080008 6.931682 4.176795 11.319273 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879778 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204302 4.782151 4.813014 3.912257 4.670204 18 C 6.661859 4.379517 4.266505 3.668016 4.343731 19 C 10.360918 8.962779 8.925028 8.915562 9.256359 20 C 7.374857 5.359814 5.279500 4.930517 5.474343 21 C 8.368715 6.405242 6.525913 6.142992 6.763849 22 C 9.246631 7.484590 7.592202 7.340617 7.878813 23 C 9.242903 7.673293 7.625206 7.538688 7.927447 24 C 8.352194 6.826715 6.592813 6.594154 6.866884 25 C 7.375563 5.627588 5.337023 5.232403 5.557437 26 C 3.298170 2.514032 1.523566 2.534569 2.995633 27 C 3.710403 3.580683 2.532167 3.620003 3.662515 28 C 4.375669 4.720967 3.806714 4.767384 4.656428 29 C 4.688530 5.079992 4.350247 5.121795 5.096047 30 C 4.363247 4.392020 3.848213 4.420222 4.637412 31 C 3.672803 3.108367 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212206 6.623386 7.622727 33 H 1.081194 2.858399 3.576239 4.862507 5.899885 34 H 4.366788 2.653891 1.922023 2.480059 3.073658 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123982 5.740239 5.872315 4.948580 5.669754 37 H 8.615855 6.560148 6.818603 6.309543 7.041518 38 H 10.087201 8.347735 8.555181 8.272377 8.857753 39 H 8.597751 7.282570 6.933646 7.070190 7.209464 40 H 6.820394 5.136509 4.617564 4.606842 4.785556 41 H 3.993801 3.820294 2.723205 3.860303 3.814276 42 H 5.520905 6.127852 5.434079 6.172877 6.060658 43 H 5.014867 5.072942 4.697424 5.095097 5.350760 44 H 2.726353 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055757 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860785 6.241046 5.752081 10.290041 6.760420 27 C 4.869611 7.232942 6.550393 10.525409 7.367877 28 C 6.123986 8.525267 7.902971 11.860792 8.747644 29 C 6.573552 8.983443 8.548521 12.909427 9.544151 30 C 5.868156 8.211951 7.959614 12.727801 9.090934 31 C 4.526453 6.850058 6.606923 11.486447 7.762234 32 H 6.751979 7.919937 7.032501 8.868944 7.123446 33 H 5.723517 7.622180 7.212801 11.277779 8.073475 34 H 2.436187 4.184683 3.169493 7.100533 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826328 2.738690 2.728249 4.582034 2.162193 38 H 6.863798 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592373 2.151113 41 H 4.887107 7.130763 6.272197 9.761658 6.903006 42 H 7.638113 10.050431 9.625273 13.927485 10.614803 43 H 6.513100 8.771914 8.660998 13.621288 9.867020 44 H 3.381926 5.137864 5.005710 9.878816 6.125890 45 H 2.550381 3.917348 3.530027 8.124262 4.475602 46 H 2.764064 4.794658 4.184803 8.566132 5.079884 47 H 2.689894 4.481078 4.392497 9.426418 5.577321 48 H 3.434239 5.704171 5.400075 10.234688 6.522224 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033769 9.075254 9.029447 7.920559 6.709407 27 C 8.700369 9.608569 9.363336 8.141111 7.055687 28 C 10.083182 10.991810 10.722638 9.478817 8.417627 29 C 10.843155 11.851447 11.708760 10.519760 9.377264 30 C 10.324440 11.432515 11.452548 10.358163 9.126906 31 C 8.970358 10.102088 10.183126 9.140832 7.877982 32 H 7.901983 8.349396 8.074891 7.306870 6.800031 33 H 9.095416 10.057617 10.110032 9.201429 8.145126 34 H 5.110572 6.003477 5.847815 4.729492 3.537610 35 H 6.800730 8.070150 8.398354 7.541225 6.166402 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253184 9.046733 8.670195 7.395975 6.411858 42 H 11.920644 12.917983 12.746563 11.537082 10.416436 43 H 11.053939 12.214231 12.317440 11.269094 10.005229 44 H 7.092559 8.250075 8.560364 7.781443 6.545144 45 H 5.418961 6.519367 6.815952 6.094617 4.903525 46 H 6.435295 7.421503 7.300190 6.144111 4.914722 47 H 6.773069 7.928176 8.083029 7.119453 5.808727 48 H 7.826873 8.928792 8.928324 7.816195 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632354 5.619136 6.445081 7.211819 7.222881 33 H 3.133956 3.638454 4.047249 4.051566 3.593593 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207200 37 H 8.337180 9.144808 10.514348 11.160466 10.517356 38 H 10.054495 10.633246 12.018595 12.848764 12.383750 39 H 8.143533 8.179327 9.463127 10.596755 10.577016 40 H 5.888146 6.118073 7.457760 8.466643 8.308295 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921158 4.976792 4.043474 45 H 3.459559 4.486998 5.711448 6.133492 5.428806 46 H 3.321165 3.652280 4.735100 5.441109 5.223926 47 H 4.005067 4.724221 5.637665 5.959449 5.405799 48 H 2.663180 3.187431 3.925585 4.235473 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483077 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432176 4.992599 4.943484 0.000000 35 H 2.826885 7.117659 4.779482 3.483024 0.000000 36 H 7.847483 8.722834 8.547661 5.226740 5.203741 37 H 9.140215 8.363586 9.278199 5.640292 6.814235 38 H 11.037443 9.107723 10.902323 7.027929 8.939597 39 H 9.436739 7.355984 9.471098 5.015988 8.079455 40 H 7.118483 6.432099 7.550310 2.749111 5.623592 41 H 3.368667 5.273170 4.193619 3.168537 4.519165 42 H 3.389583 7.994751 4.818586 6.929467 6.058257 43 H 2.135477 8.013869 4.107964 6.553553 4.569801 44 H 2.800643 5.152355 2.688981 3.638212 2.564082 45 H 4.101925 4.590909 3.792124 2.551069 3.022427 46 H 4.247333 7.394409 6.229634 2.649472 3.061933 47 H 4.426932 8.580166 6.823556 3.884175 2.514479 48 H 3.065672 7.872797 5.720527 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306862 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761545 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808569 10.093136 7.332189 5.429193 42 H 11.086560 12.243679 13.920546 11.572749 9.485730 43 H 9.717748 11.163453 13.134129 11.540356 9.228546 44 H 6.028962 7.106443 9.059739 8.294965 6.099188 45 H 4.822905 5.523245 7.340159 6.664976 4.587920 46 H 5.806160 6.871096 8.446845 6.371398 4.035797 47 H 5.371785 6.958770 8.857352 7.538852 5.152526 48 H 6.700824 8.106803 9.918430 8.081798 5.696712 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976517 4.522262 0.000000 45 H 4.562974 7.192361 6.079096 1.773114 0.000000 46 H 3.491172 6.396892 6.059442 4.762528 4.399948 47 H 4.892507 6.874093 5.986095 4.910842 4.820451 48 H 3.549986 5.132954 4.547083 4.414827 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9919169036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000024 -0.000000 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1102 308. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2208 1157. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000032 -0.000000366 -0.000000296 2 9 0.000000071 0.000000452 0.000000205 3 9 0.000000353 0.000001073 0.000000342 4 8 0.000000111 0.000000280 -0.000000100 5 7 -0.000000143 0.000000107 0.000000555 6 7 -0.000000006 -0.000000149 0.000000657 7 7 -0.000000090 0.000000122 0.000000937 8 7 0.000000080 -0.000000235 -0.000000250 9 7 -0.000000373 -0.000001094 -0.000000523 10 6 -0.000000164 0.000000199 0.000000735 11 6 0.000000176 0.000000342 0.000000699 12 6 -0.000000049 0.000000033 0.000000329 13 6 0.000000114 0.000000202 0.000000139 14 6 0.000000085 0.000000042 -0.000000194 15 6 0.000000178 0.000000323 -0.000000396 16 6 -0.000000141 0.000000016 -0.000000267 17 6 -0.000000151 -0.000000481 -0.000000423 18 6 -0.000000243 -0.000000484 -0.000000294 19 6 -0.000000371 -0.000000959 -0.000000531 20 6 -0.000000188 -0.000000597 -0.000000423 21 6 -0.000000284 -0.000000845 -0.000000401 22 6 -0.000000331 -0.000000995 -0.000000476 23 6 -0.000000268 -0.000000864 -0.000000452 24 6 -0.000000162 -0.000000588 -0.000000383 25 6 -0.000000124 -0.000000464 -0.000000388 26 6 0.000000228 0.000000453 0.000000223 27 6 0.000000299 0.000000647 0.000000159 28 6 0.000000322 0.000000929 0.000000234 29 6 0.000000356 0.000000960 0.000000413 30 6 0.000000312 0.000000816 0.000000311 31 6 0.000000159 0.000000649 0.000000154 32 1 -0.000000185 -0.000000029 0.000000874 33 1 0.000000024 0.000000357 0.000000783 34 1 -0.000000039 0.000000005 0.000000046 35 1 0.000000094 0.000000167 -0.000000089 36 1 -0.000000211 -0.000000722 -0.000000548 37 1 -0.000000336 -0.000000970 -0.000000423 38 1 -0.000000425 -0.000001189 -0.000000497 39 1 -0.000000139 -0.000000487 -0.000000433 40 1 -0.000000040 -0.000000265 -0.000000391 41 1 0.000000240 0.000000589 0.000000181 42 1 0.000000420 0.000001169 0.000000454 43 1 0.000000311 0.000000865 0.000000393 44 1 -0.000000021 0.000000076 0.000000393 45 1 -0.000000096 -0.000000159 0.000000290 46 1 0.000000217 0.000000302 -0.000000427 47 1 0.000000198 0.000000262 -0.000000564 48 1 0.000000262 0.000000507 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001189 RMS 0.000000452 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 0.000000036 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -5.23D-11 DEPred=-5.75D-12 R= 9.09D+00 Trust test= 9.09D+00 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.54894069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 -0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.340402D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974695 6.690764 2 9 0 -2.005713 10.809887 2.800682 3 9 0 2.376884 9.376344 -0.045203 4 8 0 1.082203 8.429158 4.468247 5 7 0 1.113723 11.197466 5.094416 6 7 0 2.110728 10.925707 5.960572 7 7 0 2.709670 12.600570 4.564303 8 7 0 -0.487484 7.381428 6.489832 9 7 0 3.762024 4.214159 11.976205 10 6 0 3.041269 11.791817 5.602524 11 6 0 1.488458 12.192839 4.270739 12 6 0 -0.111225 10.433395 5.111895 13 6 0 -0.056027 9.193829 4.178894 14 6 0 -1.351086 8.339119 4.375556 15 6 0 -1.359636 7.114139 3.454092 16 6 0 -1.472871 7.892054 5.805474 17 6 0 -2.183145 7.278346 8.048183 18 6 0 -0.863338 7.033940 7.768630 19 6 0 2.979136 4.695365 11.264639 20 6 0 0.124099 6.441115 8.680367 21 6 0 -0.114189 6.366094 10.060064 22 6 0 0.815955 5.792534 10.910348 23 6 0 2.015208 5.286087 10.390443 24 6 0 2.268734 5.363315 9.014988 25 6 0 1.329042 5.936208 8.173048 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179772 9.297356 1.971191 28 6 0 1.290969 9.730391 0.659124 29 6 0 0.322974 10.513902 0.051132 30 6 0 -0.795759 10.871923 0.795767 31 6 0 -0.904814 10.438425 2.106542 32 1 0 3.992241 11.844993 6.115374 33 1 0 0.847744 12.585383 3.493325 34 1 0 0.913498 7.994716 5.326203 35 1 0 -2.211899 8.970713 4.138447 36 1 0 -2.733200 7.070681 8.954777 37 1 0 -1.027595 6.774989 10.479591 38 1 0 0.624867 5.741250 11.976802 39 1 0 3.197443 4.972041 8.613621 40 1 0 1.520217 5.990326 7.107174 41 1 0 1.956274 8.687228 2.415419 42 1 0 0.444784 10.833870 -0.977527 43 1 0 -1.585662 11.482751 0.372734 44 1 0 -0.939446 11.086310 4.830999 45 1 0 -0.257529 10.108591 6.143625 46 1 0 -0.475113 6.499510 3.636291 47 1 0 -2.250842 6.507578 3.634411 48 1 0 -1.360416 7.421570 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240740 4.790052 0.000000 5 N 5.436661 3.891313 5.597120 2.838418 0.000000 6 N 5.915077 5.190704 6.208116 3.085070 1.348369 7 N 7.622595 5.343384 5.635062 4.478678 2.190152 8 N 2.553890 5.260150 7.408845 2.765585 4.367287 9 N 9.343900 12.687027 13.156027 9.017599 10.155742 10 C 7.197944 5.855471 6.178410 4.053641 2.080111 11 C 6.593030 4.035203 5.229656 3.790692 1.345227 12 C 4.083231 3.012066 5.822689 2.419819 1.443817 13 C 4.030934 2.883121 4.878049 1.401433 2.494205 14 C 2.844725 3.002242 5.875092 2.436718 3.842160 15 C 3.713296 3.808269 5.596805 2.953027 5.047944 16 C 1.735557 4.222137 7.159201 2.933438 4.256974 17 C 1.713547 6.327679 9.523569 4.980241 5.912156 18 C 2.541054 6.343760 8.777351 4.077289 5.328709 19 C 8.184604 11.570422 12.255073 7.983139 9.155804 20 C 3.980310 7.628431 9.477668 4.755232 6.038318 21 C 4.696555 8.719162 10.834366 6.079145 7.036163 22 C 6.070422 9.944965 11.632038 6.965870 7.945252 23 C 6.760362 10.211985 11.214443 6.769180 7.987802 24 C 6.292555 9.303421 9.909751 5.610713 7.123360 25 C 4.977691 7.983461 8.970628 4.472278 6.099605 26 C 5.258510 2.373360 3.623314 2.355569 3.015537 27 C 6.417900 3.622586 2.346308 2.645482 3.656408 28 C 7.587000 4.076726 1.341878 4.030659 4.674991 29 C 7.831497 3.615303 2.349865 4.943025 5.150462 30 C 6.916897 2.342547 3.606890 4.793846 4.714922 31 C 5.596670 1.353438 4.065411 3.682804 3.684838 32 H 7.980653 6.930663 6.830543 4.780092 3.122100 33 H 6.782821 3.431379 5.015714 4.275472 2.135545 34 H 4.110054 4.777577 5.736062 0.976366 3.217363 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448669 7.237664 10.603240 6.044147 6.836049 37 H 4.420604 8.729419 11.363486 6.582080 7.289970 38 H 6.768008 10.807970 12.681171 7.988266 8.796392 39 H 7.118212 9.743897 9.749176 5.797415 7.448665 40 H 4.920740 7.362488 7.959617 3.619902 5.597387 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865274 4.503374 2.593572 5.987103 6.119491 43 H 7.356768 2.554236 4.507039 5.763260 5.446316 44 H 4.151764 2.309875 6.139982 3.358440 2.072981 45 H 3.489192 3.837087 6.765938 2.724384 2.041279 46 H 4.206828 4.649767 5.473890 2.615517 5.169268 47 H 3.464307 4.389198 6.571547 3.936616 5.953736 48 H 4.608592 3.471785 4.877948 3.352112 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426368 6.416300 0.000000 9 N 9.162941 11.241692 7.628251 0.000000 10 C 1.320702 1.357182 5.717600 9.927951 0.000000 11 C 2.201903 1.320524 5.654944 11.322661 2.084632 12 C 2.428929 3.599160 3.369686 10.039906 3.467600 13 C 3.296757 4.404941 2.968398 10.008631 4.285967 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731834 6.920459 3.169828 10.357012 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968820 17 C 6.008220 8.025156 2.305287 7.756522 7.324423 18 C 5.221110 7.349930 1.377438 6.859216 6.524980 19 C 8.228269 10.366262 6.483145 1.162239 9.078714 20 C 5.608524 7.846404 2.461030 5.390397 6.827373 21 C 6.522742 8.777601 3.730524 4.829850 7.698380 22 C 7.247495 9.497779 4.874885 3.508083 8.313629 23 C 7.172042 9.376985 5.086127 2.591339 8.142573 24 C 6.347804 8.507696 4.248051 3.509883 7.318973 25 C 5.513726 7.703434 2.867341 4.832066 6.620232 26 C 4.032516 4.368327 4.425232 11.345275 4.659873 27 C 4.408330 4.469457 5.183497 11.515521 4.782687 28 C 5.496011 5.049857 6.532816 12.830092 5.634735 29 C 6.187659 5.515361 7.205976 13.918376 6.311906 30 C 5.926701 5.429376 6.685878 13.787727 6.218836 31 C 4.917773 4.876470 5.360282 12.567065 5.442898 32 H 2.099795 2.149816 6.334948 9.624550 1.081753 33 H 3.230629 2.148021 6.151670 12.269054 3.144841 34 H 3.229008 5.002062 1.921693 8.162674 4.361392 35 H 5.082052 6.130176 3.320910 10.942716 6.139864 36 H 6.876782 8.915200 3.348993 7.712113 8.177483 37 H 6.891956 9.104679 4.071567 5.633663 8.093825 38 H 8.079691 10.312218 5.833896 3.489092 9.114811 39 H 6.608006 8.650396 4.888181 3.492866 7.456570 40 H 5.101116 7.181666 2.519353 5.646940 6.183436 41 H 4.195564 4.527644 4.927262 10.708768 4.579665 42 H 7.135896 6.242019 8.279488 14.920584 7.138380 43 H 6.722912 6.104806 7.446189 14.699345 6.989616 44 H 3.256577 3.959818 4.084378 10.971976 4.115712 45 H 2.511937 4.184315 2.758651 9.215212 3.742741 46 H 5.628506 6.944566 2.986742 9.629659 6.651281 47 H 6.629795 7.911759 3.467921 10.535647 7.733247 48 H 6.080012 6.931680 4.176794 11.319266 6.978182 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788021 2.542724 1.564091 0.000000 15 C 5.879775 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204304 4.782152 4.813014 3.912257 4.670203 18 C 6.661863 4.379521 4.266506 3.668016 4.343728 19 C 10.360930 8.962789 8.925031 8.915561 9.256352 20 C 7.374864 5.359820 5.279502 4.930516 5.474338 21 C 8.368735 6.405258 6.525920 6.142994 6.763843 22 C 9.246652 7.484605 7.592209 7.340618 7.878806 23 C 9.242914 7.673302 7.625209 7.538688 7.927441 24 C 8.352193 6.826716 6.592811 6.594152 6.866879 25 C 7.375558 5.627585 5.337020 5.232400 5.557432 26 C 3.298166 2.514032 1.523567 2.534569 2.995633 27 C 3.710395 3.580682 2.532167 3.620004 3.662517 28 C 4.375661 4.720968 3.806714 4.767385 4.656429 29 C 4.688525 5.079994 4.350247 5.121796 5.096048 30 C 4.363245 4.392023 3.848214 4.420223 4.637412 31 C 3.672802 3.108369 2.562050 3.123246 3.615748 32 H 3.129313 4.453988 5.212207 6.623387 7.622729 33 H 1.081194 2.858399 3.576234 4.862504 5.899880 34 H 4.366786 2.653892 1.922022 2.480057 3.073655 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123984 5.740239 5.872315 4.948580 5.669753 37 H 8.615884 6.560170 6.818616 6.309548 7.041513 38 H 10.087229 8.347754 8.555191 8.272379 8.857746 39 H 8.597742 7.282565 6.933640 7.070186 7.209458 40 H 6.820377 5.136497 4.617554 4.606837 4.785553 41 H 3.993792 3.820293 2.723204 3.860303 3.814277 42 H 5.520901 6.127853 5.434079 6.172878 6.060658 43 H 5.014867 5.072945 4.697425 5.095099 5.350760 44 H 2.726356 1.091399 2.187957 2.814948 4.224995 45 H 3.301554 1.091499 2.176595 2.730012 4.173125 46 H 6.055752 4.217260 2.780181 2.167488 1.092404 47 H 6.834433 4.708818 3.511356 2.171037 1.093014 48 H 5.861766 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290043 6.760422 27 C 4.869611 7.232941 6.550393 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860790 8.747643 29 C 6.573553 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959616 12.727804 9.090936 31 C 4.526455 6.850060 6.606926 11.486451 7.762237 32 H 6.751979 7.919937 7.032505 8.868962 7.123455 33 H 5.723515 7.622182 7.212805 11.277790 8.073481 34 H 2.436185 4.184681 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761655 6.903004 42 H 7.638114 10.050432 9.625274 13.927484 10.614803 43 H 6.513102 8.771917 8.661001 13.621292 9.867023 44 H 3.381925 5.137864 5.005713 9.878825 6.125896 45 H 2.550381 3.917349 3.530031 8.124272 4.475610 46 H 2.764064 4.794658 4.184800 8.566123 5.079878 47 H 2.689893 4.481077 4.392492 9.426408 5.577314 48 H 3.434239 5.704170 5.400072 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033776 9.075260 9.029449 7.920555 6.709403 27 C 8.700374 9.608573 9.363335 8.141105 7.055680 28 C 10.083186 10.991813 10.722636 9.478810 8.417620 29 C 10.843161 11.851452 11.708760 10.519755 9.377258 30 C 10.324449 11.432523 11.452551 10.358160 9.126902 31 C 8.970367 10.102096 10.183130 9.140830 7.877980 32 H 7.902005 8.349421 8.074906 7.306872 6.800029 33 H 9.095435 10.057636 10.110041 9.201426 8.145121 34 H 5.110576 6.003482 5.847817 4.729489 3.537606 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253186 9.046734 8.670193 7.395968 6.411850 42 H 11.920650 12.917988 12.746563 11.537076 10.416430 43 H 11.053949 12.214240 12.317444 11.269092 10.005226 44 H 7.092575 8.250090 8.560373 7.781443 6.545142 45 H 5.418978 6.519384 6.815962 6.094618 4.903524 46 H 6.435287 7.421494 7.300182 6.144104 4.914717 47 H 6.773059 7.928165 8.083019 7.119446 5.808722 48 H 7.826868 8.928787 8.928318 7.816190 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632356 5.619136 6.445081 7.211821 7.222883 33 H 3.133948 3.638442 4.047236 4.051557 3.593588 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023516 9.207202 37 H 8.337192 9.144817 10.514357 11.160477 10.517370 38 H 10.054504 10.633253 12.018601 12.848772 12.383761 39 H 8.143526 8.179316 9.463116 10.596745 10.577009 40 H 5.888136 6.118061 7.457747 8.466632 8.308285 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976795 4.043478 45 H 3.459559 4.486997 5.711448 6.133493 5.428808 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005068 4.724222 5.637667 5.959450 5.405800 48 H 2.663181 3.187433 3.925588 4.235474 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483079 0.000000 33 H 3.099041 4.160671 0.000000 34 H 4.432177 4.992602 4.943480 0.000000 35 H 2.826886 7.117660 4.779481 3.483022 0.000000 36 H 7.847485 8.722834 8.547664 5.226739 5.203741 37 H 9.140229 8.363616 9.278227 5.640300 6.814241 38 H 11.037455 9.107756 10.902349 7.027936 8.939602 39 H 9.436733 7.355977 9.471087 5.015983 8.079452 40 H 7.118475 6.432083 7.550292 2.749099 5.623588 41 H 3.368667 5.273169 4.193607 3.168536 4.519165 42 H 3.389583 7.994752 4.818577 6.929466 6.058259 43 H 2.135477 8.013872 4.107962 6.553553 4.569803 44 H 2.800647 5.152354 2.688985 3.638212 2.564082 45 H 4.101928 4.590907 3.792126 2.551068 3.022428 46 H 4.247332 7.394410 6.229627 2.649469 3.061933 47 H 4.426933 8.580167 6.823552 3.884172 2.514479 48 H 3.065672 7.872799 5.720521 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306855 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761550 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808575 10.093140 7.332177 5.429180 42 H 11.086561 12.243690 13.920554 11.572738 9.485719 43 H 9.717751 11.163468 13.134141 11.540349 9.228538 44 H 6.028962 7.106465 9.059760 8.294960 6.099178 45 H 4.822906 5.523269 7.340180 6.664972 4.587909 46 H 5.806159 6.871089 8.446835 6.371392 4.035795 47 H 5.371783 6.958759 8.857339 7.538847 5.152525 48 H 6.700823 8.106800 9.918425 8.081792 5.696709 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976520 4.522266 0.000000 45 H 4.562972 7.192362 6.079099 1.773114 0.000000 46 H 3.491172 6.396890 6.059441 4.762528 4.399947 47 H 4.892508 6.874094 5.986097 4.910843 4.820452 48 H 3.549989 5.132955 4.547082 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917056124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000018 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1352 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2858 2397. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000062 -0.000000325 -0.000000285 2 9 0.000000043 0.000000446 0.000000363 3 9 0.000000369 0.000001062 0.000000340 4 8 0.000000099 0.000000165 0.000000088 5 7 -0.000000244 0.000000061 0.000000424 6 7 0.000000101 -0.000000075 0.000000794 7 7 -0.000000191 0.000000078 0.000001063 8 7 -0.000000000 -0.000000217 -0.000000345 9 7 -0.000000422 -0.000001060 -0.000000563 10 6 -0.000000070 0.000000148 0.000000615 11 6 0.000000222 0.000000492 0.000000691 12 6 -0.000000120 -0.000000077 0.000000251 13 6 0.000000048 0.000000203 0.000000109 14 6 0.000000150 0.000000218 -0.000000175 15 6 0.000000208 0.000000323 -0.000000355 16 6 0.000000007 -0.000000189 -0.000000275 17 6 -0.000000197 -0.000000587 -0.000000438 18 6 -0.000000278 -0.000000384 -0.000000339 19 6 -0.000000169 -0.000001080 -0.000000359 20 6 -0.000000170 -0.000000593 -0.000000337 21 6 -0.000000301 -0.000000852 -0.000000407 22 6 -0.000000389 -0.000000938 -0.000000445 23 6 -0.000000361 -0.000000811 -0.000000453 24 6 -0.000000158 -0.000000618 -0.000000497 25 6 -0.000000148 -0.000000459 -0.000000462 26 6 0.000000082 0.000000508 0.000000283 27 6 0.000000311 0.000000649 0.000000120 28 6 0.000000262 0.000000969 0.000000218 29 6 0.000000369 0.000000957 0.000000433 30 6 0.000000384 0.000000799 0.000000256 31 6 0.000000316 0.000000542 0.000000136 32 1 -0.000000173 -0.000000045 0.000000889 33 1 -0.000000001 0.000000355 0.000000788 34 1 0.000000049 0.000000036 -0.000000070 35 1 0.000000057 0.000000195 -0.000000133 36 1 -0.000000188 -0.000000705 -0.000000533 37 1 -0.000000312 -0.000000937 -0.000000432 38 1 -0.000000399 -0.000001165 -0.000000472 39 1 -0.000000114 -0.000000520 -0.000000437 40 1 -0.000000065 -0.000000275 -0.000000378 41 1 0.000000231 0.000000585 0.000000166 42 1 0.000000418 0.000001168 0.000000464 43 1 0.000000302 0.000000870 0.000000416 44 1 -0.000000051 0.000000124 0.000000346 45 1 -0.000000086 -0.000000141 0.000000265 46 1 0.000000186 0.000000313 -0.000000429 47 1 0.000000189 0.000000262 -0.000000560 48 1 0.000000265 0.000000525 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001168 RMS 0.000000455 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 0.000000043 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= 8.64D-12 DEPred=-3.34D-12 R=-2.59D+00 Trust test=-2.59D+00 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.27151919D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59090 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 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-0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 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 0.000012 0.000004 NO Predicted change in Energy=-5.275646D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.974685 6.690757 2 9 0 -2.005710 10.809889 2.800688 3 9 0 2.376884 9.376350 -0.045205 4 8 0 1.082204 8.429152 4.468245 5 7 0 1.113723 11.197462 5.094419 6 7 0 2.110732 10.925697 5.960569 7 7 0 2.709664 12.600574 4.564312 8 7 0 -0.487485 7.381423 6.489828 9 7 0 3.762026 4.214173 11.976211 10 6 0 3.041270 11.791812 5.602524 11 6 0 1.488452 12.192843 4.270750 12 6 0 -0.111224 10.433389 5.111898 13 6 0 -0.056026 9.193824 4.178893 14 6 0 -1.351085 8.339115 4.375552 15 6 0 -1.359636 7.114137 3.454085 16 6 0 -1.472872 7.892046 5.805469 17 6 0 -2.183147 7.278337 8.048177 18 6 0 -0.863340 7.033935 7.768626 19 6 0 2.979137 4.695376 11.264643 20 6 0 0.124099 6.441113 8.680365 21 6 0 -0.114181 6.366115 10.060065 22 6 0 0.815963 5.792559 10.910351 23 6 0 2.015209 5.286094 10.390445 24 6 0 2.268726 5.363300 9.014987 25 6 0 1.329034 5.936189 8.173045 26 6 0 0.063086 9.648903 2.729765 27 6 0 1.179773 9.297356 1.971190 28 6 0 1.290970 9.730396 0.659125 29 6 0 0.322975 10.513910 0.051136 30 6 0 -0.795757 10.871930 0.795772 31 6 0 -0.904812 10.438428 2.106546 32 1 0 3.992243 11.844985 6.115371 33 1 0 0.847733 12.585393 3.493342 34 1 0 0.913499 7.994710 5.326201 35 1 0 -2.211898 8.970710 4.138444 36 1 0 -2.733202 7.070670 8.954771 37 1 0 -1.027580 6.775025 10.479591 38 1 0 0.624882 5.741292 11.976807 39 1 0 3.197429 4.972013 8.613619 40 1 0 1.520202 5.990292 7.107169 41 1 0 1.956274 8.687226 2.415416 42 1 0 0.444786 10.833881 -0.977522 43 1 0 -1.585660 11.482761 0.372742 44 1 0 -0.939446 11.086304 4.831002 45 1 0 -0.257528 10.108582 6.143627 46 1 0 -0.475114 6.499507 3.636284 47 1 0 -2.250843 6.507577 3.634401 48 1 0 -1.360414 7.421571 2.405468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436663 3.891308 5.597121 2.838420 0.000000 6 N 5.915082 5.190699 6.208110 3.085067 1.348369 7 N 7.622597 5.343377 5.635069 4.478685 2.190152 8 N 2.553890 5.260147 7.408846 2.765585 4.367286 9 N 9.343900 12.687020 13.156030 9.017597 10.155731 10 C 7.197948 5.855465 6.178407 4.053642 2.080111 11 C 6.593030 4.035197 5.229666 3.790700 1.345227 12 C 4.083231 3.012062 5.822690 2.419819 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875091 2.436718 3.842160 15 C 3.713295 3.808270 5.596804 2.953026 5.047944 16 C 1.735558 4.222136 7.159201 2.933439 4.256975 17 C 1.713547 6.327676 9.523569 4.980242 5.912155 18 C 2.541053 6.343756 8.777351 4.077289 5.328706 19 C 8.184603 11.570415 12.255076 7.983137 9.155793 20 C 3.980310 7.628426 9.477669 4.755231 6.038312 21 C 4.696555 8.719149 10.834362 6.079138 7.036142 22 C 6.070422 9.944952 11.632035 6.965862 7.945231 23 C 6.760362 10.211979 11.214445 6.769178 7.987793 24 C 6.292554 9.303421 9.909760 5.610717 7.123365 25 C 4.977690 7.983463 8.970636 4.472285 6.099613 26 C 5.258509 2.373359 3.623314 2.355569 3.015536 27 C 6.417900 3.622586 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341878 4.030660 4.674991 29 C 7.831496 3.615303 2.349865 4.943025 5.150460 30 C 6.916896 2.342547 3.606889 4.793846 4.714919 31 C 5.596669 1.353438 4.065411 3.682804 3.684834 32 H 7.980658 6.930656 6.830537 4.780091 3.122100 33 H 6.782818 3.431373 5.015732 4.275482 2.135545 34 H 4.110056 4.777576 5.736063 0.976365 3.217364 35 H 2.840966 2.283568 6.222892 3.354574 4.114859 36 H 2.448669 7.237661 10.603240 6.044147 6.836048 37 H 4.420604 8.729400 11.363476 6.582067 7.289938 38 H 6.768009 10.807953 12.681164 7.988256 8.796363 39 H 7.118211 9.743902 9.749190 5.797424 7.448679 40 H 4.920738 7.362497 7.959632 3.619918 5.597411 41 H 6.556614 4.511258 2.589683 2.246043 3.766728 42 H 8.865273 4.503374 2.593572 5.987103 6.119489 43 H 7.356767 2.554236 4.507039 5.763260 5.446311 44 H 4.151764 2.309870 6.139982 3.358440 2.072980 45 H 3.489193 3.837084 6.765939 2.724385 2.041280 46 H 4.206827 4.649768 5.473891 2.615517 5.169269 47 H 3.464307 4.389198 6.571545 3.936616 5.953736 48 H 4.608592 3.471787 4.877945 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416301 0.000000 9 N 9.162929 11.241683 7.628251 0.000000 10 C 1.320702 1.357182 5.717601 9.927939 0.000000 11 C 2.201904 1.320524 5.654944 11.322651 2.084632 12 C 2.428930 3.599160 3.369683 10.039896 3.467600 13 C 3.296755 4.404944 2.968397 10.008627 4.285967 14 C 4.602919 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920462 3.169830 10.357019 6.772327 16 C 4.697798 6.419059 1.303868 8.888699 5.968822 17 C 6.008222 8.025156 2.305287 7.756522 7.324425 18 C 5.221109 7.349929 1.377438 6.859216 6.524980 19 C 8.228258 10.366254 6.483145 1.162239 9.078704 20 C 5.608519 7.846400 2.461030 5.390397 6.827369 21 C 6.522721 8.777579 3.730522 4.829850 7.698359 22 C 7.247473 9.497757 4.874883 3.508083 8.313607 23 C 7.172032 9.376978 5.086127 2.591339 8.142564 24 C 6.347810 8.507706 4.248052 3.509884 7.318982 25 C 5.513736 7.703448 2.867343 4.832066 6.620245 26 C 4.032511 4.368329 4.425231 11.345272 4.659869 27 C 4.408324 4.469462 5.183497 11.515521 4.782685 28 C 5.496005 5.049861 6.532816 12.830093 5.634731 29 C 6.187653 5.515361 7.205976 13.918375 6.311900 30 C 5.926694 5.429372 6.685877 13.787724 6.218829 31 C 4.917767 4.876467 5.360281 12.567060 5.442892 32 H 2.099795 2.149816 6.334949 9.624538 1.081753 33 H 3.230629 2.148021 6.151670 12.269046 3.144841 34 H 3.229005 5.002066 1.921694 8.162671 4.361393 35 H 5.082051 6.130175 3.320910 10.942715 6.139864 36 H 6.876785 8.915199 3.348994 7.712111 8.177486 37 H 6.891926 9.104644 4.071563 5.633663 8.093793 38 H 8.079661 10.312184 5.833894 3.489092 9.114779 39 H 6.608021 8.650419 4.888184 3.492866 7.456591 40 H 5.101141 7.181697 2.519357 5.646941 6.183466 41 H 4.195560 4.527653 4.927263 10.708770 4.579666 42 H 7.135889 6.242019 8.279488 14.920584 7.138373 43 H 6.722905 6.104799 7.446188 14.699340 6.989608 44 H 3.256578 3.959816 4.084375 10.971965 4.115712 45 H 2.511940 4.184315 2.758648 9.215200 3.742743 46 H 5.628504 6.944571 2.986744 9.629667 6.651282 47 H 6.629795 7.911762 3.467925 10.535658 7.733247 48 H 6.080008 6.931681 4.176795 11.319272 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374605 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879778 3.914627 2.559266 1.532888 0.000000 16 C 5.442578 2.965392 2.519490 1.503118 2.479308 17 C 7.204301 4.782149 4.813013 3.912257 4.670205 18 C 6.661860 4.379517 4.266504 3.668016 4.343731 19 C 10.360921 8.962779 8.925027 8.915562 9.256359 20 C 7.374859 5.359813 5.279499 4.930517 5.474343 21 C 8.368713 6.405239 6.525911 6.142992 6.763850 22 C 9.246630 7.484587 7.592200 7.340616 7.878813 23 C 9.242906 7.673293 7.625205 7.538688 7.927446 24 C 8.352201 6.826717 6.592814 6.594154 6.866882 25 C 7.375570 5.627590 5.337024 5.232403 5.557435 26 C 3.298170 2.514032 1.523566 2.534569 2.995633 27 C 3.710404 3.580683 2.532167 3.620004 3.662516 28 C 4.375669 4.720968 3.806715 4.767384 4.656429 29 C 4.688528 5.079993 4.350247 5.121795 5.096047 30 C 4.363244 4.392021 3.848214 4.420222 4.637412 31 C 3.672800 3.108367 2.562049 3.123245 3.615748 32 H 3.129313 4.453988 5.212205 6.623387 7.622727 33 H 1.081194 2.858399 3.576240 4.862506 5.899886 34 H 4.366791 2.653892 1.922023 2.480059 3.073657 35 H 4.908384 2.738589 2.167764 1.093678 2.154428 36 H 8.123981 5.740237 5.872314 4.948581 5.669755 37 H 8.615850 6.560142 6.818600 6.309543 7.041519 38 H 10.087198 8.347730 8.555178 8.272376 8.857753 39 H 8.597762 7.282573 6.933647 7.070190 7.209462 40 H 6.820405 5.136514 4.617566 4.606842 4.785553 41 H 3.993804 3.820294 2.723205 3.860303 3.814276 42 H 5.520903 6.127852 5.434079 6.172877 6.060658 43 H 5.014863 5.072942 4.697424 5.095098 5.350760 44 H 2.726353 1.091399 2.187957 2.814947 4.224993 45 H 3.301553 1.091499 2.176595 2.730013 4.173126 46 H 6.055759 4.217260 2.780181 2.167488 1.092404 47 H 6.834436 4.708817 3.511356 2.171037 1.093014 48 H 5.861769 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026625 2.501583 3.716315 1.402132 22 C 5.975486 4.403889 3.772468 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451889 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290040 6.760420 27 C 4.869611 7.232942 6.550393 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983443 8.548521 12.909426 9.544151 30 C 5.868156 8.211952 7.959614 12.727801 9.090934 31 C 4.526454 6.850058 6.606923 11.486446 7.762234 32 H 6.751981 7.919941 7.032506 8.868952 7.123452 33 H 5.723516 7.622178 7.212801 11.277782 8.073476 34 H 2.436187 4.184682 3.169493 7.100533 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826328 2.738691 2.728249 4.582034 2.162193 38 H 6.863798 5.067708 4.646990 2.672758 3.406914 39 H 6.182558 5.881280 4.631996 2.674342 3.407062 40 H 3.777510 4.032288 2.684769 4.592373 2.151113 41 H 4.887107 7.130762 6.272196 9.761657 6.903005 42 H 7.638113 10.050432 9.625273 13.927483 10.614802 43 H 6.513100 8.771915 8.660999 13.621288 9.867020 44 H 3.381924 5.137861 5.005708 9.878815 6.125889 45 H 2.550381 3.917347 3.530026 8.124261 4.475601 46 H 2.764064 4.794659 4.184803 8.566131 5.079883 47 H 2.689894 4.481080 4.392497 9.426418 5.577322 48 H 3.434239 5.704172 5.400075 10.234688 6.522224 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788677 2.410462 1.385674 0.000000 26 C 8.033767 9.075252 9.029446 7.920559 6.709408 27 C 8.700367 9.608567 9.363335 8.141111 7.055687 28 C 10.083180 10.991808 10.722637 9.478817 8.417627 29 C 10.843153 11.851445 11.708759 10.519760 9.377264 30 C 10.324439 11.432514 11.452548 10.358164 9.126907 31 C 8.970357 10.102086 10.183126 9.140833 7.877984 32 H 7.901985 8.349399 8.074898 7.306882 6.800042 33 H 9.095414 10.057615 10.110034 9.201435 8.145132 34 H 5.110570 6.003475 5.847814 4.729493 3.537612 35 H 6.800730 8.070150 8.398354 7.541225 6.166403 36 H 2.928710 4.249051 5.271933 5.285643 4.289511 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147212 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253181 9.046730 8.670194 7.395975 6.411858 42 H 11.920642 12.917981 12.746562 11.537082 10.416437 43 H 11.053938 12.214229 12.317440 11.269095 10.005230 44 H 7.092555 8.250071 8.560363 7.781444 6.545145 45 H 5.418958 6.519364 6.815951 6.094618 4.903527 46 H 6.435295 7.421503 7.300189 6.144109 4.914720 47 H 6.773071 7.928177 8.083028 7.119451 5.808725 48 H 7.826873 8.928793 8.928323 7.816194 6.534863 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390763 0.000000 31 C 1.395914 2.380306 2.723562 2.395385 1.384899 32 H 5.632351 5.619131 6.445075 7.211812 7.222875 33 H 3.133957 3.638458 4.047252 4.051567 3.593591 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337178 9.144805 10.514345 11.160463 10.517354 38 H 10.054492 10.633243 12.018592 12.848761 12.383748 39 H 8.143535 8.179328 9.463128 10.596756 10.577018 40 H 5.888148 6.118076 7.457762 8.466645 8.308297 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084138 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983711 4.921159 4.976793 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321165 3.652280 4.735101 5.441109 5.223927 47 H 4.005067 4.724221 5.637665 5.959449 5.405799 48 H 2.663180 3.187431 3.925585 4.235473 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483073 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432177 4.992602 4.943487 0.000000 35 H 2.826885 7.117659 4.779480 3.483024 0.000000 36 H 7.847484 8.722838 8.547659 5.226740 5.203741 37 H 9.140212 8.363585 9.278192 5.640289 6.814234 38 H 11.037441 9.107723 10.902319 7.027927 8.939597 39 H 9.436741 7.356000 9.471107 5.015990 8.079456 40 H 7.118486 6.432114 7.550319 2.749114 5.623593 41 H 3.368667 5.273167 4.193625 3.168537 4.519165 42 H 3.389583 7.994743 4.818587 6.929467 6.058258 43 H 2.135477 8.013863 4.107961 6.553553 4.569802 44 H 2.800644 5.152355 2.688980 3.638212 2.564080 45 H 4.101926 4.590910 3.792124 2.551068 3.022429 46 H 4.247333 7.394410 6.229636 2.649471 3.061933 47 H 4.426932 8.580167 6.823556 3.884174 2.514479 48 H 3.065673 7.872795 5.720527 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306865 0.000000 38 H 4.709212 2.457822 0.000000 39 H 6.300249 4.958166 4.303582 0.000000 40 H 4.761544 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808565 10.093133 7.332190 5.429196 42 H 11.086560 12.243677 13.920544 11.572750 9.485732 43 H 9.717748 11.163451 13.134127 11.540357 9.228549 44 H 6.028959 7.106437 9.059735 8.294968 6.099192 45 H 4.822904 5.523239 7.340154 6.664979 4.587925 46 H 5.806160 6.871097 8.446845 6.371395 4.035793 47 H 5.371786 6.958773 8.857354 7.538849 5.152522 48 H 6.700825 8.106804 9.918431 8.081796 5.696710 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469433 5.976518 4.522263 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491172 6.396892 6.059443 4.762527 4.399948 47 H 4.892507 6.874093 5.986096 4.910841 4.820452 48 H 3.549985 5.132955 4.547084 4.414827 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918466700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000021 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 572. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2396 2220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3103 757. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000074 -0.000000293 -0.000000452 2 9 0.000000262 0.000000383 0.000000099 3 9 0.000000435 0.000001055 0.000000272 4 8 0.000000074 0.000000279 -0.000000041 5 7 0.000000137 0.000000158 0.000000639 6 7 -0.000000325 -0.000000025 0.000000346 7 7 0.000000082 0.000000373 0.000000777 8 7 -0.000000064 -0.000000222 -0.000000155 9 7 -0.000000317 -0.000001130 -0.000000475 10 6 -0.000000132 -0.000000026 0.000000998 11 6 -0.000000232 -0.000000016 0.000000828 12 6 0.000000050 0.000000205 0.000000375 13 6 0.000000112 0.000000247 0.000000058 14 6 0.000000025 0.000000079 -0.000000157 15 6 0.000000168 0.000000302 -0.000000415 16 6 -0.000000137 -0.000000031 -0.000000227 17 6 -0.000000089 -0.000000497 -0.000000442 18 6 0.000000067 -0.000000548 -0.000000362 19 6 -0.000000487 -0.000000886 -0.000000617 20 6 -0.000000175 -0.000000589 -0.000000473 21 6 -0.000000273 -0.000000849 -0.000000491 22 6 -0.000000314 -0.000001003 -0.000000463 23 6 -0.000000216 -0.000000884 -0.000000518 24 6 -0.000000207 -0.000000570 -0.000000381 25 6 -0.000000157 -0.000000454 -0.000000301 26 6 0.000000251 0.000000473 0.000000066 27 6 0.000000160 0.000000672 0.000000316 28 6 0.000000442 0.000000801 0.000000390 29 6 0.000000339 0.000001023 0.000000272 30 6 0.000000147 0.000000852 0.000000458 31 6 0.000000086 0.000000590 0.000000400 32 1 -0.000000092 0.000000007 0.000000893 33 1 0.000000068 0.000000381 0.000000782 34 1 -0.000000011 0.000000019 0.000000001 35 1 0.000000136 0.000000140 -0.000000086 36 1 -0.000000287 -0.000000740 -0.000000436 37 1 -0.000000357 -0.000000971 -0.000000407 38 1 -0.000000432 -0.000001194 -0.000000487 39 1 -0.000000173 -0.000000467 -0.000000417 40 1 -0.000000039 -0.000000269 -0.000000350 41 1 0.000000212 0.000000621 0.000000137 42 1 0.000000435 0.000001191 0.000000371 43 1 0.000000303 0.000000878 0.000000367 44 1 0.000000009 0.000000027 0.000000416 45 1 -0.000000079 -0.000000147 0.000000202 46 1 0.000000205 0.000000303 -0.000000434 47 1 0.000000205 0.000000256 -0.000000571 48 1 0.000000261 0.000000495 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001194 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000047 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 9.09D-13 DEPred=-5.28D-12 R=-1.72D-01 Trust test=-1.72D-01 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.45014088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59090 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 -0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 -0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 -0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 -0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 -0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 0.00000 0.00000 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-3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00001 -0.00001 -1.57247 D15 2.56493 -0.00000 0.00000 -0.00001 -0.00001 2.56492 D16 0.52385 -0.00000 0.00000 -0.00001 -0.00001 0.52385 D17 1.52624 -0.00000 0.00000 -0.00001 -0.00001 1.52623 D18 -0.61956 -0.00000 0.00000 -0.00001 -0.00001 -0.61957 D19 -2.66063 -0.00000 0.00000 -0.00001 -0.00001 -2.66064 D20 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 -0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D30 0.91530 -0.00000 0.00000 -0.00000 -0.00000 0.91530 D31 3.03274 -0.00000 0.00000 -0.00000 -0.00000 3.03274 D32 -1.13711 -0.00000 0.00000 -0.00000 -0.00000 -1.13711 D33 3.04566 -0.00000 0.00000 -0.00000 -0.00000 3.04566 D34 -1.12008 -0.00000 0.00000 -0.00000 -0.00000 -1.12008 D35 0.99326 -0.00000 0.00000 -0.00000 -0.00000 0.99326 D36 -1.14883 -0.00000 0.00000 -0.00000 -0.00000 -1.14883 D37 0.96862 0.00000 0.00000 -0.00000 -0.00000 0.96861 D38 3.08195 0.00000 0.00000 -0.00000 -0.00000 3.08195 D39 -1.04907 0.00000 0.00000 -0.00000 -0.00000 -1.04907 D40 1.07927 -0.00000 0.00000 -0.00000 -0.00000 1.07927 D41 -3.13973 0.00000 0.00000 -0.00000 -0.00000 -3.13973 D42 3.12177 0.00000 0.00000 0.00000 0.00000 3.12177 D43 -1.03307 -0.00000 0.00000 0.00000 0.00000 -1.03307 D44 1.03112 0.00000 0.00000 0.00000 0.00000 1.03112 D45 1.01597 -0.00000 0.00000 -0.00000 -0.00000 1.01597 D46 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D47 -1.07469 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-0.00000 0.00751 D84 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D109 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.477013D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974695 6.690763 2 9 0 -2.005714 10.809887 2.800683 3 9 0 2.376884 9.376345 -0.045204 4 8 0 1.082203 8.429157 4.468247 5 7 0 1.113724 11.197465 5.094417 6 7 0 2.110728 10.925706 5.960573 7 7 0 2.709672 12.600569 4.564304 8 7 0 -0.487484 7.381428 6.489832 9 7 0 3.762024 4.214161 11.976206 10 6 0 3.041270 11.791816 5.602526 11 6 0 1.488460 12.192838 4.270740 12 6 0 -0.111225 10.433395 5.111896 13 6 0 -0.056027 9.193829 4.178893 14 6 0 -1.351086 8.339119 4.375555 15 6 0 -1.359637 7.114139 3.454092 16 6 0 -1.472871 7.892053 5.805473 17 6 0 -2.183145 7.278345 8.048182 18 6 0 -0.863338 7.033940 7.768629 19 6 0 2.979136 4.695366 11.264640 20 6 0 0.124099 6.441115 8.680367 21 6 0 -0.114189 6.366094 10.060064 22 6 0 0.815955 5.792535 10.910348 23 6 0 2.015209 5.286088 10.390443 24 6 0 2.268734 5.363316 9.014989 25 6 0 1.329042 5.936208 8.173048 26 6 0 0.063084 9.648904 2.729764 27 6 0 1.179772 9.297356 1.971190 28 6 0 1.290969 9.730392 0.659124 29 6 0 0.322973 10.513903 0.051132 30 6 0 -0.795760 10.871923 0.795767 31 6 0 -0.904814 10.438425 2.106542 32 1 0 3.992241 11.844991 6.115376 33 1 0 0.847746 12.585382 3.493325 34 1 0 0.913498 7.994715 5.326203 35 1 0 -2.211899 8.970713 4.138447 36 1 0 -2.733200 7.070680 8.954777 37 1 0 -1.027595 6.774989 10.479590 38 1 0 0.624866 5.741251 11.976802 39 1 0 3.197443 4.972042 8.613621 40 1 0 1.520217 5.990326 7.107174 41 1 0 1.956273 8.687228 2.415418 42 1 0 0.444784 10.833871 -0.977526 43 1 0 -1.585663 11.482752 0.372735 44 1 0 -0.939446 11.086310 4.831000 45 1 0 -0.257528 10.108590 6.143625 46 1 0 -0.475114 6.499509 3.636291 47 1 0 -2.250842 6.507578 3.634410 48 1 0 -1.360416 7.421570 2.405473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907968 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240740 4.790052 0.000000 5 N 5.436661 3.891314 5.597120 2.838417 0.000000 6 N 5.915077 5.190704 6.208117 3.085070 1.348369 7 N 7.622595 5.343384 5.635062 4.478678 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367287 9 N 9.343900 12.687026 13.156028 9.017599 10.155741 10 C 7.197944 5.855472 6.178411 4.053641 2.080111 11 C 6.593030 4.035203 5.229656 3.790692 1.345227 12 C 4.083231 3.012066 5.822689 2.419819 1.443817 13 C 4.030934 2.883121 4.878049 1.401433 2.494205 14 C 2.844725 3.002242 5.875092 2.436718 3.842160 15 C 3.713296 3.808269 5.596805 2.953027 5.047944 16 C 1.735557 4.222137 7.159201 2.933439 4.256974 17 C 1.713547 6.327679 9.523569 4.980241 5.912155 18 C 2.541054 6.343760 8.777351 4.077289 5.328708 19 C 8.184604 11.570421 12.255074 7.983139 9.155802 20 C 3.980310 7.628431 9.477668 4.755232 6.038316 21 C 4.696554 8.719161 10.834366 6.079145 7.036162 22 C 6.070422 9.944964 11.632038 6.965870 7.945250 23 C 6.760362 10.211985 11.214444 6.769180 7.987800 24 C 6.292555 9.303421 9.909752 5.610713 7.123358 25 C 4.977691 7.983461 8.970628 4.472279 6.099603 26 C 5.258509 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645482 3.656408 28 C 7.586999 4.076727 1.341878 4.030659 4.674991 29 C 7.831496 3.615303 2.349865 4.943025 5.150462 30 C 6.916896 2.342546 3.606890 4.793846 4.714922 31 C 5.596669 1.353438 4.065411 3.682804 3.684838 32 H 7.980652 6.930663 6.830545 4.780092 3.122100 33 H 6.782821 3.431379 5.015712 4.275471 2.135545 34 H 4.110054 4.777577 5.736062 0.976366 3.217363 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448669 7.237664 10.603240 6.044147 6.836049 37 H 4.420603 8.729418 11.363486 6.582080 7.289968 38 H 6.768008 10.807968 12.681171 7.988266 8.796391 39 H 7.118212 9.743897 9.749177 5.797415 7.448663 40 H 4.920740 7.362488 7.959618 3.619903 5.597386 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865274 4.503374 2.593573 5.987103 6.119491 43 H 7.356768 2.554236 4.507039 5.763260 5.446316 44 H 4.151764 2.309875 6.139983 3.358440 2.072981 45 H 3.489192 3.837087 6.765938 2.724384 2.041279 46 H 4.206828 4.649767 5.473890 2.615517 5.169267 47 H 3.464307 4.389198 6.571547 3.936616 5.953736 48 H 4.608592 3.471785 4.877948 3.352112 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162939 11.241689 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927948 0.000000 11 C 2.201903 1.320524 5.654943 11.322658 2.084632 12 C 2.428929 3.599160 3.369686 10.039905 3.467600 13 C 3.296757 4.404941 2.968398 10.008631 4.285967 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731834 6.920459 3.169828 10.357013 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968820 17 C 6.008219 8.025156 2.305286 7.756522 7.324422 18 C 5.221109 7.349929 1.377438 6.859215 6.524979 19 C 8.228267 10.366260 6.483145 1.162239 9.078711 20 C 5.608522 7.846402 2.461030 5.390397 6.827371 21 C 6.522740 8.777599 3.730524 4.829850 7.698378 22 C 7.247493 9.497777 4.874885 3.508083 8.313626 23 C 7.172040 9.376983 5.086127 2.591339 8.142570 24 C 6.347802 8.507693 4.248051 3.509883 7.318970 25 C 5.513725 7.703432 2.867341 4.832066 6.620230 26 C 4.032517 4.368327 4.425232 11.345275 4.659873 27 C 4.408330 4.469457 5.183497 11.515522 4.782688 28 C 5.496012 5.049858 6.532816 12.830093 5.634736 29 C 6.187660 5.515362 7.205976 13.918377 6.311907 30 C 5.926701 5.429377 6.685878 13.787727 6.218837 31 C 4.917773 4.876471 5.360282 12.567065 5.442899 32 H 2.099795 2.149816 6.334947 9.624547 1.081753 33 H 3.230629 2.148021 6.151669 12.269052 3.144841 34 H 3.229007 5.002061 1.921694 8.162674 4.361392 35 H 5.082052 6.130177 3.320910 10.942716 6.139864 36 H 6.876781 8.915199 3.348993 7.712112 8.177482 37 H 6.891954 9.104678 4.071567 5.633663 8.093823 38 H 8.079688 10.312215 5.833896 3.489092 9.114809 39 H 6.608005 8.650394 4.888181 3.492866 7.456568 40 H 5.101115 7.181664 2.519353 5.646940 6.183434 41 H 4.195565 4.527644 4.927262 10.708769 4.579666 42 H 7.135897 6.242020 8.279488 14.920584 7.138381 43 H 6.722912 6.104807 7.446189 14.699344 6.989617 44 H 3.256577 3.959819 4.084378 10.971975 4.115712 45 H 2.511936 4.184314 2.758650 9.215210 3.742740 46 H 5.628506 6.944565 2.986742 9.629660 6.651281 47 H 6.629795 7.911760 3.467921 10.535648 7.733247 48 H 6.080012 6.931680 4.176794 11.319267 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788022 2.542724 1.564091 0.000000 15 C 5.879774 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782151 4.813014 3.912256 4.670203 18 C 6.661862 4.379521 4.266506 3.668016 4.343729 19 C 10.360928 8.962787 8.925031 8.915561 9.256353 20 C 7.374863 5.359819 5.279502 4.930516 5.474339 21 C 8.368733 6.405257 6.525920 6.142994 6.763844 22 C 9.246650 7.484604 7.592209 7.340618 7.878807 23 C 9.242912 7.673301 7.625209 7.538688 7.927441 24 C 8.352191 6.826715 6.592811 6.594152 6.866879 25 C 7.375556 5.627585 5.337020 5.232401 5.557433 26 C 3.298166 2.514032 1.523567 2.534569 2.995633 27 C 3.710395 3.580682 2.532167 3.620004 3.662517 28 C 4.375661 4.720968 3.806714 4.767385 4.656429 29 C 4.688525 5.079993 4.350247 5.121796 5.096048 30 C 4.363245 4.392022 3.848214 4.420223 4.637412 31 C 3.672802 3.108369 2.562050 3.123246 3.615748 32 H 3.129313 4.453988 5.212207 6.623387 7.622729 33 H 1.081194 2.858399 3.576233 4.862503 5.899880 34 H 4.366785 2.653892 1.922022 2.480057 3.073655 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123983 5.740239 5.872315 4.948580 5.669753 37 H 8.615883 6.560169 6.818615 6.309547 7.041513 38 H 10.087227 8.347753 8.555191 8.272379 8.857746 39 H 8.597740 7.282564 6.933640 7.070186 7.209459 40 H 6.820375 5.136497 4.617554 4.606837 4.785554 41 H 3.993791 3.820293 2.723204 3.860303 3.814277 42 H 5.520901 6.127853 5.434079 6.172878 6.060658 43 H 5.014867 5.072944 4.697425 5.095098 5.350760 44 H 2.726356 1.091399 2.187958 2.814949 4.224995 45 H 3.301554 1.091499 2.176595 2.730012 4.173125 46 H 6.055752 4.217260 2.780181 2.167488 1.092404 47 H 6.834433 4.708818 3.511356 2.171037 1.093014 48 H 5.861766 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760421 27 C 4.869611 7.232941 6.550393 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959616 12.727804 9.090936 31 C 4.526454 6.850060 6.606926 11.486450 7.762237 32 H 6.751978 7.919936 7.032503 8.868959 7.123452 33 H 5.723515 7.622182 7.212804 11.277788 8.073480 34 H 2.436185 4.184681 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761656 6.903004 42 H 7.638114 10.050432 9.625274 13.927484 10.614803 43 H 6.513101 8.771916 8.661001 13.621292 9.867023 44 H 3.381925 5.137864 5.005713 9.878824 6.125895 45 H 2.550381 3.917349 3.530031 8.124271 4.475608 46 H 2.764064 4.794658 4.184801 8.566124 5.079879 47 H 2.689893 4.481077 4.392493 9.426409 5.577315 48 H 3.434239 5.704170 5.400073 10.234683 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033776 9.075260 9.029449 7.920555 6.709403 27 C 8.700374 9.608573 9.363335 8.141106 7.055681 28 C 10.083186 10.991813 10.722637 9.478811 8.417620 29 C 10.843161 11.851452 11.708760 10.519755 9.377258 30 C 10.324448 11.432522 11.452550 10.358160 9.126902 31 C 8.970366 10.102096 10.183129 9.140830 7.877979 32 H 7.902002 8.349418 8.074903 7.306869 6.800026 33 H 9.095434 10.057635 10.110040 9.201425 8.145119 34 H 5.110576 6.003482 5.847817 4.729489 3.537606 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253186 9.046735 8.670193 7.395968 6.411850 42 H 11.920649 12.917988 12.746563 11.537076 10.416430 43 H 11.053948 12.214239 12.317443 11.269092 10.005226 44 H 7.092573 8.250089 8.560372 7.781442 6.545141 45 H 5.418977 6.519382 6.815961 6.094617 4.903522 46 H 6.435288 7.421495 7.300183 6.144105 4.914718 47 H 6.773059 7.928165 8.083020 7.119447 5.808723 48 H 7.826868 8.928787 8.928319 7.816191 6.534861 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632357 5.619137 6.445083 7.211822 7.222884 33 H 3.133947 3.638441 4.047235 4.051556 3.593587 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038208 4.995286 5.051054 4.097995 36 H 7.295013 8.309026 9.596138 10.023515 9.207202 37 H 8.337192 9.144816 10.514357 11.160477 10.517369 38 H 10.054504 10.633253 12.018601 12.848772 12.383760 39 H 8.143526 8.179317 9.463116 10.596746 10.577009 40 H 5.888136 6.118062 7.457748 8.466633 8.308285 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736128 3.983711 4.921160 4.976795 4.043478 45 H 3.459559 4.486997 5.711448 6.133493 5.428808 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005068 4.724222 5.637667 5.959450 5.405800 48 H 2.663181 3.187433 3.925588 4.235474 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483080 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432177 4.992602 4.943479 0.000000 35 H 2.826886 7.117660 4.779481 3.483022 0.000000 36 H 7.847485 8.722832 8.547664 5.226739 5.203740 37 H 9.140228 8.363614 9.278226 5.640300 6.814241 38 H 11.037454 9.107753 10.902348 7.027936 8.939602 39 H 9.436733 7.355975 9.471086 5.015983 8.079452 40 H 7.118475 6.432081 7.550291 2.749099 5.623588 41 H 3.368667 5.273170 4.193605 3.168536 4.519165 42 H 3.389583 7.994754 4.818577 6.929466 6.058259 43 H 2.135477 8.013873 4.107962 6.553553 4.569803 44 H 2.800647 5.152354 2.688986 3.638212 2.564082 45 H 4.101928 4.590907 3.792126 2.551068 3.022428 46 H 4.247332 7.394410 6.229626 2.649469 3.061933 47 H 4.426933 8.580167 6.823552 3.884172 2.514479 48 H 3.065672 7.872800 5.720521 3.745643 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306854 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761550 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808575 10.093140 7.332178 5.429180 42 H 11.086561 12.243690 13.920554 11.572739 9.485720 43 H 9.717750 11.163467 13.134141 11.540349 9.228538 44 H 6.028961 7.106464 9.059758 8.294959 6.099178 45 H 4.822906 5.523268 7.340179 6.664971 4.587909 46 H 5.806159 6.871090 8.446836 6.371393 4.035796 47 H 5.371783 6.958759 8.857339 7.538848 5.152526 48 H 6.700823 8.106800 9.918425 8.081793 5.696710 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976520 4.522266 0.000000 45 H 4.562972 7.192362 6.079099 1.773114 0.000000 46 H 3.491172 6.396891 6.059441 4.762528 4.399947 47 H 4.892508 6.874094 5.986097 4.910843 4.820452 48 H 3.549988 5.132956 4.547083 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917544842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000020 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1352 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2451 1407. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000067 -0.000000305 -0.000000337 2 9 0.000000166 0.000000400 0.000000278 3 9 0.000000394 0.000001059 0.000000311 4 8 0.000000074 0.000000132 0.000000141 5 7 -0.000000048 0.000000037 0.000000521 6 7 -0.000000102 0.000000016 0.000000612 7 7 -0.000000049 0.000000243 0.000000979 8 7 -0.000000070 -0.000000212 -0.000000319 9 7 -0.000000359 -0.000001097 -0.000000510 10 6 -0.000000050 0.000000006 0.000000748 11 6 -0.000000033 0.000000290 0.000000762 12 6 -0.000000034 0.000000010 0.000000288 13 6 0.000000058 0.000000207 0.000000086 14 6 0.000000105 0.000000217 -0.000000144 15 6 0.000000212 0.000000326 -0.000000376 16 6 0.000000052 -0.000000176 -0.000000274 17 6 -0.000000225 -0.000000588 -0.000000389 18 6 -0.000000162 -0.000000395 -0.000000389 19 6 -0.000000455 -0.000000912 -0.000000606 20 6 -0.000000202 -0.000000592 -0.000000366 21 6 -0.000000288 -0.000000863 -0.000000364 22 6 -0.000000231 -0.000001018 -0.000000484 23 6 -0.000000252 -0.000000869 -0.000000402 24 6 -0.000000191 -0.000000619 -0.000000328 25 6 -0.000000083 -0.000000497 -0.000000419 26 6 0.000000139 0.000000513 0.000000185 27 6 0.000000259 0.000000658 0.000000177 28 6 0.000000299 0.000000921 0.000000293 29 6 0.000000357 0.000000987 0.000000362 30 6 0.000000339 0.000000800 0.000000312 31 6 0.000000178 0.000000575 0.000000289 32 1 -0.000000157 -0.000000018 0.000000874 33 1 0.000000029 0.000000385 0.000000770 34 1 0.000000065 0.000000067 -0.000000117 35 1 0.000000064 0.000000184 -0.000000137 36 1 -0.000000205 -0.000000717 -0.000000508 37 1 -0.000000326 -0.000000929 -0.000000430 38 1 -0.000000417 -0.000001158 -0.000000508 39 1 -0.000000158 -0.000000495 -0.000000436 40 1 -0.000000072 -0.000000262 -0.000000390 41 1 0.000000231 0.000000595 0.000000147 42 1 0.000000424 0.000001171 0.000000444 43 1 0.000000308 0.000000871 0.000000398 44 1 -0.000000047 0.000000099 0.000000337 45 1 -0.000000114 -0.000000143 0.000000249 46 1 0.000000187 0.000000314 -0.000000428 47 1 0.000000190 0.000000263 -0.000000558 48 1 0.000000266 0.000000516 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001171 RMS 0.000000451 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 0.000000028 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=-5.48D-12 R=-4.98D-01 Trust test=-4.98D-01 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.24897465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 -0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12048 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 -0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 -0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 -0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 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3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.285985D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974688 6.690758 2 9 0 -2.005712 10.809888 2.800687 3 9 0 2.376883 9.376350 -0.045205 4 8 0 1.082204 8.429153 4.468245 5 7 0 1.113723 11.197462 5.094419 6 7 0 2.110730 10.925698 5.960571 7 7 0 2.709667 12.600572 4.564311 8 7 0 -0.487485 7.381424 6.489829 9 7 0 3.762025 4.214171 11.976210 10 6 0 3.041270 11.791812 5.602527 11 6 0 1.488454 12.192841 4.270748 12 6 0 -0.111225 10.433390 5.111897 13 6 0 -0.056026 9.193825 4.178893 14 6 0 -1.351085 8.339116 4.375552 15 6 0 -1.359635 7.114137 3.454087 16 6 0 -1.472871 7.892047 5.805469 17 6 0 -2.183146 7.278339 8.048178 18 6 0 -0.863339 7.033937 7.768626 19 6 0 2.979136 4.695374 11.264642 20 6 0 0.124099 6.441114 8.680365 21 6 0 -0.114183 6.366111 10.060065 22 6 0 0.815962 5.792554 10.910350 23 6 0 2.015209 5.286093 10.390445 24 6 0 2.268728 5.363303 9.014988 25 6 0 1.329036 5.936193 8.173045 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179772 9.297357 1.971190 28 6 0 1.290969 9.730396 0.659124 29 6 0 0.322974 10.513908 0.051135 30 6 0 -0.795759 10.871928 0.795771 31 6 0 -0.904813 10.438427 2.106545 32 1 0 3.992242 11.844986 6.115375 33 1 0 0.847737 12.585390 3.493338 34 1 0 0.913500 7.994711 5.326201 35 1 0 -2.211898 8.970710 4.138444 36 1 0 -2.733201 7.070674 8.954773 37 1 0 -1.027583 6.775019 10.479591 38 1 0 0.624879 5.741284 11.976806 39 1 0 3.197432 4.972018 8.613620 40 1 0 1.520205 5.990298 7.107170 41 1 0 1.956274 8.687227 2.415416 42 1 0 0.444784 10.833879 -0.977523 43 1 0 -1.585662 11.482758 0.372740 44 1 0 -0.939446 11.086305 4.831001 45 1 0 -0.257529 10.108584 6.143626 46 1 0 -0.475113 6.499507 3.636286 47 1 0 -2.250842 6.507576 3.634403 48 1 0 -1.360414 7.421571 2.405469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436661 3.891310 5.597121 2.838419 0.000000 6 N 5.915079 5.190701 6.208113 3.085067 1.348369 7 N 7.622595 5.343380 5.635069 4.478683 2.190152 8 N 2.553890 5.260147 7.408846 2.765585 4.367286 9 N 9.343899 12.687020 13.156030 9.017597 10.155733 10 C 7.197945 5.855467 6.178409 4.053641 2.080111 11 C 6.593029 4.035199 5.229664 3.790698 1.345227 12 C 4.083231 3.012063 5.822690 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713296 3.808270 5.596804 2.953026 5.047944 16 C 1.735558 4.222135 7.159201 2.933439 4.256974 17 C 1.713547 6.327676 9.523569 4.980242 5.912154 18 C 2.541054 6.343756 8.777352 4.077289 5.328706 19 C 8.184603 11.570416 12.255076 7.983137 9.155795 20 C 3.980310 7.628427 9.477670 4.755231 6.038312 21 C 4.696555 8.719151 10.834363 6.079139 7.036145 22 C 6.070422 9.944954 11.632036 6.965864 7.945234 23 C 6.760362 10.211980 11.214446 6.769179 7.987794 24 C 6.292555 9.303421 9.909760 5.610717 7.123363 25 C 4.977691 7.983462 8.970636 4.472284 6.099611 26 C 5.258509 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030660 4.674991 29 C 7.831495 3.615303 2.349865 4.943025 5.150461 30 C 6.916895 2.342547 3.606890 4.793846 4.714920 31 C 5.596668 1.353438 4.065411 3.682804 3.684836 32 H 7.980655 6.930659 6.830541 4.780091 3.122100 33 H 6.782819 3.431377 5.015727 4.275479 2.135545 34 H 4.110056 4.777576 5.736063 0.976365 3.217363 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237661 10.603240 6.044147 6.836047 37 H 4.420604 8.729402 11.363479 6.582070 7.289943 38 H 6.768008 10.807955 12.681166 7.988258 8.796368 39 H 7.118211 9.743901 9.749189 5.797423 7.448676 40 H 4.920739 7.362495 7.959631 3.619915 5.597406 41 H 6.556614 4.511258 2.589683 2.246043 3.766727 42 H 8.865272 4.503374 2.593573 5.987103 6.119490 43 H 7.356766 2.554236 4.507039 5.763260 5.446313 44 H 4.151764 2.309871 6.139982 3.358440 2.072980 45 H 3.489192 3.837083 6.765939 2.724385 2.041280 46 H 4.206827 4.649768 5.473891 2.615517 5.169268 47 H 3.464307 4.389197 6.571546 3.936616 5.953736 48 H 4.608592 3.471786 4.877946 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416300 0.000000 9 N 9.162930 11.241683 7.628250 0.000000 10 C 1.320702 1.357182 5.717599 9.927939 0.000000 11 C 2.201903 1.320524 5.654944 11.322652 2.084632 12 C 2.428930 3.599160 3.369684 10.039898 3.467600 13 C 3.296755 4.404943 2.968397 10.008628 4.285967 14 C 4.602918 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920461 3.169830 10.357017 6.772326 16 C 4.697797 6.419058 1.303868 8.888698 5.968821 17 C 6.008220 8.025154 2.305287 7.756521 7.324423 18 C 5.221107 7.349927 1.377438 6.859215 6.524978 19 C 8.228259 10.366253 6.483145 1.162239 9.078703 20 C 5.608518 7.846399 2.461030 5.390396 6.827367 21 C 6.522723 8.777581 3.730523 4.829850 7.698361 22 C 7.247476 9.497759 4.874883 3.508082 8.313608 23 C 7.172033 9.376977 5.086127 2.591339 8.142564 24 C 6.347808 8.507703 4.248052 3.509883 7.318978 25 C 5.513733 7.703444 2.867343 4.832066 6.620241 26 C 4.032513 4.368329 4.425231 11.345273 4.659871 27 C 4.408327 4.469462 5.183497 11.515522 4.782686 28 C 5.496008 5.049862 6.532816 12.830093 5.634733 29 C 6.187656 5.515363 7.205976 13.918376 6.311903 30 C 5.926697 5.429375 6.685877 13.787725 6.218832 31 C 4.917769 4.876469 5.360281 12.567061 5.442895 32 H 2.099795 2.149816 6.334947 9.624538 1.081753 33 H 3.230629 2.148021 6.151670 12.269046 3.144841 34 H 3.229005 5.002064 1.921694 8.162672 4.361392 35 H 5.082051 6.130176 3.320910 10.942715 6.139864 36 H 6.876782 8.915197 3.348994 7.712111 8.177482 37 H 6.891930 9.104649 4.071564 5.633663 8.093796 38 H 8.079665 10.312189 5.833895 3.489092 9.114783 39 H 6.608018 8.650414 4.888183 3.492865 7.456586 40 H 5.101136 7.181690 2.519357 5.646940 6.183458 41 H 4.195562 4.527651 4.927263 10.708770 4.579666 42 H 7.135893 6.242021 8.279488 14.920584 7.138377 43 H 6.722908 6.104803 7.446188 14.699341 6.989612 44 H 3.256578 3.959817 4.084376 10.971968 4.115712 45 H 2.511939 4.184314 2.758648 9.215203 3.742742 46 H 5.628504 6.944570 2.986744 9.629664 6.651282 47 H 6.629794 7.911761 3.467924 10.535655 7.733247 48 H 6.080008 6.931682 4.176795 11.319270 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879778 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204301 4.782149 4.813013 3.912257 4.670205 18 C 6.661860 4.379517 4.266505 3.668016 4.343731 19 C 10.360922 8.962781 8.925028 8.915561 9.256357 20 C 7.374859 5.359815 5.279500 4.930516 5.474342 21 C 8.368716 6.405243 6.525913 6.142992 6.763848 22 C 9.246633 7.484591 7.592202 7.340616 7.878812 23 C 9.242907 7.673295 7.625206 7.538688 7.927445 24 C 8.352198 6.826718 6.592814 6.594154 6.866882 25 C 7.375566 5.627589 5.337024 5.232403 5.557434 26 C 3.298170 2.514032 1.523566 2.534569 2.995633 27 C 3.710402 3.580682 2.532167 3.620004 3.662516 28 C 4.375668 4.720967 3.806714 4.767384 4.656429 29 C 4.688529 5.079993 4.350247 5.121795 5.096047 30 C 4.363246 4.392021 3.848214 4.420222 4.637412 31 C 3.672802 3.108367 2.562049 3.123245 3.615748 32 H 3.129313 4.453988 5.212206 6.623387 7.622727 33 H 1.081194 2.858399 3.576239 4.862506 5.899885 34 H 4.366789 2.653892 1.922023 2.480059 3.073657 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123980 5.740237 5.872314 4.948580 5.669755 37 H 8.615856 6.560148 6.818603 6.309543 7.041518 38 H 10.087203 8.347735 8.555181 8.272377 8.857752 39 H 8.597757 7.282572 6.933647 7.070189 7.209461 40 H 6.820398 5.136511 4.617565 4.606841 4.785553 41 H 3.993801 3.820294 2.723205 3.860303 3.814276 42 H 5.520904 6.127852 5.434079 6.172877 6.060658 43 H 5.014866 5.072942 4.697424 5.095098 5.350760 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055757 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290041 6.760420 27 C 4.869611 7.232941 6.550393 10.525408 7.367877 28 C 6.123987 8.525267 7.902971 11.860792 8.747644 29 C 6.573552 8.983443 8.548521 12.909427 9.544151 30 C 5.868156 8.211951 7.959614 12.727801 9.090934 31 C 4.526453 6.850058 6.606923 11.486447 7.762234 32 H 6.751980 7.919937 7.032503 8.868951 7.123450 33 H 5.723516 7.622179 7.212801 11.277783 8.073477 34 H 2.436187 4.184682 3.169493 7.100533 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826328 2.738690 2.728249 4.582033 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272196 9.761657 6.903005 42 H 7.638113 10.050431 9.625273 13.927484 10.614803 43 H 6.513100 8.771914 8.660999 13.621289 9.867021 44 H 3.381925 5.137862 5.005709 9.878817 6.125891 45 H 2.550381 3.917347 3.530027 8.124263 4.475603 46 H 2.764064 4.794659 4.184803 8.566129 5.079882 47 H 2.689894 4.481079 4.392496 9.426415 5.577320 48 H 3.434239 5.704172 5.400074 10.234686 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033769 9.075254 9.029447 7.920559 6.709408 27 C 8.700369 9.608569 9.363335 8.141111 7.055687 28 C 10.083182 10.991809 10.722638 9.478817 8.417627 29 C 10.843155 11.851447 11.708760 10.519760 9.377264 30 C 10.324441 11.432515 11.452548 10.358164 9.126906 31 C 8.970358 10.102088 10.183127 9.140833 7.877983 32 H 7.901985 8.349400 8.074897 7.306878 6.800037 33 H 9.095417 10.057619 10.110035 9.201433 8.145129 34 H 5.110571 6.003477 5.847815 4.729493 3.537611 35 H 6.800731 8.070150 8.398354 7.541225 6.166402 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253183 9.046732 8.670195 7.395975 6.411857 42 H 11.920644 12.917983 12.746563 11.537082 10.416436 43 H 11.053940 12.214231 12.317440 11.269095 10.005229 44 H 7.092559 8.250075 8.560366 7.781444 6.545145 45 H 5.418962 6.519368 6.815954 6.094619 4.903527 46 H 6.435293 7.421501 7.300188 6.144108 4.914719 47 H 6.773068 7.928174 8.083026 7.119450 5.808724 48 H 7.826872 8.928791 8.928322 7.816193 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632353 5.619134 6.445079 7.211817 7.222879 33 H 3.133955 3.638454 4.047248 4.051565 3.593592 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207200 37 H 8.337180 9.144807 10.514348 11.160466 10.517356 38 H 10.054495 10.633245 12.018594 12.848763 12.383750 39 H 8.143534 8.179327 9.463127 10.596755 10.577017 40 H 5.888147 6.118074 7.457760 8.466644 8.308295 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921159 4.976793 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321165 3.652281 4.735101 5.441109 5.223926 47 H 4.005067 4.724221 5.637666 5.959449 5.405799 48 H 2.663180 3.187431 3.925586 4.235473 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483076 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432177 4.992601 4.943485 0.000000 35 H 2.826885 7.117659 4.779481 3.483024 0.000000 36 H 7.847483 8.722834 8.547660 5.226740 5.203741 37 H 9.140215 8.363587 9.278198 5.640291 6.814236 38 H 11.037443 9.107726 10.902324 7.027929 8.939598 39 H 9.436740 7.355993 9.471103 5.015989 8.079455 40 H 7.118484 6.432106 7.550313 2.749112 5.623592 41 H 3.368667 5.273168 4.193620 3.168537 4.519165 42 H 3.389583 7.994748 4.818586 6.929467 6.058257 43 H 2.135477 8.013868 4.107963 6.553553 4.569801 44 H 2.800644 5.152355 2.688981 3.638212 2.564081 45 H 4.101926 4.590909 3.792124 2.551068 3.022428 46 H 4.247333 7.394409 6.229634 2.649470 3.061933 47 H 4.426932 8.580166 6.823556 3.884174 2.514479 48 H 3.065673 7.872796 5.720526 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306863 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761545 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808568 10.093135 7.332189 5.429194 42 H 11.086560 12.243679 13.920546 11.572749 9.485730 43 H 9.717748 11.163454 13.134129 11.540356 9.228547 44 H 6.028959 7.106443 9.059740 8.294967 6.099190 45 H 4.822904 5.523245 7.340159 6.664978 4.587923 46 H 5.806160 6.871096 8.446843 6.371394 4.035793 47 H 5.371786 6.958770 8.857351 7.538848 5.152522 48 H 6.700825 8.106803 9.918429 8.081795 5.696710 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976518 4.522263 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491172 6.396892 6.059442 4.762528 4.399947 47 H 4.892507 6.874093 5.986096 4.910842 4.820452 48 H 3.549986 5.132955 4.547083 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918791343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000016 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3145 1518. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3102. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2451 1407. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000067 -0.000000331 -0.000000354 2 9 0.000000139 0.000000424 0.000000192 3 9 0.000000389 0.000001064 0.000000314 4 8 0.000000087 0.000000260 -0.000000041 5 7 -0.000000028 0.000000132 0.000000580 6 7 -0.000000117 -0.000000084 0.000000555 7 7 -0.000000038 0.000000216 0.000000872 8 7 -0.000000008 -0.000000216 -0.000000219 9 7 -0.000000389 -0.000001085 -0.000000537 10 6 -0.000000145 0.000000085 0.000000847 11 6 -0.000000005 0.000000214 0.000000734 12 6 -0.000000017 0.000000078 0.000000333 13 6 0.000000097 0.000000225 0.000000100 14 6 0.000000076 0.000000089 -0.000000173 15 6 0.000000177 0.000000316 -0.000000402 16 6 -0.000000086 -0.000000047 -0.000000239 17 6 -0.000000116 -0.000000506 -0.000000427 18 6 -0.000000129 -0.000000499 -0.000000351 19 6 -0.000000226 -0.000001047 -0.000000396 20 6 -0.000000193 -0.000000584 -0.000000427 21 6 -0.000000297 -0.000000841 -0.000000457 22 6 -0.000000431 -0.000000949 -0.000000446 23 6 -0.000000297 -0.000000845 -0.000000495 24 6 -0.000000170 -0.000000570 -0.000000506 25 6 -0.000000162 -0.000000444 -0.000000392 26 6 0.000000216 0.000000468 0.000000176 27 6 0.000000245 0.000000658 0.000000216 28 6 0.000000345 0.000000895 0.000000286 29 6 0.000000350 0.000000982 0.000000368 30 6 0.000000273 0.000000821 0.000000356 31 6 0.000000165 0.000000606 0.000000242 32 1 -0.000000142 -0.000000012 0.000000886 33 1 0.000000047 0.000000364 0.000000783 34 1 -0.000000013 0.000000019 0.000000003 35 1 0.000000105 0.000000158 -0.000000094 36 1 -0.000000236 -0.000000725 -0.000000503 37 1 -0.000000341 -0.000000978 -0.000000421 38 1 -0.000000427 -0.000001202 -0.000000469 39 1 -0.000000119 -0.000000486 -0.000000429 40 1 -0.000000039 -0.000000259 -0.000000362 41 1 0.000000228 0.000000602 0.000000162 42 1 0.000000424 0.000001175 0.000000426 43 1 0.000000306 0.000000870 0.000000386 44 1 -0.000000014 0.000000067 0.000000395 45 1 -0.000000085 -0.000000144 0.000000249 46 1 0.000000206 0.000000305 -0.000000430 47 1 0.000000198 0.000000257 -0.000000567 48 1 0.000000262 0.000000502 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001202 RMS 0.000000451 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 0.000000030 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 1.32D-11 DEPred=-3.29D-12 R=-4.01D+00 Trust test=-4.01D+00 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.85444733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -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 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.664941D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974696 6.690764 2 9 0 -2.005714 10.809887 2.800682 3 9 0 2.376883 9.376343 -0.045204 4 8 0 1.082203 8.429158 4.468247 5 7 0 1.113724 11.197466 5.094416 6 7 0 2.110727 10.925708 5.960575 7 7 0 2.709674 12.600567 4.564302 8 7 0 -0.487485 7.381429 6.489833 9 7 0 3.762024 4.214159 11.976205 10 6 0 3.041270 11.791817 5.602527 11 6 0 1.488462 12.192836 4.270737 12 6 0 -0.111225 10.433396 5.111895 13 6 0 -0.056027 9.193829 4.178893 14 6 0 -1.351086 8.339120 4.375556 15 6 0 -1.359637 7.114140 3.454093 16 6 0 -1.472871 7.892055 5.805474 17 6 0 -2.183145 7.278347 8.048183 18 6 0 -0.863338 7.033941 7.768630 19 6 0 2.979136 4.695365 11.264639 20 6 0 0.124099 6.441115 8.680367 21 6 0 -0.114192 6.366089 10.060064 22 6 0 0.815952 5.792529 10.910347 23 6 0 2.015209 5.286087 10.390443 24 6 0 2.268737 5.363321 9.014989 25 6 0 1.329045 5.936214 8.173048 26 6 0 0.063084 9.648904 2.729764 27 6 0 1.179771 9.297355 1.971190 28 6 0 1.290968 9.730390 0.659123 29 6 0 0.322973 10.513901 0.051132 30 6 0 -0.795760 10.871922 0.795766 31 6 0 -0.904815 10.438425 2.106542 32 1 0 3.992240 11.844992 6.115378 33 1 0 0.847749 12.585379 3.493320 34 1 0 0.913498 7.994716 5.326203 35 1 0 -2.211899 8.970714 4.138447 36 1 0 -2.733200 7.070682 8.954778 37 1 0 -1.027600 6.774979 10.479590 38 1 0 0.624862 5.741240 11.976801 39 1 0 3.197448 4.972051 8.613622 40 1 0 1.520221 5.990336 7.107176 41 1 0 1.956273 8.687227 2.415419 42 1 0 0.444783 10.833869 -0.977527 43 1 0 -1.585663 11.482751 0.372733 44 1 0 -0.939446 11.086312 4.830999 45 1 0 -0.257528 10.108592 6.143625 46 1 0 -0.475114 6.499510 3.636292 47 1 0 -2.250843 6.507578 3.634412 48 1 0 -1.360417 7.421571 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907968 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240740 4.790052 0.000000 5 N 5.436661 3.891314 5.597120 2.838417 0.000000 6 N 5.915076 5.190705 6.208120 3.085071 1.348369 7 N 7.622595 5.343385 5.635061 4.478676 2.190152 8 N 2.553890 5.260150 7.408845 2.765585 4.367287 9 N 9.343900 12.687027 13.156027 9.017599 10.155742 10 C 7.197943 5.855473 6.178413 4.053641 2.080111 11 C 6.593031 4.035204 5.229653 3.790689 1.345227 12 C 4.083231 3.012066 5.822689 2.419818 1.443817 13 C 4.030934 2.883121 4.878049 1.401433 2.494205 14 C 2.844725 3.002242 5.875092 2.436718 3.842160 15 C 3.713296 3.808269 5.596805 2.953027 5.047944 16 C 1.735557 4.222137 7.159201 2.933439 4.256974 17 C 1.713547 6.327679 9.523568 4.980241 5.912156 18 C 2.541054 6.343760 8.777350 4.077289 5.328709 19 C 8.184604 11.570422 12.255073 7.983139 9.155803 20 C 3.980310 7.628431 9.477668 4.755232 6.038317 21 C 4.696554 8.719164 10.834368 6.079147 7.036167 22 C 6.070422 9.944966 11.632039 6.965871 7.945255 23 C 6.760363 10.211986 11.214443 6.769180 7.987802 24 C 6.292556 9.303420 9.909750 5.610711 7.123356 25 C 4.977692 7.983460 8.970626 4.472276 6.099600 26 C 5.258510 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645483 3.656409 28 C 7.586999 4.076727 1.341878 4.030659 4.674992 29 C 7.831497 3.615303 2.349865 4.943025 5.150463 30 C 6.916897 2.342547 3.606890 4.793846 4.714923 31 C 5.596670 1.353438 4.065411 3.682804 3.684839 32 H 7.980651 6.930664 6.830548 4.780092 3.122100 33 H 6.782823 3.431380 5.015707 4.275467 2.135545 34 H 4.110054 4.777577 5.736062 0.976366 3.217363 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237664 10.603240 6.044147 6.836049 37 H 4.420603 8.729422 11.363489 6.582083 7.289977 38 H 6.768008 10.807972 12.681173 7.988269 8.796397 39 H 7.118213 9.743895 9.749173 5.797411 7.448658 40 H 4.920741 7.362484 7.959614 3.619897 5.597379 41 H 6.556613 4.511258 2.589683 2.246042 3.766725 42 H 8.865274 4.503374 2.593572 5.987103 6.119492 43 H 7.356768 2.554236 4.507039 5.763260 5.446317 44 H 4.151765 2.309875 6.139983 3.358440 2.072981 45 H 3.489192 3.837087 6.765938 2.724384 2.041279 46 H 4.206828 4.649766 5.473889 2.615517 5.169267 47 H 3.464307 4.389197 6.571547 3.936616 5.953736 48 H 4.608592 3.471784 4.877948 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162940 11.241690 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927948 0.000000 11 C 2.201903 1.320524 5.654943 11.322659 2.084632 12 C 2.428929 3.599160 3.369686 10.039906 3.467600 13 C 3.296758 4.404940 2.968399 10.008631 4.285968 14 C 4.602920 5.889425 2.476519 10.046346 5.720084 15 C 5.731835 6.920458 3.169828 10.357012 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968819 17 C 6.008218 8.025156 2.305286 7.756522 7.324422 18 C 5.221109 7.349929 1.377438 6.859216 6.524979 19 C 8.228268 10.366260 6.483146 1.162239 9.078711 20 C 5.608523 7.846403 2.461030 5.390397 6.827371 21 C 6.522745 8.777604 3.730525 4.829850 7.698383 22 C 7.247497 9.497782 4.874885 3.508083 8.313631 23 C 7.172041 9.376983 5.086128 2.591339 8.142571 24 C 6.347799 8.507689 4.248050 3.509884 7.318966 25 C 5.513721 7.703427 2.867341 4.832066 6.620225 26 C 4.032519 4.368327 4.425232 11.345276 4.659875 27 C 4.408333 4.469456 5.183497 11.515521 4.782689 28 C 5.496014 5.049857 6.532816 12.830092 5.634738 29 C 6.187663 5.515362 7.205976 13.918376 6.311909 30 C 5.926703 5.429377 6.685878 13.787727 6.218838 31 C 4.917775 4.876471 5.360282 12.567065 5.442900 32 H 2.099795 2.149816 6.334947 9.624547 1.081753 33 H 3.230629 2.148021 6.151669 12.269053 3.144841 34 H 3.229008 5.002060 1.921693 8.162674 4.361392 35 H 5.082052 6.130176 3.320910 10.942716 6.139864 36 H 6.876780 8.915199 3.348993 7.712113 8.177482 37 H 6.891962 9.104687 4.071568 5.633663 8.093832 38 H 8.079695 10.312223 5.833897 3.489092 9.114816 39 H 6.607998 8.650385 4.888180 3.492866 7.456560 40 H 5.101106 7.181654 2.519352 5.646940 6.183424 41 H 4.195567 4.527642 4.927262 10.708768 4.579667 42 H 7.135900 6.242021 8.279488 14.920584 7.138383 43 H 6.722914 6.104808 7.446189 14.699345 6.989619 44 H 3.256576 3.959819 4.084379 10.971977 4.115712 45 H 2.511935 4.184315 2.758651 9.215212 3.742740 46 H 5.628507 6.944564 2.986742 9.629659 6.651281 47 H 6.629796 7.911759 3.467921 10.535647 7.733247 48 H 6.080013 6.931679 4.176794 11.319266 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542724 1.564091 0.000000 15 C 5.879773 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204304 4.782152 4.813014 3.912256 4.670203 18 C 6.661863 4.379522 4.266506 3.668016 4.343728 19 C 10.360929 8.962789 8.925032 8.915562 9.256352 20 C 7.374864 5.359821 5.279502 4.930516 5.474338 21 C 8.368739 6.405261 6.525923 6.142995 6.763843 22 C 9.246655 7.484608 7.592211 7.340619 7.878806 23 C 9.242913 7.673303 7.625209 7.538688 7.927441 24 C 8.352187 6.826714 6.592810 6.594152 6.866879 25 C 7.375552 5.627583 5.337018 5.232400 5.557433 26 C 3.298165 2.514032 1.523567 2.534569 2.995633 27 C 3.710393 3.580682 2.532167 3.620004 3.662516 28 C 4.375659 4.720968 3.806714 4.767385 4.656429 29 C 4.688524 5.079994 4.350247 5.121796 5.096047 30 C 4.363245 4.392023 3.848214 4.420223 4.637412 31 C 3.672802 3.108369 2.562050 3.123246 3.615747 32 H 3.129313 4.453988 5.212208 6.623387 7.622729 33 H 1.081193 2.858399 3.576231 4.862503 5.899878 34 H 4.366784 2.653892 1.922022 2.480057 3.073655 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123985 5.740240 5.872315 4.948580 5.669753 37 H 8.615892 6.560176 6.818619 6.309549 7.041512 38 H 10.087235 8.347759 8.555194 8.272380 8.857745 39 H 8.597733 7.282561 6.933637 7.070185 7.209459 40 H 6.820366 5.136491 4.617550 4.606836 4.785555 41 H 3.993789 3.820293 2.723204 3.860303 3.814277 42 H 5.520900 6.127853 5.434079 6.172878 6.060658 43 H 5.014868 5.072945 4.697425 5.095099 5.350759 44 H 2.726357 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176594 2.730012 4.173125 46 H 6.055750 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451889 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752083 10.290043 6.760422 27 C 4.869611 7.232941 6.550393 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959616 12.727804 9.090936 31 C 4.526454 6.850060 6.606926 11.486451 7.762237 32 H 6.751978 7.919935 7.032503 8.868959 7.123452 33 H 5.723515 7.622184 7.212805 11.277789 8.073481 34 H 2.436185 4.184681 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032293 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761655 6.903003 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513102 8.771917 8.661001 13.621292 9.867023 44 H 3.381926 5.137865 5.005714 9.878826 6.125897 45 H 2.550381 3.917350 3.530032 8.124273 4.475610 46 H 2.764064 4.794657 4.184800 8.566123 5.079878 47 H 2.689893 4.481076 4.392492 9.426408 5.577314 48 H 3.434239 5.704170 5.400072 10.234682 6.522220 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033778 9.075262 9.029449 7.920554 6.709401 27 C 8.700375 9.608574 9.363335 8.141103 7.055678 28 C 10.083188 10.991815 10.722637 9.478809 8.417618 29 C 10.843163 11.851454 11.708760 10.519753 9.377256 30 C 10.324451 11.432524 11.452551 10.358159 9.126900 31 C 8.970369 10.102098 10.183130 9.140829 7.877978 32 H 7.902007 8.349422 8.074903 7.306864 6.800021 33 H 9.095440 10.057640 10.110041 9.201421 8.145115 34 H 5.110578 6.003483 5.847817 4.729488 3.537604 35 H 6.800735 8.070154 8.398355 7.541223 6.166400 36 H 2.928705 4.249048 5.271935 5.285649 4.289517 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253188 9.046736 8.670193 7.395966 6.411848 42 H 11.920651 12.917989 12.746563 11.537074 10.416428 43 H 11.053951 12.214241 12.317444 11.269090 10.005224 44 H 7.092578 8.250093 8.560374 7.781441 6.545140 45 H 5.418982 6.519387 6.815963 6.094616 4.903521 46 H 6.435287 7.421493 7.300182 6.144105 4.914718 47 H 6.773057 7.928163 8.083019 7.119448 5.808724 48 H 7.826868 8.928786 8.928318 7.816191 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632358 5.619140 6.445086 7.211825 7.222886 33 H 3.133944 3.638437 4.047231 4.051552 3.593586 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023515 9.207202 37 H 8.337196 9.144820 10.514360 11.160480 10.517373 38 H 10.054507 10.633255 12.018604 12.848775 12.383763 39 H 8.143523 8.179313 9.463113 10.596742 10.577006 40 H 5.888132 6.118057 7.457744 8.466629 8.308282 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736128 3.983711 4.921160 4.976795 4.043478 45 H 3.459559 4.486997 5.711448 6.133493 5.428808 46 H 3.321164 3.652279 4.735099 5.441107 5.223924 47 H 4.005068 4.724222 5.637666 5.959450 5.405800 48 H 2.663181 3.187433 3.925587 4.235474 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483082 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432177 4.992602 4.943477 0.000000 35 H 2.826886 7.117660 4.779481 3.483022 0.000000 36 H 7.847485 8.722831 8.547666 5.226739 5.203740 37 H 9.140232 8.363622 9.278235 5.640302 6.814243 38 H 11.037457 9.107760 10.902355 7.027938 8.939603 39 H 9.436731 7.355966 9.471078 5.015980 8.079451 40 H 7.118471 6.432071 7.550282 2.749094 5.623587 41 H 3.368667 5.273172 4.193601 3.168536 4.519165 42 H 3.389583 7.994757 4.818573 6.929466 6.058259 43 H 2.135477 8.013875 4.107962 6.553553 4.569803 44 H 2.800647 5.152354 2.688987 3.638212 2.564082 45 H 4.101928 4.590906 3.792127 2.551068 3.022428 46 H 4.247331 7.394410 6.229623 2.649469 3.061933 47 H 4.426932 8.580167 6.823550 3.884171 2.514479 48 H 3.065672 7.872801 5.720518 3.745643 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306852 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761552 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808578 10.093142 7.332174 5.429175 42 H 11.086561 12.243694 13.920557 11.572736 9.485715 43 H 9.717750 11.163472 13.134144 11.540347 9.228535 44 H 6.028962 7.106472 9.059764 8.294956 6.099173 45 H 4.822907 5.523276 7.340185 6.664968 4.587903 46 H 5.806159 6.871088 8.446834 6.371394 4.035797 47 H 5.371782 6.958756 8.857336 7.538849 5.152529 48 H 6.700823 8.106799 9.918424 8.081793 5.696710 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976520 4.522266 0.000000 45 H 4.562972 7.192362 6.079099 1.773114 0.000000 46 H 3.491171 6.396890 6.059440 4.762528 4.399947 47 H 4.892508 6.874094 5.986096 4.910843 4.820451 48 H 3.549988 5.132955 4.547082 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917372266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000021 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2208 1157. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000113 -0.000000291 -0.000000361 2 9 0.000000155 0.000000403 0.000000283 3 9 0.000000414 0.000001054 0.000000298 4 8 0.000000049 0.000000121 0.000000155 5 7 -0.000000022 0.000000038 0.000000522 6 7 -0.000000133 0.000000037 0.000000557 7 7 -0.000000034 0.000000288 0.000000952 8 7 -0.000000122 -0.000000188 -0.000000332 9 7 -0.000000357 -0.000001097 -0.000000509 10 6 -0.000000057 -0.000000041 0.000000789 11 6 -0.000000089 0.000000244 0.000000797 12 6 -0.000000021 0.000000030 0.000000300 13 6 0.000000055 0.000000229 0.000000078 14 6 0.000000096 0.000000235 -0.000000140 15 6 0.000000210 0.000000315 -0.000000375 16 6 0.000000129 -0.000000210 -0.000000253 17 6 -0.000000214 -0.000000582 -0.000000402 18 6 -0.000000120 -0.000000406 -0.000000410 19 6 -0.000000483 -0.000000898 -0.000000633 20 6 -0.000000185 -0.000000599 -0.000000353 21 6 -0.000000279 -0.000000866 -0.000000381 22 6 -0.000000212 -0.000001024 -0.000000489 23 6 -0.000000259 -0.000000863 -0.000000411 24 6 -0.000000205 -0.000000613 -0.000000327 25 6 -0.000000076 -0.000000504 -0.000000402 26 6 0.000000140 0.000000518 0.000000179 27 6 0.000000223 0.000000665 0.000000213 28 6 0.000000317 0.000000902 0.000000316 29 6 0.000000357 0.000000995 0.000000344 30 6 0.000000304 0.000000811 0.000000333 31 6 0.000000244 0.000000531 0.000000299 32 1 -0.000000132 -0.000000012 0.000000883 33 1 0.000000033 0.000000386 0.000000770 34 1 0.000000078 0.000000080 -0.000000141 35 1 0.000000070 0.000000174 -0.000000133 36 1 -0.000000215 -0.000000723 -0.000000479 37 1 -0.000000331 -0.000000924 -0.000000425 38 1 -0.000000415 -0.000001154 -0.000000506 39 1 -0.000000166 -0.000000496 -0.000000431 40 1 -0.000000075 -0.000000268 -0.000000376 41 1 0.000000224 0.000000603 0.000000138 42 1 0.000000426 0.000001177 0.000000426 43 1 0.000000298 0.000000877 0.000000398 44 1 -0.000000030 0.000000088 0.000000338 45 1 -0.000000113 -0.000000128 0.000000226 46 1 0.000000180 0.000000315 -0.000000432 47 1 0.000000193 0.000000262 -0.000000561 48 1 0.000000265 0.000000512 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001177 RMS 0.000000451 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 0.000000034 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= -4.46D-11 DEPred=-5.66D-12 R= 7.87D+00 Trust test= 7.87D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.87223733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 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-0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 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 0.000012 0.000004 NO Predicted change in Energy=-5.292895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974688 6.690759 2 9 0 -2.005712 10.809887 2.800687 3 9 0 2.376883 9.376350 -0.045205 4 8 0 1.082204 8.429154 4.468245 5 7 0 1.113723 11.197462 5.094419 6 7 0 2.110730 10.925699 5.960572 7 7 0 2.709667 12.600572 4.564312 8 7 0 -0.487484 7.381424 6.489829 9 7 0 3.762025 4.214170 11.976210 10 6 0 3.041270 11.791812 5.602527 11 6 0 1.488455 12.192841 4.270748 12 6 0 -0.111225 10.433391 5.111896 13 6 0 -0.056026 9.193826 4.178893 14 6 0 -1.351085 8.339116 4.375553 15 6 0 -1.359635 7.114137 3.454087 16 6 0 -1.472871 7.892048 5.805470 17 6 0 -2.183146 7.278340 8.048179 18 6 0 -0.863339 7.033937 7.768626 19 6 0 2.979136 4.695373 11.264642 20 6 0 0.124099 6.441114 8.680365 21 6 0 -0.114183 6.366110 10.060065 22 6 0 0.815961 5.792553 10.910350 23 6 0 2.015209 5.286092 10.390445 24 6 0 2.268728 5.363304 9.014988 25 6 0 1.329036 5.936194 8.173045 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179772 9.297357 1.971190 28 6 0 1.290969 9.730396 0.659124 29 6 0 0.322973 10.513908 0.051134 30 6 0 -0.795759 10.871927 0.795770 31 6 0 -0.904813 10.438426 2.106545 32 1 0 3.992242 11.844986 6.115376 33 1 0 0.847738 12.585390 3.493338 34 1 0 0.913500 7.994712 5.326201 35 1 0 -2.211898 8.970710 4.138444 36 1 0 -2.733201 7.070674 8.954773 37 1 0 -1.027584 6.775017 10.479591 38 1 0 0.624878 5.741282 11.976805 39 1 0 3.197432 4.972019 8.613620 40 1 0 1.520206 5.990300 7.107171 41 1 0 1.956274 8.687227 2.415416 42 1 0 0.444783 10.833879 -0.977524 43 1 0 -1.585662 11.482757 0.372740 44 1 0 -0.939446 11.086306 4.831000 45 1 0 -0.257529 10.108585 6.143626 46 1 0 -0.475113 6.499507 3.636286 47 1 0 -2.250842 6.507577 3.634403 48 1 0 -1.360414 7.421571 2.405469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436661 3.891310 5.597121 2.838419 0.000000 6 N 5.915078 5.190701 6.208114 3.085067 1.348369 7 N 7.622595 5.343381 5.635069 4.478682 2.190152 8 N 2.553890 5.260147 7.408846 2.765585 4.367286 9 N 9.343899 12.687021 13.156030 9.017598 10.155733 10 C 7.197945 5.855468 6.178410 4.053641 2.080111 11 C 6.593029 4.035200 5.229664 3.790697 1.345227 12 C 4.083230 3.012063 5.822690 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875092 2.436718 3.842160 15 C 3.713296 3.808269 5.596805 2.953026 5.047944 16 C 1.735558 4.222135 7.159201 2.933439 4.256974 17 C 1.713547 6.327676 9.523569 4.980241 5.912153 18 C 2.541054 6.343756 8.777351 4.077289 5.328706 19 C 8.184603 11.570416 12.255076 7.983137 9.155795 20 C 3.980310 7.628427 9.477670 4.755231 6.038312 21 C 4.696555 8.719151 10.834363 6.079140 7.036146 22 C 6.070422 9.944954 11.632036 6.965865 7.945235 23 C 6.760362 10.211980 11.214446 6.769179 7.987794 24 C 6.292555 9.303421 9.909759 5.610717 7.123363 25 C 4.977691 7.983462 8.970635 4.472284 6.099610 26 C 5.258509 2.373359 3.623314 2.355569 3.015537 27 C 6.417899 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030660 4.674992 29 C 7.831495 3.615303 2.349865 4.943025 5.150462 30 C 6.916895 2.342547 3.606890 4.793846 4.714921 31 C 5.596668 1.353438 4.065411 3.682803 3.684836 32 H 7.980654 6.930659 6.830542 4.780091 3.122100 33 H 6.782819 3.431378 5.015726 4.275478 2.135545 34 H 4.110056 4.777576 5.736063 0.976365 3.217363 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237661 10.603240 6.044147 6.836047 37 H 4.420604 8.729403 11.363479 6.582071 7.289945 38 H 6.768008 10.807956 12.681166 7.988259 8.796369 39 H 7.118211 9.743901 9.749189 5.797422 7.448675 40 H 4.920739 7.362494 7.959630 3.619915 5.597405 41 H 6.556614 4.511258 2.589683 2.246043 3.766727 42 H 8.865272 4.503374 2.593573 5.987103 6.119491 43 H 7.356766 2.554236 4.507039 5.763260 5.446314 44 H 4.151764 2.309871 6.139981 3.358440 2.072980 45 H 3.489191 3.837083 6.765939 2.724385 2.041280 46 H 4.206827 4.649767 5.473891 2.615517 5.169268 47 H 3.464307 4.389197 6.571546 3.936616 5.953736 48 H 4.608592 3.471786 4.877946 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416300 0.000000 9 N 9.162931 11.241683 7.628250 0.000000 10 C 1.320702 1.357182 5.717599 9.927940 0.000000 11 C 2.201903 1.320524 5.654944 11.322652 2.084632 12 C 2.428929 3.599160 3.369684 10.039899 3.467600 13 C 3.296755 4.404943 2.968397 10.008628 4.285967 14 C 4.602918 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920461 3.169829 10.357017 6.772326 16 C 4.697796 6.419057 1.303868 8.888698 5.968820 17 C 6.008219 8.025154 2.305287 7.756521 7.324422 18 C 5.221107 7.349927 1.377438 6.859215 6.524977 19 C 8.228259 10.366253 6.483145 1.162239 9.078703 20 C 5.608518 7.846399 2.461030 5.390396 6.827367 21 C 6.522724 8.777582 3.730523 4.829849 7.698361 22 C 7.247477 9.497760 4.874884 3.508082 8.313609 23 C 7.172033 9.376977 5.086127 2.591338 8.142564 24 C 6.347807 8.507702 4.248052 3.509883 7.318977 25 C 5.513732 7.703443 2.867343 4.832066 6.620240 26 C 4.032514 4.368330 4.425231 11.345273 4.659872 27 C 4.408327 4.469462 5.183497 11.515522 4.782687 28 C 5.496008 5.049862 6.532816 12.830093 5.634734 29 C 6.187657 5.515364 7.205976 13.918376 6.311905 30 C 5.926697 5.429377 6.685877 13.787725 6.218834 31 C 4.917770 4.876470 5.360281 12.567061 5.442896 32 H 2.099795 2.149816 6.334946 9.624538 1.081753 33 H 3.230629 2.148021 6.151670 12.269047 3.144841 34 H 3.229005 5.002064 1.921694 8.162672 4.361391 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876781 8.915197 3.348994 7.712111 8.177482 37 H 6.891931 9.104651 4.071564 5.633663 8.093797 38 H 8.079666 10.312190 5.833895 3.489092 9.114784 39 H 6.608017 8.650412 4.888183 3.492865 7.456584 40 H 5.101134 7.181688 2.519356 5.646940 6.183456 41 H 4.195562 4.527651 4.927263 10.708770 4.579667 42 H 7.135894 6.242022 8.279488 14.920585 7.138379 43 H 6.722908 6.104805 7.446188 14.699341 6.989613 44 H 3.256578 3.959817 4.084377 10.971969 4.115712 45 H 2.511939 4.184314 2.758649 9.215204 3.742742 46 H 5.628504 6.944570 2.986743 9.629664 6.651282 47 H 6.629794 7.911761 3.467923 10.535654 7.733247 48 H 6.080009 6.931682 4.176794 11.319270 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879778 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204301 4.782150 4.813013 3.912257 4.670205 18 C 6.661860 4.379518 4.266505 3.668016 4.343730 19 C 10.360922 8.962782 8.925028 8.915561 9.256356 20 C 7.374859 5.359815 5.279500 4.930516 5.474342 21 C 8.368717 6.405244 6.525913 6.142992 6.763848 22 C 9.246634 7.484592 7.592203 7.340617 7.878811 23 C 9.242907 7.673296 7.625206 7.538688 7.927445 24 C 8.352198 6.826718 6.592814 6.594154 6.866881 25 C 7.375566 5.627590 5.337024 5.232403 5.557434 26 C 3.298170 2.514032 1.523566 2.534569 2.995633 27 C 3.710402 3.580682 2.532167 3.620004 3.662516 28 C 4.375668 4.720967 3.806714 4.767384 4.656429 29 C 4.688529 5.079993 4.350247 5.121795 5.096047 30 C 4.363246 4.392021 3.848213 4.420222 4.637412 31 C 3.672803 3.108367 2.562049 3.123245 3.615748 32 H 3.129314 4.453988 5.212206 6.623386 7.622728 33 H 1.081194 2.858399 3.576239 4.862506 5.899885 34 H 4.366789 2.653892 1.922023 2.480059 3.073657 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123980 5.740237 5.872314 4.948580 5.669755 37 H 8.615857 6.560149 6.818604 6.309544 7.041517 38 H 10.087204 8.347737 8.555182 8.272377 8.857751 39 H 8.597756 7.282572 6.933646 7.070189 7.209461 40 H 6.820397 5.136511 4.617564 4.606841 4.785553 41 H 3.993800 3.820294 2.723205 3.860303 3.814276 42 H 5.520905 6.127852 5.434079 6.172877 6.060658 43 H 5.014867 5.072942 4.697424 5.095097 5.350760 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055757 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716314 1.402132 22 C 5.975486 4.403888 3.772467 2.451255 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290041 6.760420 27 C 4.869611 7.232941 6.550393 10.525408 7.367877 28 C 6.123986 8.525267 7.902971 11.860792 8.747644 29 C 6.573552 8.983443 8.548521 12.909427 9.544151 30 C 5.868156 8.211951 7.959614 12.727802 9.090934 31 C 4.526453 6.850058 6.606923 11.486447 7.762234 32 H 6.751979 7.919936 7.032502 8.868951 7.123449 33 H 5.723517 7.622179 7.212802 11.277783 8.073477 34 H 2.436187 4.184682 3.169493 7.100533 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738690 2.728249 4.582033 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272196 9.761657 6.903005 42 H 7.638113 10.050431 9.625273 13.927484 10.614803 43 H 6.513100 8.771914 8.660998 13.621289 9.867021 44 H 3.381925 5.137862 5.005710 9.878819 6.125891 45 H 2.550381 3.917347 3.530027 8.124265 4.475604 46 H 2.764064 4.794659 4.184802 8.566128 5.079882 47 H 2.689894 4.481079 4.392496 9.426415 5.577320 48 H 3.434239 5.704172 5.400074 10.234686 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033770 9.075254 9.029448 7.920559 6.709408 27 C 8.700369 9.608569 9.363335 8.141111 7.055686 28 C 10.083182 10.991810 10.722638 9.478817 8.417626 29 C 10.843155 11.851447 11.708760 10.519760 9.377263 30 C 10.324441 11.432516 11.452549 10.358164 9.126906 31 C 8.970359 10.102089 10.183127 9.140832 7.877983 32 H 7.901985 8.349400 8.074897 7.306877 6.800036 33 H 9.095418 10.057620 10.110035 9.201432 8.145128 34 H 5.110572 6.003477 5.847816 4.729493 3.537611 35 H 6.800731 8.070150 8.398354 7.541225 6.166402 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253183 9.046732 8.670195 7.395975 6.411857 42 H 11.920644 12.917983 12.746563 11.537081 10.416436 43 H 11.053940 12.214232 12.317441 11.269094 10.005229 44 H 7.092561 8.250077 8.560367 7.781445 6.545146 45 H 5.418963 6.519369 6.815955 6.094620 4.903527 46 H 6.435293 7.421500 7.300187 6.144107 4.914719 47 H 6.773068 7.928174 8.083026 7.119450 5.808724 48 H 7.826872 8.928791 8.928322 7.816193 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632354 5.619135 6.445080 7.211818 7.222880 33 H 3.133955 3.638453 4.047248 4.051565 3.593593 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023514 9.207200 37 H 8.337181 9.144808 10.514348 11.160467 10.517357 38 H 10.054495 10.633246 12.018595 12.848764 12.383751 39 H 8.143533 8.179326 9.463126 10.596755 10.577016 40 H 5.888146 6.118073 7.457759 8.466643 8.308294 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921158 4.976792 4.043474 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321165 3.652281 4.735101 5.441109 5.223926 47 H 4.005067 4.724221 5.637666 5.959449 5.405799 48 H 2.663180 3.187431 3.925586 4.235473 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483077 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432176 4.992600 4.943484 0.000000 35 H 2.826885 7.117659 4.779482 3.483024 0.000000 36 H 7.847483 8.722833 8.547660 5.226740 5.203741 37 H 9.140216 8.363588 9.278200 5.640292 6.814236 38 H 11.037444 9.107727 10.902325 7.027929 8.939598 39 H 9.436740 7.355992 9.471102 5.015989 8.079455 40 H 7.118483 6.432104 7.550312 2.749111 5.623592 41 H 3.368667 5.273169 4.193619 3.168537 4.519165 42 H 3.389583 7.994750 4.818586 6.929467 6.058257 43 H 2.135477 8.013869 4.107964 6.553553 4.569801 44 H 2.800644 5.152355 2.688981 3.638212 2.564082 45 H 4.101926 4.590909 3.792124 2.551069 3.022428 46 H 4.247333 7.394409 6.229634 2.649471 3.061933 47 H 4.426932 8.580166 6.823556 3.884174 2.514479 48 H 3.065672 7.872797 5.720526 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306862 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761545 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808568 10.093135 7.332188 5.429193 42 H 11.086560 12.243680 13.920547 11.572749 9.485730 43 H 9.717748 11.163454 13.134130 11.540356 9.228546 44 H 6.028960 7.106445 9.059742 8.294967 6.099190 45 H 4.822904 5.523247 7.340161 6.664979 4.587922 46 H 5.806160 6.871095 8.446843 6.371394 4.035793 47 H 5.371786 6.958770 8.857350 7.538848 5.152522 48 H 6.700825 8.106803 9.918429 8.081795 5.696710 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976518 4.522262 0.000000 45 H 4.562974 7.192361 6.079096 1.773114 0.000000 46 H 3.491173 6.396892 6.059442 4.762528 4.399947 47 H 4.892507 6.874093 5.986095 4.910842 4.820451 48 H 3.549986 5.132955 4.547083 4.414827 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918807821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000020 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2601 479. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 -0.000000344 -0.000000339 2 9 0.000000095 0.000000443 0.000000208 3 9 0.000000377 0.000001066 0.000000322 4 8 0.000000090 0.000000269 -0.000000054 5 7 -0.000000054 0.000000117 0.000000599 6 7 -0.000000093 -0.000000103 0.000000551 7 7 -0.000000031 0.000000199 0.000000891 8 7 -0.000000015 -0.000000210 -0.000000253 9 7 -0.000000385 -0.000001088 -0.000000534 10 6 -0.000000153 0.000000117 0.000000830 11 6 0.000000026 0.000000237 0.000000726 12 6 -0.000000023 0.000000075 0.000000333 13 6 0.000000097 0.000000220 0.000000099 14 6 0.000000076 0.000000067 -0.000000171 15 6 0.000000181 0.000000322 -0.000000391 16 6 -0.000000067 -0.000000036 -0.000000240 17 6 -0.000000135 -0.000000504 -0.000000413 18 6 -0.000000144 -0.000000493 -0.000000336 19 6 -0.000000229 -0.000001041 -0.000000402 20 6 -0.000000186 -0.000000596 -0.000000421 21 6 -0.000000306 -0.000000832 -0.000000457 22 6 -0.000000440 -0.000000944 -0.000000439 23 6 -0.000000284 -0.000000855 -0.000000471 24 6 -0.000000163 -0.000000574 -0.000000516 25 6 -0.000000179 -0.000000435 -0.000000407 26 6 0.000000218 0.000000461 0.000000194 27 6 0.000000248 0.000000659 0.000000204 28 6 0.000000334 0.000000909 0.000000267 29 6 0.000000359 0.000000971 0.000000381 30 6 0.000000277 0.000000825 0.000000346 31 6 0.000000207 0.000000601 0.000000195 32 1 -0.000000153 -0.000000018 0.000000879 33 1 0.000000038 0.000000367 0.000000782 34 1 -0.000000017 0.000000010 0.000000019 35 1 0.000000103 0.000000162 -0.000000093 36 1 -0.000000230 -0.000000725 -0.000000517 37 1 -0.000000331 -0.000000973 -0.000000422 38 1 -0.000000421 -0.000001193 -0.000000469 39 1 -0.000000118 -0.000000496 -0.000000431 40 1 -0.000000041 -0.000000268 -0.000000364 41 1 0.000000232 0.000000596 0.000000165 42 1 0.000000423 0.000001174 0.000000436 43 1 0.000000308 0.000000871 0.000000388 44 1 -0.000000014 0.000000066 0.000000399 45 1 -0.000000086 -0.000000146 0.000000254 46 1 0.000000204 0.000000307 -0.000000431 47 1 0.000000200 0.000000258 -0.000000568 48 1 0.000000262 0.000000503 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001193 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000026 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= 4.73D-11 DEPred=-5.29D-12 R=-8.94D+00 Trust test=-8.94D+00 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-9.83831222D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 -0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 -0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 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-0.00421 D11 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00000 -0.00000 -1.57247 D15 2.56493 -0.00000 0.00000 -0.00001 -0.00001 2.56492 D16 0.52385 -0.00000 0.00000 -0.00001 -0.00001 0.52385 D17 1.52624 -0.00000 0.00000 -0.00001 -0.00001 1.52623 D18 -0.61956 -0.00000 0.00000 -0.00001 -0.00001 -0.61956 D19 -2.66063 -0.00000 0.00000 -0.00001 -0.00001 -2.66064 D20 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 -0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.401289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974694 6.690763 2 9 0 -2.005713 10.809887 2.800683 3 9 0 2.376884 9.376345 -0.045204 4 8 0 1.082203 8.429157 4.468247 5 7 0 1.113723 11.197465 5.094417 6 7 0 2.110728 10.925705 5.960573 7 7 0 2.709671 12.600569 4.564304 8 7 0 -0.487484 7.381428 6.489832 9 7 0 3.762024 4.214161 11.976206 10 6 0 3.041269 11.791816 5.602526 11 6 0 1.488459 12.192838 4.270740 12 6 0 -0.111225 10.433395 5.111895 13 6 0 -0.056027 9.193828 4.178893 14 6 0 -1.351086 8.339119 4.375555 15 6 0 -1.359636 7.114139 3.454091 16 6 0 -1.472871 7.892053 5.805473 17 6 0 -2.183145 7.278345 8.048182 18 6 0 -0.863338 7.033940 7.768629 19 6 0 2.979136 4.695367 11.264639 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114188 6.366096 10.060064 22 6 0 0.815956 5.792537 10.910348 23 6 0 2.015209 5.286088 10.390443 24 6 0 2.268734 5.363314 9.014988 25 6 0 1.329042 5.936206 8.173047 26 6 0 0.063084 9.648904 2.729765 27 6 0 1.179772 9.297356 1.971191 28 6 0 1.290969 9.730392 0.659124 29 6 0 0.322974 10.513903 0.051132 30 6 0 -0.795759 10.871924 0.795767 31 6 0 -0.904814 10.438425 2.106542 32 1 0 3.992240 11.844991 6.115377 33 1 0 0.847745 12.585383 3.493326 34 1 0 0.913498 7.994715 5.326203 35 1 0 -2.211899 8.970713 4.138447 36 1 0 -2.733200 7.070680 8.954776 37 1 0 -1.027594 6.774992 10.479590 38 1 0 0.624868 5.741254 11.976802 39 1 0 3.197442 4.972039 8.613621 40 1 0 1.520216 5.990323 7.107174 41 1 0 1.956273 8.687227 2.415418 42 1 0 0.444784 10.833871 -0.977526 43 1 0 -1.585663 11.482752 0.372735 44 1 0 -0.939446 11.086310 4.830999 45 1 0 -0.257529 10.108590 6.143625 46 1 0 -0.475113 6.499509 3.636290 47 1 0 -2.250842 6.507578 3.634410 48 1 0 -1.360416 7.421570 2.405473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907968 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240740 4.790052 0.000000 5 N 5.436661 3.891313 5.597120 2.838417 0.000000 6 N 5.915076 5.190704 6.208117 3.085069 1.348369 7 N 7.622595 5.343384 5.635063 4.478678 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367287 9 N 9.343900 12.687026 13.156027 9.017599 10.155740 10 C 7.197944 5.855471 6.178411 4.053641 2.080111 11 C 6.593030 4.035203 5.229656 3.790692 1.345227 12 C 4.083231 3.012065 5.822689 2.419819 1.443817 13 C 4.030934 2.883121 4.878049 1.401433 2.494205 14 C 2.844725 3.002242 5.875092 2.436718 3.842160 15 C 3.713296 3.808269 5.596805 2.953027 5.047944 16 C 1.735557 4.222137 7.159201 2.933438 4.256974 17 C 1.713547 6.327679 9.523569 4.980241 5.912155 18 C 2.541054 6.343760 8.777351 4.077289 5.328708 19 C 8.184604 11.570421 12.255073 7.983138 9.155802 20 C 3.980310 7.628431 9.477668 4.755232 6.038316 21 C 4.696554 8.719161 10.834366 6.079144 7.036160 22 C 6.070422 9.944963 11.632038 6.965869 7.945249 23 C 6.760362 10.211985 11.214443 6.769180 7.987800 24 C 6.292555 9.303421 9.909752 5.610713 7.123359 25 C 4.977691 7.983461 8.970629 4.472279 6.099604 26 C 5.258510 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645483 3.656408 28 C 7.586999 4.076726 1.341878 4.030659 4.674991 29 C 7.831497 3.615303 2.349865 4.943025 5.150462 30 C 6.916896 2.342547 3.606890 4.793846 4.714922 31 C 5.596669 1.353438 4.065411 3.682804 3.684838 32 H 7.980652 6.930663 6.830545 4.780091 3.122100 33 H 6.782821 3.431379 5.015713 4.275471 2.135545 34 H 4.110054 4.777577 5.736062 0.976366 3.217363 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448669 7.237664 10.603240 6.044147 6.836049 37 H 4.420603 8.729417 11.363485 6.582079 7.289966 38 H 6.768008 10.807968 12.681170 7.988265 8.796388 39 H 7.118212 9.743898 9.749178 5.797415 7.448665 40 H 4.920740 7.362488 7.959619 3.619904 5.597389 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865274 4.503374 2.593572 5.987103 6.119491 43 H 7.356768 2.554236 4.507039 5.763260 5.446316 44 H 4.151765 2.309875 6.139982 3.358440 2.072981 45 H 3.489191 3.837086 6.765938 2.724384 2.041279 46 H 4.206828 4.649767 5.473890 2.615517 5.169268 47 H 3.464307 4.389198 6.571547 3.936616 5.953736 48 H 4.608592 3.471785 4.877948 3.352112 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162939 11.241689 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927947 0.000000 11 C 2.201903 1.320524 5.654944 11.322658 2.084632 12 C 2.428929 3.599160 3.369686 10.039905 3.467600 13 C 3.296757 4.404941 2.968398 10.008631 4.285967 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731834 6.920459 3.169828 10.357013 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968819 17 C 6.008219 8.025155 2.305287 7.756522 7.324422 18 C 5.221108 7.349929 1.377438 6.859215 6.524979 19 C 8.228267 10.366259 6.483145 1.162239 9.078710 20 C 5.608522 7.846402 2.461030 5.390397 6.827370 21 C 6.522738 8.777597 3.730524 4.829850 7.698376 22 C 7.247491 9.497775 4.874885 3.508083 8.313624 23 C 7.172040 9.376982 5.086127 2.591339 8.142570 24 C 6.347803 8.507694 4.248051 3.509883 7.318971 25 C 5.513726 7.703434 2.867341 4.832066 6.620232 26 C 4.032517 4.368328 4.425232 11.345275 4.659873 27 C 4.408330 4.469457 5.183497 11.515521 4.782688 28 C 5.496012 5.049858 6.532816 12.830092 5.634736 29 C 6.187660 5.515362 7.205976 13.918376 6.311907 30 C 5.926701 5.429377 6.685878 13.787727 6.218836 31 C 4.917773 4.876470 5.360282 12.567064 5.442899 32 H 2.099795 2.149816 6.334947 9.624546 1.081753 33 H 3.230629 2.148021 6.151669 12.269052 3.144841 34 H 3.229007 5.002061 1.921693 8.162673 4.361392 35 H 5.082051 6.130176 3.320910 10.942715 6.139864 36 H 6.876781 8.915199 3.348994 7.712112 8.177482 37 H 6.891952 9.104675 4.071567 5.633663 8.093820 38 H 8.079686 10.312212 5.833896 3.489092 9.114806 39 H 6.608006 8.650396 4.888181 3.492866 7.456570 40 H 5.101117 7.181667 2.519354 5.646940 6.183437 41 H 4.195565 4.527644 4.927262 10.708768 4.579666 42 H 7.135897 6.242020 8.279488 14.920584 7.138381 43 H 6.722912 6.104806 7.446189 14.699344 6.989617 44 H 3.256577 3.959818 4.084378 10.971975 4.115712 45 H 2.511937 4.184315 2.758651 9.215210 3.742741 46 H 5.628506 6.944565 2.986742 9.629660 6.651281 47 H 6.629795 7.911760 3.467921 10.535648 7.733247 48 H 6.080012 6.931680 4.176794 11.319267 6.978182 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788022 2.542724 1.564091 0.000000 15 C 5.879775 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782151 4.813014 3.912257 4.670203 18 C 6.661862 4.379521 4.266506 3.668016 4.343729 19 C 10.360928 8.962787 8.925031 8.915561 9.256353 20 C 7.374863 5.359819 5.279502 4.930516 5.474339 21 C 8.368732 6.405256 6.525919 6.142994 6.763844 22 C 9.246649 7.484603 7.592208 7.340618 7.878807 23 C 9.242912 7.673301 7.625208 7.538688 7.927442 24 C 8.352192 6.826716 6.592812 6.594152 6.866879 25 C 7.375558 5.627586 5.337020 5.232401 5.557433 26 C 3.298166 2.514032 1.523567 2.534569 2.995633 27 C 3.710395 3.580682 2.532167 3.620004 3.662516 28 C 4.375662 4.720968 3.806714 4.767385 4.656429 29 C 4.688526 5.079993 4.350247 5.121796 5.096048 30 C 4.363245 4.392022 3.848214 4.420223 4.637412 31 C 3.672802 3.108369 2.562050 3.123246 3.615748 32 H 3.129313 4.453988 5.212207 6.623387 7.622729 33 H 1.081194 2.858399 3.576234 4.862504 5.899880 34 H 4.366785 2.653892 1.922022 2.480057 3.073656 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123983 5.740239 5.872315 4.948580 5.669753 37 H 8.615880 6.560167 6.818614 6.309547 7.041513 38 H 10.087225 8.347752 8.555190 8.272379 8.857746 39 H 8.597742 7.282566 6.933641 7.070186 7.209459 40 H 6.820378 5.136499 4.617555 4.606838 4.785553 41 H 3.993792 3.820293 2.723204 3.860303 3.814277 42 H 5.520901 6.127853 5.434079 6.172878 6.060658 43 H 5.014867 5.072944 4.697425 5.095098 5.350760 44 H 2.726356 1.091399 2.187958 2.814949 4.224995 45 H 3.301554 1.091499 2.176595 2.730012 4.173125 46 H 6.055752 4.217260 2.780181 2.167488 1.092404 47 H 6.834433 4.708818 3.511356 2.171037 1.093014 48 H 5.861766 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760421 27 C 4.869611 7.232941 6.550393 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959616 12.727803 9.090936 31 C 4.526454 6.850060 6.606926 11.486450 7.762237 32 H 6.751978 7.919935 7.032503 8.868958 7.123452 33 H 5.723516 7.622182 7.212804 11.277788 8.073480 34 H 2.436185 4.184681 3.169492 7.100535 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777508 4.032291 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761655 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513101 8.771916 8.661001 13.621291 9.867023 44 H 3.381926 5.137864 5.005713 9.878824 6.125895 45 H 2.550381 3.917349 3.530031 8.124271 4.475609 46 H 2.764064 4.794658 4.184801 8.566124 5.079879 47 H 2.689893 4.481077 4.392493 9.426409 5.577315 48 H 3.434239 5.704170 5.400073 10.234683 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033775 9.075259 9.029449 7.920556 6.709404 27 C 8.700373 9.608572 9.363335 8.141106 7.055681 28 C 10.083186 10.991813 10.722637 9.478811 8.417621 29 C 10.843160 11.851451 11.708760 10.519755 9.377258 30 C 10.324448 11.432522 11.452550 10.358160 9.126902 31 C 8.970366 10.102095 10.183129 9.140830 7.877980 32 H 7.902000 8.349416 8.074903 7.306870 6.800027 33 H 9.095433 10.057634 10.110040 9.201426 8.145120 34 H 5.110576 6.003481 5.847817 4.729490 3.537606 35 H 6.800733 8.070153 8.398355 7.541224 6.166400 36 H 2.928707 4.249049 5.271935 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253186 9.046734 8.670193 7.395969 6.411851 42 H 11.920649 12.917987 12.746563 11.537076 10.416431 43 H 11.053948 12.214239 12.317443 11.269092 10.005226 44 H 7.092573 8.250088 8.560372 7.781443 6.545142 45 H 5.418976 6.519382 6.815961 6.094618 4.903524 46 H 6.435288 7.421495 7.300183 6.144105 4.914718 47 H 6.773060 7.928166 8.083020 7.119447 5.808723 48 H 7.826869 8.928788 8.928319 7.816191 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632356 5.619137 6.445083 7.211822 7.222884 33 H 3.133948 3.638442 4.047236 4.051557 3.593588 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295013 8.309026 9.596138 10.023515 9.207202 37 H 8.337191 9.144815 10.514356 11.160476 10.517368 38 H 10.054503 10.633252 12.018600 12.848771 12.383759 39 H 8.143527 8.179317 9.463117 10.596746 10.577009 40 H 5.888137 6.118063 7.457749 8.466633 8.308286 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043477 45 H 3.459559 4.486998 5.711448 6.133493 5.428808 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005068 4.724222 5.637667 5.959450 5.405800 48 H 2.663181 3.187433 3.925587 4.235474 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483080 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432177 4.992602 4.943479 0.000000 35 H 2.826886 7.117660 4.779481 3.483022 0.000000 36 H 7.847485 8.722832 8.547664 5.226739 5.203740 37 H 9.140227 8.363611 9.278223 5.640298 6.814241 38 H 11.037453 9.107750 10.902346 7.027935 8.939601 39 H 9.436734 7.355977 9.471087 5.015983 8.079452 40 H 7.118476 6.432084 7.550293 2.749100 5.623588 41 H 3.368667 5.273170 4.193606 3.168536 4.519165 42 H 3.389583 7.994753 4.818577 6.929466 6.058259 43 H 2.135477 8.013873 4.107962 6.553553 4.569803 44 H 2.800647 5.152354 2.688985 3.638212 2.564082 45 H 4.101927 4.590907 3.792126 2.551068 3.022428 46 H 4.247332 7.394410 6.229627 2.649469 3.061933 47 H 4.426933 8.580167 6.823552 3.884172 2.514479 48 H 3.065672 7.872799 5.720521 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306856 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761549 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808574 10.093139 7.332178 5.429181 42 H 11.086561 12.243689 13.920553 11.572740 9.485720 43 H 9.717750 11.163466 13.134140 11.540350 9.228539 44 H 6.028962 7.106463 9.059757 8.294961 6.099179 45 H 4.822906 5.523266 7.340177 6.664972 4.587911 46 H 5.806159 6.871090 8.446837 6.371393 4.035795 47 H 5.371783 6.958760 8.857340 7.538847 5.152525 48 H 6.700824 8.106800 9.918425 8.081793 5.696709 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976520 4.522266 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491172 6.396891 6.059441 4.762528 4.399947 47 H 4.892508 6.874094 5.986096 4.910843 4.820451 48 H 3.549988 5.132955 4.547082 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917634421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000013 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3010 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2962 904. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 2 cycles NFock= 2 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 -0.000000128 -0.000000286 -0.000000363 2 9 0.000000081 0.000000436 0.000000311 3 9 0.000000406 0.000001056 0.000000306 4 8 0.000000054 0.000000161 0.000000124 5 7 -0.000000001 0.000000034 0.000000580 6 7 -0.000000147 0.000000043 0.000000512 7 7 0.000000010 0.000000297 0.000000945 8 7 -0.000000193 -0.000000154 -0.000000361 9 7 -0.000000383 -0.000001084 -0.000000531 10 6 -0.000000077 -0.000000044 0.000000823 11 6 -0.000000116 0.000000221 0.000000773 12 6 -0.000000021 0.000000042 0.000000303 13 6 0.000000031 0.000000245 0.000000054 14 6 0.000000082 0.000000202 -0.000000130 15 6 0.000000211 0.000000323 -0.000000367 16 6 0.000000197 -0.000000241 -0.000000206 17 6 -0.000000199 -0.000000587 -0.000000369 18 6 -0.000000079 -0.000000406 -0.000000466 19 6 -0.000000304 -0.000001002 -0.000000474 20 6 -0.000000165 -0.000000612 -0.000000332 21 6 -0.000000287 -0.000000849 -0.000000448 22 6 -0.000000373 -0.000000954 -0.000000444 23 6 -0.000000290 -0.000000850 -0.000000426 24 6 -0.000000181 -0.000000600 -0.000000491 25 6 -0.000000172 -0.000000453 -0.000000426 26 6 0.000000143 0.000000499 0.000000209 27 6 0.000000204 0.000000676 0.000000215 28 6 0.000000299 0.000000918 0.000000294 29 6 0.000000365 0.000000981 0.000000369 30 6 0.000000300 0.000000817 0.000000328 31 6 0.000000356 0.000000492 0.000000222 32 1 -0.000000129 -0.000000010 0.000000881 33 1 0.000000030 0.000000390 0.000000766 34 1 0.000000071 0.000000051 -0.000000105 35 1 0.000000079 0.000000167 -0.000000126 36 1 -0.000000225 -0.000000720 -0.000000485 37 1 -0.000000317 -0.000000940 -0.000000422 38 1 -0.000000401 -0.000001170 -0.000000478 39 1 -0.000000129 -0.000000512 -0.000000425 40 1 -0.000000062 -0.000000275 -0.000000350 41 1 0.000000228 0.000000600 0.000000142 42 1 0.000000424 0.000001175 0.000000434 43 1 0.000000299 0.000000876 0.000000398 44 1 -0.000000024 0.000000087 0.000000361 45 1 -0.000000096 -0.000000125 0.000000207 46 1 0.000000172 0.000000317 -0.000000437 47 1 0.000000197 0.000000260 -0.000000567 48 1 0.000000263 0.000000509 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001175 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000028 Search for a local minimum. Step number 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= 2.09D-11 DEPred=-2.40D-12 R=-8.71D+00 Trust test=-8.71D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.21741672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 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0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.146970D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974687 6.690758 2 9 0 -2.005712 10.809887 2.800686 3 9 0 2.376884 9.376350 -0.045204 4 8 0 1.082203 8.429154 4.468245 5 7 0 1.113723 11.197462 5.094420 6 7 0 2.110729 10.925698 5.960572 7 7 0 2.709667 12.600572 4.564313 8 7 0 -0.487485 7.381423 6.489828 9 7 0 3.762026 4.214171 11.976210 10 6 0 3.041269 11.791812 5.602528 11 6 0 1.488454 12.192841 4.270749 12 6 0 -0.111225 10.433390 5.111897 13 6 0 -0.056027 9.193826 4.178892 14 6 0 -1.351086 8.339116 4.375552 15 6 0 -1.359636 7.114137 3.454086 16 6 0 -1.472872 7.892047 5.805469 17 6 0 -2.183145 7.278339 8.048178 18 6 0 -0.863339 7.033936 7.768626 19 6 0 2.979137 4.695374 11.264642 20 6 0 0.124100 6.441114 8.680365 21 6 0 -0.114182 6.366113 10.060064 22 6 0 0.815963 5.792556 10.910350 23 6 0 2.015209 5.286093 10.390444 24 6 0 2.268728 5.363302 9.014987 25 6 0 1.329035 5.936192 8.173045 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179773 9.297357 1.971190 28 6 0 1.290969 9.730396 0.659124 29 6 0 0.322974 10.513908 0.051134 30 6 0 -0.795759 10.871928 0.795770 31 6 0 -0.904813 10.438426 2.106544 32 1 0 3.992241 11.844985 6.115377 33 1 0 0.847738 12.585390 3.493339 34 1 0 0.913499 7.994711 5.326201 35 1 0 -2.211899 8.970710 4.138444 36 1 0 -2.733201 7.070673 8.954773 37 1 0 -1.027581 6.775022 10.479591 38 1 0 0.624881 5.741288 11.976806 39 1 0 3.197431 4.972015 8.613619 40 1 0 1.520204 5.990296 7.107169 41 1 0 1.956274 8.687227 2.415416 42 1 0 0.444785 10.833879 -0.977524 43 1 0 -1.585662 11.482758 0.372739 44 1 0 -0.939446 11.086306 4.831000 45 1 0 -0.257530 10.108585 6.143626 46 1 0 -0.475114 6.499507 3.636285 47 1 0 -2.250842 6.507577 3.634402 48 1 0 -1.360414 7.421571 2.405468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436661 3.891311 5.597121 2.838418 0.000000 6 N 5.915078 5.190701 6.208113 3.085067 1.348369 7 N 7.622595 5.343381 5.635069 4.478682 2.190152 8 N 2.553890 5.260147 7.408845 2.765585 4.367285 9 N 9.343900 12.687021 13.156029 9.017597 10.155732 10 C 7.197944 5.855468 6.178410 4.053641 2.080111 11 C 6.593029 4.035201 5.229664 3.790697 1.345227 12 C 4.083231 3.012063 5.822689 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713296 3.808269 5.596805 2.953027 5.047944 16 C 1.735558 4.222136 7.159201 2.933438 4.256974 17 C 1.713547 6.327676 9.523569 4.980241 5.912153 18 C 2.541054 6.343756 8.777351 4.077288 5.328705 19 C 8.184603 11.570417 12.255075 7.983137 9.155794 20 C 3.980310 7.628427 9.477669 4.755231 6.038311 21 C 4.696554 8.719151 10.834362 6.079138 7.036143 22 C 6.070422 9.944954 11.632035 6.965863 7.945232 23 C 6.760362 10.211980 11.214445 6.769178 7.987793 24 C 6.292555 9.303422 9.909759 5.610717 7.123363 25 C 4.977690 7.983463 8.970635 4.472284 6.099611 26 C 5.258509 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030659 4.674991 29 C 7.831496 3.615303 2.349865 4.943025 5.150462 30 C 6.916895 2.342547 3.606890 4.793846 4.714921 31 C 5.596669 1.353438 4.065411 3.682803 3.684836 32 H 7.980654 6.930660 6.830541 4.780090 3.122100 33 H 6.782819 3.431378 5.015727 4.275479 2.135545 34 H 4.110055 4.777576 5.736063 0.976365 3.217363 35 H 2.840965 2.283568 6.222893 3.354573 4.114860 36 H 2.448669 7.237662 10.603240 6.044147 6.836046 37 H 4.420603 8.729402 11.363477 6.582068 7.289940 38 H 6.768008 10.807955 12.681164 7.988257 8.796365 39 H 7.118211 9.743902 9.749189 5.797424 7.448677 40 H 4.920739 7.362496 7.959630 3.619917 5.597408 41 H 6.556614 4.511258 2.589683 2.246043 3.766727 42 H 8.865273 4.503374 2.593573 5.987103 6.119491 43 H 7.356766 2.554236 4.507039 5.763260 5.446314 44 H 4.151765 2.309871 6.139981 3.358440 2.072980 45 H 3.489191 3.837083 6.765938 2.724385 2.041279 46 H 4.206827 4.649767 5.473891 2.615517 5.169269 47 H 3.464307 4.389197 6.571546 3.936616 5.953736 48 H 4.608592 3.471785 4.877946 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416299 0.000000 9 N 9.162929 11.241681 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927937 0.000000 11 C 2.201903 1.320524 5.654943 11.322651 2.084633 12 C 2.428929 3.599160 3.369684 10.039898 3.467600 13 C 3.296755 4.404944 2.968397 10.008628 4.285967 14 C 4.602918 5.889427 2.476519 10.046346 5.720084 15 C 5.731832 6.920462 3.169830 10.357018 6.772326 16 C 4.697796 6.419057 1.303868 8.888698 5.968820 17 C 6.008218 8.025153 2.305287 7.756521 7.324421 18 C 5.221105 7.349926 1.377438 6.859215 6.524976 19 C 8.228257 10.366251 6.483145 1.162239 9.078701 20 C 5.608517 7.846398 2.461030 5.390397 6.827365 21 C 6.522720 8.777578 3.730522 4.829850 7.698357 22 C 7.247473 9.497756 4.874883 3.508083 8.313605 23 C 7.172031 9.376976 5.086127 2.591339 8.142562 24 C 6.347807 8.507702 4.248052 3.509883 7.318977 25 C 5.513733 7.703444 2.867343 4.832066 6.620240 26 C 4.032513 4.368330 4.425231 11.345273 4.659872 27 C 4.408327 4.469462 5.183497 11.515521 4.782687 28 C 5.496008 5.049863 6.532816 12.830093 5.634734 29 C 6.187656 5.515365 7.205975 13.918376 6.311904 30 C 5.926697 5.429377 6.685877 13.787725 6.218834 31 C 4.917769 4.876470 5.360281 12.567061 5.442896 32 H 2.099795 2.149816 6.334946 9.624535 1.081753 33 H 3.230629 2.148021 6.151670 12.269046 3.144841 34 H 3.229004 5.002063 1.921694 8.162672 4.361391 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876780 8.915196 3.348994 7.712111 8.177481 37 H 6.891925 9.104645 4.071564 5.633663 8.093791 38 H 8.079661 10.312185 5.833895 3.489092 9.114778 39 H 6.608019 8.650414 4.888184 3.492866 7.456586 40 H 5.101137 7.181691 2.519357 5.646940 6.183460 41 H 4.195561 4.527651 4.927262 10.708770 4.579666 42 H 7.135893 6.242023 8.279488 14.920584 7.138379 43 H 6.722908 6.104805 7.446188 14.699341 6.989613 44 H 3.256578 3.959817 4.084377 10.971968 4.115712 45 H 2.511939 4.184314 2.758649 9.215204 3.742742 46 H 5.628504 6.944570 2.986744 9.629665 6.651282 47 H 6.629794 7.911762 3.467924 10.535656 7.733246 48 H 6.080008 6.931682 4.176795 11.319271 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879778 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204300 4.782149 4.813013 3.912257 4.670205 18 C 6.661859 4.379517 4.266504 3.668016 4.343731 19 C 10.360921 8.962781 8.925028 8.915562 9.256357 20 C 7.374858 5.359815 5.279500 4.930516 5.474342 21 C 8.368714 6.405242 6.525912 6.142992 6.763849 22 C 9.246631 7.484590 7.592201 7.340616 7.878812 23 C 9.242905 7.673295 7.625206 7.538688 7.927446 24 C 8.352198 6.826719 6.592815 6.594154 6.866882 25 C 7.375567 5.627590 5.337024 5.232403 5.557435 26 C 3.298171 2.514032 1.523566 2.534569 2.995633 27 C 3.710403 3.580682 2.532167 3.620004 3.662516 28 C 4.375668 4.720967 3.806714 4.767384 4.656429 29 C 4.688530 5.079993 4.350247 5.121795 5.096047 30 C 4.363247 4.392021 3.848213 4.420222 4.637412 31 C 3.672803 3.108367 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212206 6.623386 7.622727 33 H 1.081194 2.858399 3.576239 4.862507 5.899886 34 H 4.366789 2.653892 1.922023 2.480059 3.073657 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123980 5.740237 5.872314 4.948581 5.669755 37 H 8.615852 6.560146 6.818602 6.309543 7.041518 38 H 10.087200 8.347734 8.555180 8.272376 8.857752 39 H 8.597758 7.282574 6.933648 7.070190 7.209461 40 H 6.820400 5.136513 4.617566 4.606842 4.785553 41 H 3.993801 3.820294 2.723205 3.860303 3.814277 42 H 5.520905 6.127852 5.434079 6.172877 6.060658 43 H 5.014867 5.072942 4.697424 5.095098 5.350760 44 H 2.726353 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055757 4.217260 2.780181 2.167488 1.092404 47 H 6.834436 4.708818 3.511356 2.171037 1.093014 48 H 5.861770 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290041 6.760420 27 C 4.869611 7.232941 6.550392 10.525408 7.367876 28 C 6.123986 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983443 8.548521 12.909426 9.544151 30 C 5.868156 8.211951 7.959614 12.727801 9.090934 31 C 4.526454 6.850058 6.606923 11.486447 7.762234 32 H 6.751979 7.919935 7.032501 8.868948 7.123447 33 H 5.723517 7.622179 7.212801 11.277782 8.073476 34 H 2.436186 4.184682 3.169492 7.100533 3.779846 35 H 2.118643 4.260395 4.329887 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603661 2.938675 37 H 4.826328 2.738690 2.728249 4.582034 2.162193 38 H 6.863798 5.067707 4.646990 2.672758 3.406914 39 H 6.182558 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761657 6.903004 42 H 7.638113 10.050432 9.625273 13.927484 10.614802 43 H 6.513100 8.771915 8.660999 13.621289 9.867021 44 H 3.381926 5.137863 5.005710 9.878818 6.125891 45 H 2.550381 3.917346 3.530027 8.124264 4.475603 46 H 2.764064 4.794659 4.184803 8.566130 5.079883 47 H 2.689894 4.481080 4.392496 9.426416 5.577320 48 H 3.434239 5.704172 5.400074 10.234687 6.522224 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033768 9.075253 9.029447 7.920559 6.709408 27 C 8.700368 9.608568 9.363335 8.141111 7.055686 28 C 10.083180 10.991808 10.722637 9.478817 8.417626 29 C 10.843154 11.851446 11.708759 10.519760 9.377264 30 C 10.324440 11.432515 11.452548 10.358164 9.126906 31 C 8.970358 10.102088 10.183127 9.140833 7.877983 32 H 7.901981 8.349395 8.074894 7.306877 6.800036 33 H 9.095416 10.057617 10.110034 9.201433 8.145130 34 H 5.110570 6.003476 5.847815 4.729493 3.537611 35 H 6.800730 8.070150 8.398354 7.541225 6.166402 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253182 9.046731 8.670194 7.395975 6.411857 42 H 11.920643 12.917982 12.746563 11.537081 10.416436 43 H 11.053939 12.214231 12.317440 11.269095 10.005229 44 H 7.092559 8.250075 8.560366 7.781446 6.545147 45 H 5.418961 6.519367 6.815955 6.094621 4.903529 46 H 6.435294 7.421501 7.300188 6.144108 4.914719 47 H 6.773069 7.928175 8.083027 7.119450 5.808724 48 H 7.826872 8.928792 8.928322 7.816193 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723562 2.395385 1.384899 32 H 5.632354 5.619135 6.445079 7.211818 7.222880 33 H 3.133956 3.638454 4.047249 4.051566 3.593594 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760413 4.038208 4.995286 5.051054 4.097994 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337179 9.144806 10.514346 11.160465 10.517355 38 H 10.054494 10.633244 12.018593 12.848762 12.383749 39 H 8.143534 8.179327 9.463127 10.596755 10.577017 40 H 5.888147 6.118074 7.457760 8.466644 8.308296 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921158 4.976793 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321165 3.652281 4.735101 5.441109 5.223926 47 H 4.005067 4.724221 5.637666 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235473 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483077 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432177 4.992600 4.943485 0.000000 35 H 2.826886 7.117659 4.779482 3.483024 0.000000 36 H 7.847483 8.722831 8.547660 5.226739 5.203741 37 H 9.140214 8.363582 9.278196 5.640289 6.814235 38 H 11.037442 9.107721 10.902322 7.027928 8.939597 39 H 9.436741 7.355994 9.471104 5.015990 8.079456 40 H 7.118485 6.432107 7.550315 2.749113 5.623593 41 H 3.368667 5.273168 4.193620 3.168537 4.519165 42 H 3.389583 7.994749 4.818587 6.929466 6.058258 43 H 2.135477 8.013869 4.107965 6.553553 4.569802 44 H 2.800644 5.152355 2.688981 3.638212 2.564082 45 H 4.101926 4.590909 3.792124 2.551069 3.022427 46 H 4.247332 7.394409 6.229634 2.649471 3.061933 47 H 4.426932 8.580166 6.823556 3.884174 2.514479 48 H 3.065672 7.872797 5.720527 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306863 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300249 4.958166 4.303582 0.000000 40 H 4.761544 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808566 10.093133 7.332189 5.429194 42 H 11.086560 12.243678 13.920545 11.572749 9.485731 43 H 9.717748 11.163453 13.134129 11.540357 9.228548 44 H 6.028960 7.106442 9.059739 8.294969 6.099192 45 H 4.822903 5.523243 7.340158 6.664981 4.587925 46 H 5.806161 6.871096 8.446844 6.371395 4.035793 47 H 5.371786 6.958771 8.857352 7.538848 5.152522 48 H 6.700825 8.106803 9.918430 8.081795 5.696710 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976518 4.522263 0.000000 45 H 4.562974 7.192362 6.079096 1.773114 0.000000 46 H 3.491173 6.396892 6.059442 4.762528 4.399948 47 H 4.892508 6.874093 5.986095 4.910842 4.820451 48 H 3.549987 5.132955 4.547083 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918982664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000016 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 69. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3078 1697. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 69. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2251 199. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000005 -0.000000358 -0.000000315 2 9 0.000000158 0.000000415 0.000000187 3 9 0.000000372 0.000001066 0.000000328 4 8 0.000000125 0.000000268 -0.000000080 5 7 -0.000000116 0.000000142 0.000000509 6 7 -0.000000047 -0.000000142 0.000000666 7 7 -0.000000129 0.000000121 0.000000921 8 7 0.000000162 -0.000000291 -0.000000173 9 7 -0.000000370 -0.000001096 -0.000000521 10 6 -0.000000120 0.000000188 0.000000748 11 6 0.000000146 0.000000313 0.000000713 12 6 -0.000000043 0.000000061 0.000000309 13 6 0.000000141 0.000000183 0.000000135 14 6 0.000000093 0.000000081 -0.000000212 15 6 0.000000169 0.000000325 -0.000000401 16 6 -0.000000296 0.000000051 -0.000000325 17 6 -0.000000126 -0.000000486 -0.000000493 18 6 -0.000000239 -0.000000500 -0.000000205 19 6 -0.000000386 -0.000000948 -0.000000540 20 6 -0.000000194 -0.000000577 -0.000000461 21 6 -0.000000281 -0.000000857 -0.000000391 22 6 -0.000000293 -0.000001012 -0.000000490 23 6 -0.000000275 -0.000000855 -0.000000505 24 6 -0.000000178 -0.000000590 -0.000000337 25 6 -0.000000089 -0.000000484 -0.000000348 26 6 0.000000195 0.000000479 0.000000186 27 6 0.000000307 0.000000636 0.000000175 28 6 0.000000371 0.000000889 0.000000270 29 6 0.000000353 0.000000982 0.000000367 30 6 0.000000267 0.000000827 0.000000351 31 6 0.000000068 0.000000663 0.000000236 32 1 -0.000000168 -0.000000029 0.000000884 33 1 0.000000040 0.000000346 0.000000797 34 1 -0.000000036 0.000000011 0.000000033 35 1 0.000000098 0.000000177 -0.000000097 36 1 -0.000000217 -0.000000723 -0.000000531 37 1 -0.000000352 -0.000000969 -0.000000421 38 1 -0.000000433 -0.000001195 -0.000000499 39 1 -0.000000155 -0.000000468 -0.000000427 40 1 -0.000000036 -0.000000253 -0.000000408 41 1 0.000000228 0.000000597 0.000000169 42 1 0.000000425 0.000001174 0.000000428 43 1 0.000000311 0.000000865 0.000000393 44 1 -0.000000035 0.000000074 0.000000383 45 1 -0.000000097 -0.000000169 0.000000300 46 1 0.000000231 0.000000296 -0.000000421 47 1 0.000000194 0.000000260 -0.000000559 48 1 0.000000263 0.000000513 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001195 RMS 0.000000453 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 0.000000039 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -3.14D-11 DEPred=-3.15D-12 R= 9.97D+00 Trust test= 9.97D+00 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.26500055D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.073689D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.974697 6.690764 2 9 0 -2.005714 10.809887 2.800682 3 9 0 2.376883 9.376343 -0.045204 4 8 0 1.082203 8.429158 4.468248 5 7 0 1.113724 11.197466 5.094416 6 7 0 2.110727 10.925708 5.960574 7 7 0 2.709673 12.600567 4.564301 8 7 0 -0.487485 7.381429 6.489833 9 7 0 3.762024 4.214159 11.976205 10 6 0 3.041270 11.791817 5.602526 11 6 0 1.488461 12.192836 4.270737 12 6 0 -0.111225 10.433396 5.111895 13 6 0 -0.056027 9.193829 4.178894 14 6 0 -1.351086 8.339120 4.375556 15 6 0 -1.359637 7.114139 3.454093 16 6 0 -1.472871 7.892055 5.805474 17 6 0 -2.183145 7.278347 8.048183 18 6 0 -0.863338 7.033941 7.768630 19 6 0 2.979136 4.695365 11.264638 20 6 0 0.124099 6.441115 8.680367 21 6 0 -0.114191 6.366089 10.060064 22 6 0 0.815953 5.792529 10.910348 23 6 0 2.015209 5.286087 10.390443 24 6 0 2.268736 5.363320 9.014989 25 6 0 1.329044 5.936213 8.173048 26 6 0 0.063084 9.648904 2.729764 27 6 0 1.179772 9.297355 1.971191 28 6 0 1.290969 9.730390 0.659124 29 6 0 0.322973 10.513901 0.051132 30 6 0 -0.795760 10.871922 0.795766 31 6 0 -0.904814 10.438425 2.106542 32 1 0 3.992240 11.844993 6.115377 33 1 0 0.847748 12.585380 3.493321 34 1 0 0.913498 7.994716 5.326204 35 1 0 -2.211899 8.970714 4.138447 36 1 0 -2.733200 7.070682 8.954778 37 1 0 -1.027599 6.774980 10.479590 38 1 0 0.624863 5.741241 11.976801 39 1 0 3.197447 4.972050 8.613622 40 1 0 1.520220 5.990334 7.107175 41 1 0 1.956273 8.687227 2.415419 42 1 0 0.444784 10.833869 -0.977527 43 1 0 -1.585663 11.482751 0.372733 44 1 0 -0.939446 11.086311 4.830999 45 1 0 -0.257528 10.108592 6.143625 46 1 0 -0.475114 6.499510 3.636292 47 1 0 -2.250842 6.507578 3.634412 48 1 0 -1.360417 7.421571 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240740 4.790052 0.000000 5 N 5.436661 3.891314 5.597120 2.838417 0.000000 6 N 5.915076 5.190705 6.208119 3.085071 1.348369 7 N 7.622595 5.343385 5.635061 4.478676 2.190152 8 N 2.553890 5.260150 7.408845 2.765585 4.367287 9 N 9.343900 12.687027 13.156026 9.017598 10.155742 10 C 7.197943 5.855472 6.178412 4.053641 2.080111 11 C 6.593030 4.035204 5.229654 3.790690 1.345227 12 C 4.083231 3.012066 5.822690 2.419819 1.443817 13 C 4.030934 2.883121 4.878049 1.401433 2.494205 14 C 2.844725 3.002242 5.875092 2.436718 3.842160 15 C 3.713296 3.808269 5.596805 2.953027 5.047943 16 C 1.735557 4.222137 7.159201 2.933438 4.256974 17 C 1.713547 6.327680 9.523569 4.980241 5.912156 18 C 2.541054 6.343760 8.777351 4.077289 5.328709 19 C 8.184604 11.570422 12.255072 7.983138 9.155803 20 C 3.980310 7.628432 9.477668 4.755232 6.038318 21 C 4.696554 8.719164 10.834367 6.079147 7.036167 22 C 6.070422 9.944966 11.632039 6.965871 7.945255 23 C 6.760363 10.211986 11.214443 6.769180 7.987802 24 C 6.292556 9.303420 9.909750 5.610711 7.123356 25 C 4.977692 7.983460 8.970626 4.472276 6.099601 26 C 5.258510 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645483 3.656408 28 C 7.586999 4.076727 1.341878 4.030659 4.674992 29 C 7.831497 3.615303 2.349865 4.943025 5.150463 30 C 6.916897 2.342547 3.606890 4.793846 4.714923 31 C 5.596670 1.353438 4.065411 3.682804 3.684838 32 H 7.980652 6.930664 6.830547 4.780092 3.122100 33 H 6.782822 3.431380 5.015708 4.275468 2.135545 34 H 4.110054 4.777577 5.736062 0.976366 3.217363 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237664 10.603240 6.044147 6.836049 37 H 4.420603 8.729422 11.363489 6.582083 7.289976 38 H 6.768008 10.807972 12.681172 7.988268 8.796397 39 H 7.118212 9.743895 9.749173 5.797412 7.448659 40 H 4.920740 7.362485 7.959614 3.619898 5.597380 41 H 6.556613 4.511258 2.589683 2.246042 3.766725 42 H 8.865274 4.503374 2.593572 5.987103 6.119492 43 H 7.356768 2.554236 4.507039 5.763261 5.446316 44 H 4.151765 2.309875 6.139983 3.358440 2.072981 45 H 3.489192 3.837087 6.765938 2.724384 2.041279 46 H 4.206828 4.649767 5.473889 2.615517 5.169267 47 H 3.464307 4.389198 6.571547 3.936616 5.953736 48 H 4.608592 3.471784 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426368 6.416299 0.000000 9 N 9.162941 11.241690 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927949 0.000000 11 C 2.201903 1.320524 5.654944 11.322659 2.084632 12 C 2.428929 3.599160 3.369686 10.039906 3.467600 13 C 3.296758 4.404940 2.968399 10.008631 4.285967 14 C 4.602920 5.889425 2.476519 10.046346 5.720084 15 C 5.731835 6.920458 3.169828 10.357012 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968819 17 C 6.008219 8.025156 2.305286 7.756522 7.324422 18 C 5.221109 7.349929 1.377439 6.859216 6.524979 19 C 8.228269 10.366260 6.483145 1.162239 9.078712 20 C 5.608524 7.846403 2.461030 5.390397 6.827372 21 C 6.522745 8.777604 3.730525 4.829850 7.698383 22 C 7.247497 9.497782 4.874885 3.508082 8.313631 23 C 7.172042 9.376984 5.086127 2.591339 8.142571 24 C 6.347801 8.507690 4.248050 3.509883 7.318967 25 C 5.513722 7.703429 2.867341 4.832066 6.620227 26 C 4.032518 4.368327 4.425232 11.345275 4.659874 27 C 4.408332 4.469456 5.183497 11.515521 4.782689 28 C 5.496014 5.049857 6.532816 12.830092 5.634737 29 C 6.187662 5.515362 7.205976 13.918376 6.311908 30 C 5.926702 5.429377 6.685878 13.787727 6.218838 31 C 4.917774 4.876470 5.360282 12.567065 5.442900 32 H 2.099795 2.149816 6.334947 9.624548 1.081753 33 H 3.230629 2.148021 6.151669 12.269053 3.144841 34 H 3.229009 5.002060 1.921693 8.162673 4.361392 35 H 5.082052 6.130176 3.320910 10.942716 6.139864 36 H 6.876781 8.915200 3.348993 7.712113 8.177482 37 H 6.891962 9.104686 4.071568 5.633662 8.093831 38 H 8.079695 10.312222 5.833897 3.489092 9.114816 39 H 6.608000 8.650387 4.888180 3.492866 7.456562 40 H 5.101108 7.181656 2.519352 5.646940 6.183426 41 H 4.195567 4.527642 4.927262 10.708768 4.579667 42 H 7.135899 6.242020 8.279488 14.920584 7.138382 43 H 6.722913 6.104807 7.446189 14.699345 6.989618 44 H 3.256576 3.959819 4.084379 10.971976 4.115712 45 H 2.511936 4.184315 2.758651 9.215212 3.742740 46 H 5.628507 6.944564 2.986742 9.629658 6.651281 47 H 6.629796 7.911759 3.467921 10.535646 7.733247 48 H 6.080013 6.931679 4.176793 11.319266 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374600 1.552438 0.000000 14 C 4.788021 2.542724 1.564091 0.000000 15 C 5.879773 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204304 4.782152 4.813014 3.912257 4.670203 18 C 6.661863 4.379522 4.266506 3.668016 4.343728 19 C 10.360929 8.962789 8.925031 8.915561 9.256352 20 C 7.374864 5.359821 5.279502 4.930516 5.474338 21 C 8.368738 6.405261 6.525922 6.142995 6.763843 22 C 9.246655 7.484608 7.592211 7.340618 7.878806 23 C 9.242913 7.673303 7.625209 7.538688 7.927440 24 C 8.352188 6.826714 6.592810 6.594151 6.866879 25 C 7.375553 5.627583 5.337018 5.232400 5.557433 26 C 3.298165 2.514032 1.523567 2.534569 2.995633 27 C 3.710393 3.580682 2.532167 3.620004 3.662516 28 C 4.375659 4.720968 3.806714 4.767385 4.656429 29 C 4.688524 5.079994 4.350247 5.121796 5.096047 30 C 4.363245 4.392023 3.848214 4.420223 4.637412 31 C 3.672801 3.108369 2.562050 3.123246 3.615747 32 H 3.129313 4.453988 5.212207 6.623387 7.622729 33 H 1.081193 2.858399 3.576232 4.862503 5.899878 34 H 4.366784 2.653892 1.922022 2.480057 3.073655 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123985 5.740239 5.872315 4.948580 5.669753 37 H 8.615891 6.560175 6.818619 6.309549 7.041512 38 H 10.087234 8.347758 8.555193 8.272380 8.857745 39 H 8.597734 7.282561 6.933637 7.070185 7.209459 40 H 6.820368 5.136492 4.617550 4.606836 4.785554 41 H 3.993789 3.820293 2.723204 3.860303 3.814276 42 H 5.520900 6.127853 5.434079 6.172878 6.060658 43 H 5.014867 5.072945 4.697425 5.095099 5.350760 44 H 2.726357 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176595 2.730012 4.173125 46 H 6.055750 4.217259 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752083 10.290043 6.760422 27 C 4.869611 7.232941 6.550393 10.525407 7.367876 28 C 6.123987 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959617 12.727804 9.090936 31 C 4.526455 6.850060 6.606926 11.486451 7.762237 32 H 6.751978 7.919935 7.032504 8.868960 7.123453 33 H 5.723515 7.622184 7.212805 11.277789 8.073481 34 H 2.436185 4.184681 3.169492 7.100535 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032293 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761655 6.903003 42 H 7.638114 10.050432 9.625274 13.927483 10.614803 43 H 6.513102 8.771917 8.661001 13.621292 9.867024 44 H 3.381926 5.137865 5.005714 9.878826 6.125897 45 H 2.550381 3.917350 3.530032 8.124273 4.475610 46 H 2.764064 4.794658 4.184800 8.566123 5.079878 47 H 2.689893 4.481076 4.392492 9.426407 5.577314 48 H 3.434239 5.704170 5.400072 10.234682 6.522220 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033778 9.075262 9.029449 7.920554 6.709401 27 C 8.700375 9.608574 9.363334 8.141103 7.055678 28 C 10.083188 10.991814 10.722636 9.478809 8.417618 29 C 10.843163 11.851453 11.708760 10.519753 9.377256 30 C 10.324450 11.432524 11.452551 10.358159 9.126900 31 C 8.970369 10.102098 10.183130 9.140829 7.877978 32 H 7.902007 8.349423 8.074904 7.306866 6.800023 33 H 9.095439 10.057639 10.110041 9.201422 8.145116 34 H 5.110578 6.003483 5.847817 4.729488 3.537604 35 H 6.800735 8.070154 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285649 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253187 9.046735 8.670192 7.395966 6.411848 42 H 11.920651 12.917989 12.746563 11.537074 10.416428 43 H 11.053951 12.214241 12.317444 11.269090 10.005224 44 H 7.092578 8.250093 8.560374 7.781441 6.545140 45 H 5.418982 6.519387 6.815963 6.094616 4.903521 46 H 6.435287 7.421493 7.300182 6.144105 4.914717 47 H 6.773057 7.928163 8.083018 7.119447 5.808723 48 H 7.826868 8.928786 8.928318 7.816190 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632357 5.619139 6.445085 7.211824 7.222885 33 H 3.133944 3.638437 4.047231 4.051553 3.593585 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023515 9.207202 37 H 8.337195 9.144819 10.514360 11.160480 10.517373 38 H 10.054506 10.633254 12.018603 12.848774 12.383763 39 H 8.143523 8.179313 9.463113 10.596742 10.577006 40 H 5.888132 6.118058 7.457744 8.466629 8.308282 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736128 3.983711 4.921160 4.976795 4.043478 45 H 3.459559 4.486998 5.711448 6.133493 5.428808 46 H 3.321163 3.652279 4.735099 5.441107 5.223924 47 H 4.005068 4.724222 5.637666 5.959450 5.405800 48 H 2.663181 3.187433 3.925587 4.235474 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483081 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432177 4.992603 4.943478 0.000000 35 H 2.826886 7.117660 4.779481 3.483022 0.000000 36 H 7.847485 8.722832 8.547666 5.226739 5.203740 37 H 9.140232 8.363622 9.278234 5.640302 6.814243 38 H 11.037457 9.107760 10.902355 7.027937 8.939603 39 H 9.436731 7.355968 9.471080 5.015980 8.079451 40 H 7.118472 6.432074 7.550284 2.749094 5.623587 41 H 3.368667 5.273172 4.193602 3.168536 4.519165 42 H 3.389583 7.994755 4.818574 6.929466 6.058259 43 H 2.135477 8.013874 4.107961 6.553553 4.569803 44 H 2.800647 5.152354 2.688987 3.638212 2.564082 45 H 4.101928 4.590906 3.792127 2.551068 3.022428 46 H 4.247331 7.394410 6.229623 2.649469 3.061933 47 H 4.426933 8.580167 6.823550 3.884171 2.514479 48 H 3.065672 7.872800 5.720518 3.745643 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306853 0.000000 38 H 4.709207 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761552 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808578 10.093142 7.332174 5.429176 42 H 11.086561 12.243693 13.920556 11.572736 9.485716 43 H 9.717751 11.163471 13.134144 11.540347 9.228535 44 H 6.028962 7.106471 9.059764 8.294957 6.099174 45 H 4.822907 5.523275 7.340184 6.664968 4.587904 46 H 5.806159 6.871088 8.446834 6.371393 4.035796 47 H 5.371783 6.958757 8.857336 7.538848 5.152528 48 H 6.700823 8.106799 9.918424 8.081792 5.696710 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976520 4.522266 0.000000 45 H 4.562972 7.192362 6.079099 1.773114 0.000000 46 H 3.491171 6.396890 6.059440 4.762528 4.399947 47 H 4.892508 6.874094 5.986097 4.910843 4.820451 48 H 3.549988 5.132955 4.547082 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917373021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000022 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2764. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2268 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 951. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2269 228. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000171 -0.000000260 -0.000000403 2 9 0.000000205 0.000000386 0.000000256 3 9 0.000000429 0.000001052 0.000000285 4 8 0.000000036 0.000000115 0.000000177 5 7 0.000000033 0.000000063 0.000000529 6 7 -0.000000177 0.000000058 0.000000511 7 7 -0.000000011 0.000000338 0.000000910 8 7 -0.000000193 -0.000000180 -0.000000252 9 7 -0.000000384 -0.000001081 -0.000000533 10 6 -0.000000060 -0.000000103 0.000000852 11 6 -0.000000171 0.000000182 0.000000815 12 6 -0.000000007 0.000000048 0.000000315 13 6 0.000000048 0.000000247 0.000000070 14 6 0.000000090 0.000000252 -0.000000136 15 6 0.000000210 0.000000302 -0.000000381 16 6 0.000000195 -0.000000262 -0.000000212 17 6 -0.000000147 -0.000000602 -0.000000389 18 6 -0.000000007 -0.000000426 -0.000000496 19 6 -0.000000234 -0.000001052 -0.000000401 20 6 -0.000000204 -0.000000584 -0.000000369 21 6 -0.000000299 -0.000000844 -0.000000490 22 6 -0.000000377 -0.000000948 -0.000000425 23 6 -0.000000333 -0.000000816 -0.000000491 24 6 -0.000000199 -0.000000590 -0.000000527 25 6 -0.000000165 -0.000000460 -0.000000408 26 6 0.000000146 0.000000515 0.000000152 27 6 0.000000198 0.000000671 0.000000243 28 6 0.000000327 0.000000883 0.000000344 29 6 0.000000348 0.000001005 0.000000322 30 6 0.000000294 0.000000810 0.000000352 31 6 0.000000214 0.000000527 0.000000357 32 1 -0.000000110 -0.000000004 0.000000890 33 1 0.000000040 0.000000392 0.000000769 34 1 0.000000085 0.000000091 -0.000000165 35 1 0.000000072 0.000000170 -0.000000135 36 1 -0.000000240 -0.000000724 -0.000000447 37 1 -0.000000321 -0.000000933 -0.000000418 38 1 -0.000000404 -0.000001167 -0.000000459 39 1 -0.000000129 -0.000000516 -0.000000425 40 1 -0.000000073 -0.000000276 -0.000000337 41 1 0.000000220 0.000000610 0.000000133 42 1 0.000000428 0.000001181 0.000000414 43 1 0.000000297 0.000000880 0.000000392 44 1 -0.000000020 0.000000085 0.000000341 45 1 -0.000000104 -0.000000122 0.000000199 46 1 0.000000170 0.000000321 -0.000000433 47 1 0.000000192 0.000000259 -0.000000563 48 1 0.000000265 0.000000509 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001181 RMS 0.000000452 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 0.000000038 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 1.23D-11 DEPred=-6.07D-12 R=-2.02D+00 Trust test=-2.02D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.07389817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 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2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 -0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 -0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 -0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57247 0.00000 0.00000 0.00001 0.00001 -1.57246 D15 2.56492 0.00000 0.00000 0.00001 0.00001 2.56493 D16 0.52384 0.00000 0.00000 0.00001 0.00001 0.52385 D17 1.52623 0.00000 0.00000 0.00001 0.00001 1.52624 D18 -0.61957 0.00000 0.00000 0.00001 0.00001 -0.61956 D19 -2.66064 0.00000 0.00000 0.00001 0.00001 -2.66063 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D30 0.91530 0.00000 0.00000 0.00000 0.00000 0.91530 D31 3.03274 0.00000 0.00000 0.00000 0.00000 3.03274 D32 -1.13711 -0.00000 0.00000 0.00000 0.00000 -1.13711 D33 3.04566 0.00000 0.00000 -0.00000 -0.00000 3.04566 D34 -1.12008 0.00000 0.00000 -0.00000 -0.00000 -1.12008 D35 0.99326 -0.00000 0.00000 -0.00000 -0.00000 0.99325 D36 -1.14883 -0.00000 0.00000 -0.00000 -0.00000 -1.14883 D37 0.96861 -0.00000 0.00000 -0.00000 -0.00000 0.96861 D38 3.08195 -0.00000 0.00000 -0.00000 -0.00000 3.08195 D39 -1.04907 -0.00000 0.00000 0.00000 0.00000 -1.04907 D40 1.07927 0.00000 0.00000 0.00000 0.00000 1.07927 D41 -3.13973 -0.00000 0.00000 0.00000 0.00000 -3.13973 D42 3.12177 -0.00000 0.00000 -0.00000 -0.00000 3.12177 D43 -1.03307 0.00000 0.00000 -0.00000 -0.00000 -1.03307 D44 1.03112 -0.00000 0.00000 -0.00000 -0.00000 1.03112 D45 1.01597 0.00000 0.00000 0.00000 0.00000 1.01597 D46 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D47 -1.07469 0.00000 0.00000 0.00000 0.00000 -1.07469 D48 -0.01481 -0.00000 0.00000 0.00000 0.00000 -0.01481 D49 -3.13958 0.00000 0.00000 0.00000 0.00000 -3.13958 D50 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 D51 -1.05800 0.00000 0.00000 0.00000 0.00000 -1.05800 D52 -2.11352 -0.00000 0.00000 0.00000 0.00000 -2.11352 D53 1.04489 -0.00000 0.00000 0.00000 0.00000 1.04489 D54 1.00530 -0.00000 0.00000 0.00000 0.00000 1.00530 D55 3.10089 -0.00000 0.00000 0.00000 0.00000 3.10089 D56 -1.09044 -0.00000 0.00000 0.00000 0.00000 -1.09044 D57 -1.13255 0.00000 0.00000 0.00000 0.00000 -1.13255 D58 0.96304 0.00000 0.00000 0.00000 0.00000 0.96304 D59 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D60 3.08475 -0.00000 0.00000 0.00000 0.00000 3.08475 D61 -1.10285 -0.00000 0.00000 0.00000 0.00000 -1.10285 D62 0.98900 -0.00000 0.00000 0.00000 0.00000 0.98900 D63 2.36158 -0.00000 0.00000 0.00000 0.00000 2.36158 D64 -0.80685 -0.00000 0.00000 0.00000 0.00000 -0.80685 D65 -1.77326 -0.00000 0.00000 0.00000 0.00000 -1.77326 D66 1.34150 0.00000 0.00000 0.00000 0.00000 1.34151 D67 0.30085 -0.00000 0.00000 -0.00000 -0.00000 0.30085 D68 -2.86758 0.00000 0.00000 0.00000 0.00000 -2.86757 D69 -0.01272 0.00000 0.00000 -0.00000 -0.00000 -0.01272 D70 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D71 3.10374 0.00000 0.00000 -0.00000 -0.00000 3.10374 D72 -0.02226 -0.00000 0.00000 -0.00000 -0.00000 -0.02226 D73 2.87518 -0.00000 0.00000 -0.00002 -0.00002 2.87516 D74 -0.26813 -0.00000 0.00000 -0.00002 -0.00002 -0.26815 D75 -0.28280 -0.00000 0.00000 -0.00002 -0.00002 -0.28282 D76 2.85707 -0.00000 0.00000 -0.00002 -0.00002 2.85705 D77 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D78 -0.03126 -0.00000 0.00000 -0.00000 -0.00000 -0.03126 D79 -0.01059 0.00000 0.00000 -0.00000 -0.00000 -0.01059 D80 3.11204 -0.00000 0.00000 -0.00000 -0.00000 3.11203 D81 -3.13241 0.00000 0.00000 0.00000 0.00000 -3.13240 D82 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D85 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.380694D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974687 6.690758 2 9 0 -2.005712 10.809887 2.800687 3 9 0 2.376883 9.376350 -0.045205 4 8 0 1.082204 8.429154 4.468245 5 7 0 1.113723 11.197462 5.094419 6 7 0 2.110729 10.925698 5.960572 7 7 0 2.709668 12.600571 4.564312 8 7 0 -0.487484 7.381424 6.489829 9 7 0 3.762025 4.214170 11.976210 10 6 0 3.041269 11.791812 5.602528 11 6 0 1.488455 12.192840 4.270749 12 6 0 -0.111225 10.433391 5.111896 13 6 0 -0.056026 9.193826 4.178892 14 6 0 -1.351085 8.339116 4.375552 15 6 0 -1.359636 7.114137 3.454086 16 6 0 -1.472871 7.892047 5.805469 17 6 0 -2.183145 7.278339 8.048178 18 6 0 -0.863338 7.033937 7.768626 19 6 0 2.979137 4.695374 11.264642 20 6 0 0.124100 6.441114 8.680365 21 6 0 -0.114183 6.366111 10.060064 22 6 0 0.815962 5.792555 10.910350 23 6 0 2.015209 5.286093 10.390445 24 6 0 2.268728 5.363303 9.014988 25 6 0 1.329036 5.936193 8.173045 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179772 9.297357 1.971189 28 6 0 1.290969 9.730396 0.659124 29 6 0 0.322973 10.513908 0.051134 30 6 0 -0.795760 10.871928 0.795770 31 6 0 -0.904813 10.438426 2.106545 32 1 0 3.992242 11.844985 6.115377 33 1 0 0.847739 12.585390 3.493338 34 1 0 0.913500 7.994712 5.326201 35 1 0 -2.211899 8.970710 4.138444 36 1 0 -2.733201 7.070673 8.954773 37 1 0 -1.027583 6.775019 10.479591 38 1 0 0.624879 5.741285 11.976806 39 1 0 3.197432 4.972018 8.613620 40 1 0 1.520205 5.990298 7.107170 41 1 0 1.956274 8.687228 2.415415 42 1 0 0.444783 10.833879 -0.977524 43 1 0 -1.585663 11.482757 0.372740 44 1 0 -0.939446 11.086306 4.831000 45 1 0 -0.257530 10.108585 6.143625 46 1 0 -0.475113 6.499507 3.636285 47 1 0 -2.250842 6.507577 3.634403 48 1 0 -1.360414 7.421571 2.405469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436661 3.891311 5.597121 2.838418 0.000000 6 N 5.915078 5.190701 6.208114 3.085067 1.348369 7 N 7.622595 5.343382 5.635069 4.478682 2.190152 8 N 2.553891 5.260147 7.408846 2.765585 4.367285 9 N 9.343900 12.687021 13.156031 9.017598 10.155733 10 C 7.197945 5.855469 6.178411 4.053641 2.080111 11 C 6.593029 4.035201 5.229663 3.790697 1.345227 12 C 4.083231 3.012062 5.822689 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875092 2.436718 3.842160 15 C 3.713295 3.808269 5.596805 2.953027 5.047944 16 C 1.735558 4.222135 7.159201 2.933439 4.256974 17 C 1.713547 6.327675 9.523569 4.980241 5.912153 18 C 2.541054 6.343756 8.777351 4.077289 5.328705 19 C 8.184603 11.570416 12.255077 7.983138 9.155795 20 C 3.980310 7.628426 9.477670 4.755231 6.038312 21 C 4.696554 8.719151 10.834363 6.079139 7.036145 22 C 6.070422 9.944954 11.632036 6.965864 7.945234 23 C 6.760362 10.211980 11.214446 6.769179 7.987794 24 C 6.292555 9.303421 9.909760 5.610718 7.123363 25 C 4.977691 7.983462 8.970636 4.472284 6.099610 26 C 5.258509 2.373359 3.623314 2.355569 3.015537 27 C 6.417899 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030660 4.674992 29 C 7.831495 3.615303 2.349865 4.943025 5.150462 30 C 6.916895 2.342547 3.606890 4.793846 4.714921 31 C 5.596668 1.353438 4.065411 3.682803 3.684837 32 H 7.980654 6.930660 6.830543 4.780091 3.122100 33 H 6.782820 3.431378 5.015726 4.275478 2.135545 34 H 4.110056 4.777576 5.736063 0.976365 3.217363 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237661 10.603240 6.044147 6.836047 37 H 4.420603 8.729402 11.363478 6.582070 7.289943 38 H 6.768008 10.807955 12.681166 7.988259 8.796368 39 H 7.118211 9.743902 9.749190 5.797423 7.448676 40 H 4.920739 7.362495 7.959631 3.619916 5.597406 41 H 6.556614 4.511258 2.589683 2.246043 3.766727 42 H 8.865272 4.503374 2.593573 5.987103 6.119491 43 H 7.356765 2.554236 4.507039 5.763260 5.446314 44 H 4.151765 2.309871 6.139981 3.358440 2.072980 45 H 3.489191 3.837083 6.765939 2.724385 2.041279 46 H 4.206827 4.649767 5.473891 2.615517 5.169268 47 H 3.464307 4.389197 6.571546 3.936616 5.953736 48 H 4.608592 3.471786 4.877946 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416299 0.000000 9 N 9.162930 11.241682 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927938 0.000000 11 C 2.201903 1.320524 5.654943 11.322651 2.084633 12 C 2.428929 3.599160 3.369684 10.039899 3.467600 13 C 3.296755 4.404943 2.968397 10.008629 4.285967 14 C 4.602918 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920461 3.169830 10.357017 6.772326 16 C 4.697796 6.419057 1.303868 8.888698 5.968820 17 C 6.008218 8.025154 2.305287 7.756521 7.324421 18 C 5.221106 7.349926 1.377438 6.859215 6.524976 19 C 8.228258 10.366252 6.483145 1.162239 9.078702 20 C 5.608517 7.846398 2.461030 5.390397 6.827366 21 C 6.522722 8.777580 3.730522 4.829850 7.698359 22 C 7.247475 9.497758 4.874883 3.508083 8.313607 23 C 7.172032 9.376976 5.086127 2.591339 8.142562 24 C 6.347807 8.507701 4.248052 3.509883 7.318977 25 C 5.513732 7.703443 2.867343 4.832066 6.620239 26 C 4.032514 4.368330 4.425231 11.345274 4.659872 27 C 4.408328 4.469462 5.183497 11.515522 4.782687 28 C 5.496009 5.049863 6.532816 12.830094 5.634735 29 C 6.187657 5.515365 7.205976 13.918377 6.311905 30 C 5.926698 5.429377 6.685877 13.787725 6.218834 31 C 4.917770 4.876471 5.360280 12.567062 5.442897 32 H 2.099795 2.149816 6.334946 9.624536 1.081753 33 H 3.230629 2.148021 6.151670 12.269046 3.144841 34 H 3.229004 5.002063 1.921694 8.162672 4.361391 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876781 8.915196 3.348994 7.712111 8.177481 37 H 6.891928 9.104648 4.071564 5.633663 8.093794 38 H 8.079663 10.312187 5.833895 3.489092 9.114781 39 H 6.608018 8.650412 4.888183 3.492866 7.456584 40 H 5.101135 7.181689 2.519357 5.646940 6.183457 41 H 4.195562 4.527651 4.927263 10.708771 4.579667 42 H 7.135894 6.242023 8.279488 14.920585 7.138380 43 H 6.722909 6.104806 7.446188 14.699342 6.989614 44 H 3.256577 3.959817 4.084377 10.971969 4.115712 45 H 2.511938 4.184314 2.758649 9.215204 3.742742 46 H 5.628504 6.944569 2.986744 9.629665 6.651281 47 H 6.629794 7.911761 3.467924 10.535655 7.733246 48 H 6.080009 6.931682 4.176795 11.319271 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879778 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204301 4.782150 4.813013 3.912257 4.670205 18 C 6.661859 4.379518 4.266505 3.668016 4.343731 19 C 10.360921 8.962782 8.925029 8.915562 9.256357 20 C 7.374859 5.359815 5.279500 4.930516 5.474342 21 C 8.368715 6.405243 6.525913 6.142992 6.763848 22 C 9.246633 7.484591 7.592202 7.340616 7.878812 23 C 9.242906 7.673296 7.625206 7.538688 7.927445 24 C 8.352198 6.826718 6.592814 6.594154 6.866882 25 C 7.375566 5.627590 5.337024 5.232403 5.557435 26 C 3.298170 2.514032 1.523566 2.534569 2.995633 27 C 3.710402 3.580682 2.532167 3.620004 3.662516 28 C 4.375668 4.720967 3.806714 4.767384 4.656429 29 C 4.688530 5.079993 4.350247 5.121795 5.096047 30 C 4.363247 4.392021 3.848213 4.420222 4.637412 31 C 3.672803 3.108367 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212206 6.623386 7.622728 33 H 1.081194 2.858399 3.576239 4.862506 5.899885 34 H 4.366788 2.653892 1.922023 2.480059 3.073657 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123980 5.740237 5.872314 4.948580 5.669755 37 H 8.615855 6.560148 6.818603 6.309543 7.041517 38 H 10.087202 8.347736 8.555181 8.272377 8.857752 39 H 8.597756 7.282573 6.933647 7.070189 7.209461 40 H 6.820398 5.136512 4.617565 4.606842 4.785553 41 H 3.993800 3.820294 2.723205 3.860303 3.814276 42 H 5.520905 6.127852 5.434079 6.172877 6.060658 43 H 5.014867 5.072942 4.697424 5.095097 5.350759 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055757 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290042 6.760420 27 C 4.869611 7.232941 6.550393 10.525409 7.367877 28 C 6.123986 8.525267 7.902971 11.860792 8.747644 29 C 6.573552 8.983443 8.548521 12.909427 9.544151 30 C 5.868156 8.211951 7.959614 12.727802 9.090934 31 C 4.526453 6.850058 6.606923 11.486448 7.762234 32 H 6.751979 7.919935 7.032501 8.868949 7.123447 33 H 5.723517 7.622179 7.212801 11.277783 8.073477 34 H 2.436187 4.184682 3.169493 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826328 2.738690 2.728249 4.582034 2.162193 38 H 6.863798 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592373 2.151113 41 H 4.887107 7.130763 6.272196 9.761658 6.903005 42 H 7.638113 10.050431 9.625273 13.927485 10.614803 43 H 6.513100 8.771914 8.660998 13.621289 9.867020 44 H 3.381926 5.137863 5.005710 9.878819 6.125892 45 H 2.550381 3.917347 3.530027 8.124265 4.475604 46 H 2.764064 4.794659 4.184803 8.566129 5.079882 47 H 2.689894 4.481079 4.392496 9.426416 5.577320 48 H 3.434239 5.704172 5.400074 10.234687 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033769 9.075254 9.029448 7.920559 6.709408 27 C 8.700369 9.608569 9.363336 8.141111 7.055687 28 C 10.083182 10.991809 10.722638 9.478817 8.417627 29 C 10.843155 11.851447 11.708760 10.519761 9.377264 30 C 10.324441 11.432515 11.452549 10.358164 9.126906 31 C 8.970358 10.102088 10.183127 9.140833 7.877983 32 H 7.901983 8.349397 8.074895 7.306876 6.800035 33 H 9.095417 10.057618 10.110035 9.201432 8.145129 34 H 5.110571 6.003477 5.847816 4.729493 3.537611 35 H 6.800730 8.070150 8.398354 7.541225 6.166402 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147212 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253183 9.046732 8.670195 7.395976 6.411858 42 H 11.920644 12.917983 12.746563 11.537082 10.416436 43 H 11.053940 12.214231 12.317441 11.269095 10.005229 44 H 7.092560 8.250076 8.560367 7.781445 6.545146 45 H 5.418962 6.519369 6.815955 6.094620 4.903528 46 H 6.435294 7.421501 7.300188 6.144108 4.914719 47 H 6.773068 7.928175 8.083026 7.119450 5.808724 48 H 7.826872 8.928791 8.928322 7.816193 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632354 5.619135 6.445081 7.211819 7.222881 33 H 3.133955 3.638453 4.047247 4.051565 3.593593 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023514 9.207200 37 H 8.337180 9.144807 10.514348 11.160466 10.517356 38 H 10.054495 10.633246 12.018594 12.848763 12.383750 39 H 8.143534 8.179327 9.463127 10.596756 10.577017 40 H 5.888147 6.118074 7.457760 8.466644 8.308295 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921158 4.976792 4.043474 45 H 3.459559 4.486998 5.711448 6.133492 5.428806 46 H 3.321165 3.652281 4.735101 5.441109 5.223926 47 H 4.005067 4.724221 5.637666 5.959449 5.405799 48 H 2.663180 3.187431 3.925586 4.235473 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483077 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432176 4.992600 4.943484 0.000000 35 H 2.826885 7.117659 4.779482 3.483024 0.000000 36 H 7.847483 8.722832 8.547660 5.226740 5.203741 37 H 9.140215 8.363585 9.278198 5.640291 6.814235 38 H 11.037443 9.107724 10.902324 7.027929 8.939598 39 H 9.436740 7.355992 9.471102 5.015990 8.079455 40 H 7.118484 6.432105 7.550313 2.749112 5.623592 41 H 3.368667 5.273169 4.193618 3.168537 4.519165 42 H 3.389583 7.994751 4.818586 6.929467 6.058258 43 H 2.135477 8.013870 4.107965 6.553552 4.569801 44 H 2.800644 5.152355 2.688981 3.638212 2.564082 45 H 4.101926 4.590908 3.792124 2.551069 3.022427 46 H 4.247332 7.394409 6.229634 2.649471 3.061933 47 H 4.426932 8.580166 6.823556 3.884174 2.514479 48 H 3.065672 7.872797 5.720527 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306862 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761545 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808568 10.093135 7.332189 5.429194 42 H 11.086560 12.243679 13.920546 11.572750 9.485731 43 H 9.717748 11.163453 13.134129 11.540357 9.228547 44 H 6.028960 7.106444 9.059741 8.294968 6.099191 45 H 4.822904 5.523245 7.340160 6.664980 4.587924 46 H 5.806160 6.871096 8.446843 6.371395 4.035794 47 H 5.371786 6.958770 8.857351 7.538848 5.152522 48 H 6.700825 8.106803 9.918429 8.081795 5.696710 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976517 4.522262 0.000000 45 H 4.562974 7.192361 6.079096 1.773114 0.000000 46 H 3.491173 6.396892 6.059442 4.762528 4.399948 47 H 4.892508 6.874093 5.986095 4.910842 4.820451 48 H 3.549986 5.132955 4.547083 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918794886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000021 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1443 956. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2208 1157. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 0.000000014 -0.000000375 -0.000000303 2 9 0.000000094 0.000000443 0.000000206 3 9 0.000000364 0.000001068 0.000000331 4 8 0.000000105 0.000000278 -0.000000084 5 7 -0.000000125 0.000000109 0.000000562 6 7 -0.000000035 -0.000000136 0.000000627 7 7 -0.000000075 0.000000142 0.000000928 8 7 0.000000068 -0.000000229 -0.000000309 9 7 -0.000000380 -0.000001091 -0.000000528 10 6 -0.000000152 0.000000185 0.000000756 11 6 0.000000139 0.000000310 0.000000714 12 6 -0.000000046 0.000000047 0.000000323 13 6 0.000000104 0.000000203 0.000000113 14 6 0.000000087 0.000000055 -0.000000179 15 6 0.000000179 0.000000326 -0.000000392 16 6 -0.000000166 0.000000028 -0.000000294 17 6 -0.000000187 -0.000000490 -0.000000422 18 6 -0.000000253 -0.000000474 -0.000000251 19 6 -0.000000375 -0.000000952 -0.000000536 20 6 -0.000000181 -0.000000601 -0.000000413 21 6 -0.000000280 -0.000000856 -0.000000372 22 6 -0.000000314 -0.000001002 -0.000000485 23 6 -0.000000274 -0.000000862 -0.000000454 24 6 -0.000000160 -0.000000596 -0.000000356 25 6 -0.000000106 -0.000000471 -0.000000390 26 6 0.000000216 0.000000467 0.000000202 27 6 0.000000278 0.000000651 0.000000175 28 6 0.000000328 0.000000921 0.000000250 29 6 0.000000359 0.000000968 0.000000398 30 6 0.000000298 0.000000818 0.000000330 31 6 0.000000168 0.000000630 0.000000179 32 1 -0.000000175 -0.000000028 0.000000874 33 1 0.000000029 0.000000358 0.000000786 34 1 -0.000000026 -0.000000002 0.000000049 35 1 0.000000102 0.000000165 -0.000000089 36 1 -0.000000210 -0.000000723 -0.000000545 37 1 -0.000000338 -0.000000968 -0.000000425 38 1 -0.000000425 -0.000001187 -0.000000503 39 1 -0.000000143 -0.000000483 -0.000000433 40 1 -0.000000040 -0.000000262 -0.000000403 41 1 0.000000235 0.000000590 0.000000173 42 1 0.000000422 0.000001171 0.000000445 43 1 0.000000311 0.000000867 0.000000391 44 1 -0.000000023 0.000000071 0.000000395 45 1 -0.000000091 -0.000000154 0.000000283 46 1 0.000000215 0.000000301 -0.000000429 47 1 0.000000199 0.000000261 -0.000000565 48 1 0.000000262 0.000000507 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001187 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000032 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -1.91D-11 DEPred=-5.38D-12 R= 3.55D+00 Trust test= 3.55D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.30045037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 -0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 -0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 -0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 -0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 -0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 -0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 -0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11194 0.00000 0.00000 -0.00000 -0.00000 -3.11194 D5 1.26012 0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 -0.00000 0.00000 -0.00000 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-3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.944819D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974695 6.690763 2 9 0 -2.005713 10.809887 2.800683 3 9 0 2.376884 9.376345 -0.045203 4 8 0 1.082203 8.429157 4.468247 5 7 0 1.113723 11.197466 5.094417 6 7 0 2.110728 10.925706 5.960573 7 7 0 2.709671 12.600570 4.564304 8 7 0 -0.487485 7.381428 6.489832 9 7 0 3.762024 4.214160 11.976205 10 6 0 3.041269 11.791817 5.602526 11 6 0 1.488459 12.192838 4.270740 12 6 0 -0.111225 10.433395 5.111895 13 6 0 -0.056027 9.193829 4.178893 14 6 0 -1.351086 8.339119 4.375555 15 6 0 -1.359636 7.114139 3.454092 16 6 0 -1.472871 7.892053 5.805473 17 6 0 -2.183145 7.278345 8.048182 18 6 0 -0.863338 7.033940 7.768629 19 6 0 2.979136 4.695366 11.264639 20 6 0 0.124099 6.441115 8.680367 21 6 0 -0.114189 6.366095 10.060064 22 6 0 0.815955 5.792536 10.910348 23 6 0 2.015209 5.286088 10.390443 24 6 0 2.268734 5.363314 9.014988 25 6 0 1.329041 5.936207 8.173047 26 6 0 0.063084 9.648904 2.729765 27 6 0 1.179772 9.297356 1.971191 28 6 0 1.290969 9.730392 0.659124 29 6 0 0.322974 10.513902 0.051132 30 6 0 -0.795759 10.871923 0.795767 31 6 0 -0.904814 10.438425 2.106542 32 1 0 3.992240 11.844992 6.115376 33 1 0 0.847744 12.585383 3.493325 34 1 0 0.913498 7.994716 5.326203 35 1 0 -2.211899 8.970713 4.138447 36 1 0 -2.733200 7.070681 8.954777 37 1 0 -1.027594 6.774991 10.479591 38 1 0 0.624868 5.741253 11.976802 39 1 0 3.197442 4.972039 8.613621 40 1 0 1.520216 5.990324 7.107174 41 1 0 1.956274 8.687227 2.415419 42 1 0 0.444784 10.833871 -0.977526 43 1 0 -1.585662 11.482752 0.372734 44 1 0 -0.939446 11.086310 4.830999 45 1 0 -0.257529 10.108591 6.143625 46 1 0 -0.475113 6.499510 3.636291 47 1 0 -2.250842 6.507577 3.634410 48 1 0 -1.360416 7.421570 2.405473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907968 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240740 4.790052 0.000000 5 N 5.436661 3.891313 5.597120 2.838417 0.000000 6 N 5.915076 5.190704 6.208117 3.085070 1.348369 7 N 7.622595 5.343384 5.635062 4.478678 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367287 9 N 9.343900 12.687026 13.156027 9.017599 10.155741 10 C 7.197944 5.855471 6.178411 4.053641 2.080111 11 C 6.593030 4.035203 5.229656 3.790692 1.345227 12 C 4.083230 3.012065 5.822689 2.419819 1.443817 13 C 4.030934 2.883121 4.878049 1.401433 2.494205 14 C 2.844725 3.002242 5.875092 2.436718 3.842160 15 C 3.713296 3.808269 5.596805 2.953027 5.047944 16 C 1.735557 4.222137 7.159201 2.933438 4.256974 17 C 1.713547 6.327679 9.523569 4.980241 5.912155 18 C 2.541054 6.343760 8.777351 4.077289 5.328708 19 C 8.184604 11.570422 12.255073 7.983138 9.155803 20 C 3.980310 7.628431 9.477668 4.755232 6.038317 21 C 4.696555 8.719161 10.834366 6.079144 7.036161 22 C 6.070422 9.944964 11.632038 6.965869 7.945250 23 C 6.760362 10.211985 11.214443 6.769180 7.987801 24 C 6.292555 9.303421 9.909752 5.610713 7.123360 25 C 4.977691 7.983461 8.970628 4.472279 6.099605 26 C 5.258510 2.373360 3.623314 2.355569 3.015537 27 C 6.417900 3.622586 2.346308 2.645483 3.656408 28 C 7.586999 4.076726 1.341878 4.030659 4.674991 29 C 7.831497 3.615303 2.349865 4.943025 5.150462 30 C 6.916897 2.342547 3.606890 4.793846 4.714922 31 C 5.596669 1.353438 4.065411 3.682804 3.684838 32 H 7.980652 6.930663 6.830544 4.780092 3.122100 33 H 6.782821 3.431379 5.015713 4.275471 2.135545 34 H 4.110054 4.777577 5.736062 0.976366 3.217363 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448669 7.237664 10.603240 6.044147 6.836049 37 H 4.420604 8.729418 11.363486 6.582079 7.289967 38 H 6.768008 10.807968 12.681170 7.988265 8.796390 39 H 7.118212 9.743897 9.749177 5.797415 7.448665 40 H 4.920740 7.362488 7.959618 3.619903 5.597389 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865274 4.503374 2.593572 5.987103 6.119491 43 H 7.356768 2.554236 4.507039 5.763260 5.446316 44 H 4.151764 2.309875 6.139982 3.358440 2.072981 45 H 3.489191 3.837086 6.765938 2.724384 2.041279 46 H 4.206828 4.649767 5.473890 2.615517 5.169267 47 H 3.464308 4.389198 6.571547 3.936616 5.953736 48 H 4.608592 3.471785 4.877948 3.352112 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426368 6.416300 0.000000 9 N 9.162940 11.241691 7.628251 0.000000 10 C 1.320702 1.357182 5.717600 9.927949 0.000000 11 C 2.201903 1.320524 5.654944 11.322659 2.084632 12 C 2.428929 3.599160 3.369686 10.039905 3.467600 13 C 3.296757 4.404941 2.968398 10.008631 4.285967 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731834 6.920459 3.169828 10.357012 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968820 17 C 6.008219 8.025156 2.305287 7.756522 7.324422 18 C 5.221109 7.349929 1.377439 6.859216 6.524979 19 C 8.228268 10.366261 6.483145 1.162239 9.078712 20 C 5.608523 7.846403 2.461030 5.390397 6.827371 21 C 6.522740 8.777598 3.730524 4.829850 7.698378 22 C 7.247493 9.497777 4.874885 3.508083 8.313626 23 C 7.172041 9.376984 5.086127 2.591339 8.142571 24 C 6.347804 8.507695 4.248051 3.509883 7.318972 25 C 5.513727 7.703434 2.867341 4.832066 6.620232 26 C 4.032517 4.368327 4.425232 11.345275 4.659873 27 C 4.408330 4.469457 5.183497 11.515521 4.782688 28 C 5.496012 5.049857 6.532816 12.830092 5.634735 29 C 6.187660 5.515362 7.205976 13.918376 6.311906 30 C 5.926701 5.429376 6.685878 13.787727 6.218836 31 C 4.917773 4.876470 5.360282 12.567064 5.442898 32 H 2.099795 2.149816 6.334947 9.624548 1.081753 33 H 3.230629 2.148021 6.151669 12.269053 3.144841 34 H 3.229008 5.002061 1.921693 8.162673 4.361392 35 H 5.082052 6.130176 3.320910 10.942716 6.139864 36 H 6.876781 8.915199 3.348994 7.712113 8.177482 37 H 6.891953 9.104676 4.071567 5.633663 8.093822 38 H 8.079687 10.312214 5.833896 3.489092 9.114808 39 H 6.608007 8.650397 4.888181 3.492866 7.456571 40 H 5.101117 7.181667 2.519353 5.646940 6.183437 41 H 4.195565 4.527644 4.927262 10.708768 4.579666 42 H 7.135897 6.242020 8.279488 14.920584 7.138380 43 H 6.722912 6.104806 7.446189 14.699344 6.989616 44 H 3.256577 3.959818 4.084378 10.971975 4.115712 45 H 2.511937 4.184315 2.758651 9.215211 3.742741 46 H 5.628506 6.944565 2.986742 9.629659 6.651281 47 H 6.629795 7.911759 3.467921 10.535648 7.733247 48 H 6.080012 6.931680 4.176793 11.319266 6.978182 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788021 2.542724 1.564091 0.000000 15 C 5.879774 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782151 4.813014 3.912257 4.670203 18 C 6.661862 4.379521 4.266506 3.668016 4.343729 19 C 10.360929 8.962788 8.925031 8.915561 9.256352 20 C 7.374863 5.359820 5.279502 4.930516 5.474339 21 C 8.368733 6.405256 6.525920 6.142994 6.763844 22 C 9.246650 7.484604 7.592209 7.340618 7.878807 23 C 9.242913 7.673302 7.625209 7.538688 7.927441 24 C 8.352192 6.826716 6.592811 6.594152 6.866879 25 C 7.375558 5.627586 5.337020 5.232400 5.557432 26 C 3.298166 2.514032 1.523567 2.534569 2.995633 27 C 3.710395 3.580682 2.532167 3.620004 3.662516 28 C 4.375661 4.720968 3.806714 4.767385 4.656429 29 C 4.688525 5.079993 4.350247 5.121796 5.096048 30 C 4.363245 4.392022 3.848214 4.420223 4.637412 31 C 3.672802 3.108369 2.562050 3.123246 3.615748 32 H 3.129313 4.453988 5.212207 6.623387 7.622729 33 H 1.081194 2.858399 3.576234 4.862503 5.899880 34 H 4.366786 2.653892 1.922022 2.480057 3.073655 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123983 5.740239 5.872315 4.948580 5.669753 37 H 8.615882 6.560168 6.818615 6.309548 7.041513 38 H 10.087227 8.347753 8.555190 8.272379 8.857746 39 H 8.597742 7.282566 6.933640 7.070186 7.209458 40 H 6.820378 5.136498 4.617555 4.606837 4.785553 41 H 3.993792 3.820293 2.723204 3.860303 3.814277 42 H 5.520901 6.127853 5.434079 6.172878 6.060658 43 H 5.014867 5.072944 4.697425 5.095099 5.350760 44 H 2.726356 1.091399 2.187958 2.814948 4.224995 45 H 3.301554 1.091499 2.176595 2.730012 4.173125 46 H 6.055752 4.217260 2.780181 2.167488 1.092404 47 H 6.834433 4.708818 3.511356 2.171037 1.093014 48 H 5.861766 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760421 27 C 4.869611 7.232941 6.550393 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959616 12.727804 9.090936 31 C 4.526454 6.850060 6.606926 11.486450 7.762237 32 H 6.751978 7.919936 7.032504 8.868960 7.123453 33 H 5.723515 7.622182 7.212804 11.277789 8.073481 34 H 2.436185 4.184681 3.169492 7.100535 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738688 2.728250 4.582033 2.162193 38 H 6.863800 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272195 9.761655 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513101 8.771917 8.661001 13.621292 9.867023 44 H 3.381925 5.137864 5.005713 9.878825 6.125896 45 H 2.550381 3.917349 3.530031 8.124271 4.475609 46 H 2.764064 4.794658 4.184801 8.566123 5.079878 47 H 2.689893 4.481077 4.392493 9.426408 5.577315 48 H 3.434239 5.704171 5.400073 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033776 9.075260 9.029449 7.920555 6.709403 27 C 8.700373 9.608572 9.363335 8.141105 7.055681 28 C 10.083186 10.991813 10.722636 9.478811 8.417620 29 C 10.843161 11.851452 11.708760 10.519755 9.377258 30 C 10.324448 11.432522 11.452550 10.358160 9.126902 31 C 8.970366 10.102096 10.183129 9.140830 7.877980 32 H 7.902002 8.349418 8.074904 7.306872 6.800029 33 H 9.095434 10.057635 10.110040 9.201426 8.145121 34 H 5.110576 6.003481 5.847816 4.729489 3.537606 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928707 4.249049 5.271935 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253186 9.046734 8.670193 7.395968 6.411850 42 H 11.920649 12.917987 12.746563 11.537076 10.416430 43 H 11.053948 12.214239 12.317443 11.269092 10.005226 44 H 7.092573 8.250089 8.560373 7.781443 6.545142 45 H 5.418977 6.519382 6.815961 6.094618 4.903524 46 H 6.435288 7.421494 7.300183 6.144104 4.914717 47 H 6.773060 7.928165 8.083020 7.119446 5.808722 48 H 7.826869 8.928787 8.928318 7.816190 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632356 5.619137 6.445082 7.211821 7.222883 33 H 3.133947 3.638442 4.047236 4.051556 3.593587 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295013 8.309026 9.596138 10.023516 9.207202 37 H 8.337191 9.144816 10.514357 11.160476 10.517369 38 H 10.054503 10.633252 12.018600 12.848771 12.383760 39 H 8.143526 8.179317 9.463116 10.596746 10.577009 40 H 5.888136 6.118062 7.457748 8.466633 8.308286 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976795 4.043477 45 H 3.459559 4.486998 5.711448 6.133493 5.428808 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005068 4.724222 5.637667 5.959450 5.405800 48 H 2.663181 3.187433 3.925587 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483080 0.000000 33 H 3.099041 4.160671 0.000000 34 H 4.432177 4.992602 4.943480 0.000000 35 H 2.826886 7.117660 4.779481 3.483022 0.000000 36 H 7.847485 8.722832 8.547664 5.226739 5.203741 37 H 9.140228 8.363613 9.278225 5.640299 6.814241 38 H 11.037454 9.107752 10.902347 7.027935 8.939602 39 H 9.436734 7.355978 9.471088 5.015983 8.079452 40 H 7.118475 6.432085 7.550293 2.749100 5.623588 41 H 3.368667 5.273170 4.193606 3.168536 4.519165 42 H 3.389583 7.994753 4.818577 6.929466 6.058259 43 H 2.135477 8.013872 4.107962 6.553553 4.569803 44 H 2.800647 5.152354 2.688985 3.638212 2.564082 45 H 4.101928 4.590907 3.792126 2.551068 3.022428 46 H 4.247332 7.394410 6.229626 2.649469 3.061933 47 H 4.426933 8.580167 6.823552 3.884172 2.514479 48 H 3.065672 7.872799 5.720520 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306856 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761550 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808574 10.093139 7.332178 5.429181 42 H 11.086561 12.243690 13.920554 11.572739 9.485720 43 H 9.717750 11.163467 13.134140 11.540350 9.228538 44 H 6.028961 7.106464 9.059758 8.294961 6.099179 45 H 4.822906 5.523267 7.340178 6.664972 4.587911 46 H 5.806159 6.871090 8.446836 6.371392 4.035794 47 H 5.371783 6.958760 8.857340 7.538847 5.152525 48 H 6.700824 8.106800 9.918425 8.081792 5.696709 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976520 4.522266 0.000000 45 H 4.562973 7.192362 6.079099 1.773114 0.000000 46 H 3.491172 6.396891 6.059441 4.762528 4.399947 47 H 4.892508 6.874094 5.986097 4.910843 4.820451 48 H 3.549988 5.132955 4.547083 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917410992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000016 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2962 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2813 2691. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000007 -0.000000344 -0.000000285 2 9 0.000000069 0.000000437 0.000000331 3 9 0.000000387 0.000001060 0.000000326 4 8 0.000000094 0.000000163 0.000000083 5 7 -0.000000191 0.000000056 0.000000456 6 7 0.000000037 -0.000000053 0.000000730 7 7 -0.000000139 0.000000120 0.000001044 8 7 0.000000039 -0.000000171 -0.000000455 9 7 -0.000000431 -0.000001055 -0.000000571 10 6 -0.000000068 0.000000120 0.000000650 11 6 0.000000144 0.000000424 0.000000717 12 6 -0.000000086 -0.000000047 0.000000270 13 6 0.000000029 0.000000218 0.000000096 14 6 0.000000136 0.000000204 -0.000000137 15 6 0.000000200 0.000000325 -0.000000362 16 6 -0.000000052 -0.000000169 -0.000000289 17 6 -0.000000251 -0.000000547 -0.000000459 18 6 -0.000000342 -0.000000421 -0.000000245 19 6 -0.000000207 -0.000001060 -0.000000395 20 6 -0.000000160 -0.000000594 -0.000000334 21 6 -0.000000300 -0.000000860 -0.000000341 22 6 -0.000000335 -0.000000963 -0.000000473 23 6 -0.000000359 -0.000000812 -0.000000447 24 6 -0.000000155 -0.000000625 -0.000000425 25 6 -0.000000082 -0.000000486 -0.000000475 26 6 0.000000111 0.000000508 0.000000247 27 6 0.000000274 0.000000658 0.000000158 28 6 0.000000278 0.000000945 0.000000252 29 6 0.000000360 0.000000968 0.000000406 30 6 0.000000352 0.000000803 0.000000291 31 6 0.000000311 0.000000535 0.000000178 32 1 -0.000000165 -0.000000037 0.000000889 33 1 0.000000004 0.000000365 0.000000779 34 1 0.000000052 0.000000045 -0.000000077 35 1 0.000000073 0.000000178 -0.000000127 36 1 -0.000000179 -0.000000710 -0.000000527 37 1 -0.000000322 -0.000000934 -0.000000440 38 1 -0.000000407 -0.000001163 -0.000000486 39 1 -0.000000127 -0.000000513 -0.000000444 40 1 -0.000000070 -0.000000268 -0.000000400 41 1 0.000000234 0.000000591 0.000000159 42 1 0.000000421 0.000001171 0.000000451 43 1 0.000000301 0.000000872 0.000000408 44 1 -0.000000038 0.000000112 0.000000349 45 1 -0.000000092 -0.000000137 0.000000256 46 1 0.000000186 0.000000311 -0.000000431 47 1 0.000000195 0.000000262 -0.000000563 48 1 0.000000265 0.000000517 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001171 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000037 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= 2.27D-11 DEPred=-2.94D-12 R=-7.72D+00 Trust test=-7.72D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.74091146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 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 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.099000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974689 6.690759 2 9 0 -2.005711 10.809887 2.800686 3 9 0 2.376886 9.376350 -0.045203 4 8 0 1.082204 8.429153 4.468246 5 7 0 1.113722 11.197463 5.094419 6 7 0 2.110730 10.925699 5.960570 7 7 0 2.709664 12.600575 4.564311 8 7 0 -0.487485 7.381423 6.489829 9 7 0 3.762026 4.214168 11.976208 10 6 0 3.041268 11.791814 5.602526 11 6 0 1.488452 12.192843 4.270749 12 6 0 -0.111225 10.433390 5.111897 13 6 0 -0.056026 9.193825 4.178893 14 6 0 -1.351085 8.339116 4.375553 15 6 0 -1.359635 7.114137 3.454087 16 6 0 -1.472872 7.892047 5.805469 17 6 0 -2.183146 7.278341 8.048179 18 6 0 -0.863339 7.033937 7.768627 19 6 0 2.979137 4.695372 11.264641 20 6 0 0.124099 6.441114 8.680365 21 6 0 -0.114181 6.366114 10.060065 22 6 0 0.815964 5.792557 10.910350 23 6 0 2.015209 5.286092 10.390444 24 6 0 2.268726 5.363299 9.014986 25 6 0 1.329034 5.936189 8.173044 26 6 0 0.063086 9.648903 2.729765 27 6 0 1.179774 9.297357 1.971191 28 6 0 1.290971 9.730396 0.659125 29 6 0 0.322976 10.513908 0.051135 30 6 0 -0.795757 10.871927 0.795770 31 6 0 -0.904812 10.438426 2.106544 32 1 0 3.992241 11.844988 6.115373 33 1 0 0.847734 12.585392 3.493339 34 1 0 0.913499 7.994711 5.326201 35 1 0 -2.211899 8.970710 4.138444 36 1 0 -2.733201 7.070675 8.954774 37 1 0 -1.027580 6.775024 10.479592 38 1 0 0.624883 5.741289 11.976806 39 1 0 3.197429 4.972011 8.613618 40 1 0 1.520202 5.990292 7.107169 41 1 0 1.956275 8.687227 2.415417 42 1 0 0.444786 10.833879 -0.977523 43 1 0 -1.585660 11.482757 0.372739 44 1 0 -0.939447 11.086305 4.831001 45 1 0 -0.257530 10.108584 6.143626 46 1 0 -0.475113 6.499507 3.636286 47 1 0 -2.250841 6.507576 3.634403 48 1 0 -1.360413 7.421570 2.405469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436660 3.891309 5.597120 2.838419 0.000000 6 N 5.915079 5.190700 6.208111 3.085067 1.348369 7 N 7.622594 5.343379 5.635068 4.478684 2.190152 8 N 2.553890 5.260147 7.408846 2.765585 4.367287 9 N 9.343900 12.687021 13.156028 9.017597 10.155734 10 C 7.197945 5.855467 6.178407 4.053642 2.080111 11 C 6.593028 4.035199 5.229664 3.790699 1.345227 12 C 4.083229 3.012063 5.822689 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713297 3.808269 5.596805 2.953026 5.047944 16 C 1.735558 4.222136 7.159201 2.933439 4.256974 17 C 1.713547 6.327676 9.523569 4.980241 5.912153 18 C 2.541053 6.343757 8.777351 4.077288 5.328706 19 C 8.184603 11.570417 12.255074 7.983137 9.155796 20 C 3.980310 7.628427 9.477669 4.755230 6.038313 21 C 4.696555 8.719151 10.834361 6.079138 7.036144 22 C 6.070423 9.944954 11.632034 6.965863 7.945233 23 C 6.760362 10.211980 11.214444 6.769178 7.987795 24 C 6.292555 9.303422 9.909758 5.610717 7.123366 25 C 4.977690 7.983463 8.970635 4.472284 6.099614 26 C 5.258509 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645483 3.656408 28 C 7.586999 4.076726 1.341878 4.030659 4.674991 29 C 7.831496 3.615303 2.349865 4.943025 5.150460 30 C 6.916895 2.342547 3.606889 4.793846 4.714919 31 C 5.596668 1.353438 4.065411 3.682803 3.684835 32 H 7.980655 6.930658 6.830538 4.780091 3.122100 33 H 6.782817 3.431375 5.015729 4.275481 2.135545 34 H 4.110055 4.777576 5.736063 0.976365 3.217364 35 H 2.840965 2.283568 6.222892 3.354574 4.114860 36 H 2.448669 7.237661 10.603240 6.044147 6.836046 37 H 4.420604 8.729402 11.363476 6.582068 7.289940 38 H 6.768009 10.807955 12.681163 7.988256 8.796366 39 H 7.118211 9.743903 9.749188 5.797424 7.448681 40 H 4.920738 7.362496 7.959631 3.619917 5.597411 41 H 6.556614 4.511258 2.589683 2.246042 3.766727 42 H 8.865273 4.503374 2.593572 5.987103 6.119489 43 H 7.356766 2.554236 4.507039 5.763260 5.446312 44 H 4.151762 2.309871 6.139982 3.358440 2.072980 45 H 3.489191 3.837084 6.765938 2.724385 2.041280 46 H 4.206828 4.649767 5.473891 2.615517 5.169269 47 H 3.464309 4.389197 6.571546 3.936616 5.953736 48 H 4.608593 3.471786 4.877946 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416301 0.000000 9 N 9.162932 11.241686 7.628250 0.000000 10 C 1.320702 1.357182 5.717601 9.927943 0.000000 11 C 2.201904 1.320524 5.654945 11.322654 2.084632 12 C 2.428930 3.599160 3.369684 10.039899 3.467600 13 C 3.296755 4.404944 2.968397 10.008628 4.285967 14 C 4.602919 5.889427 2.476518 10.046346 5.720084 15 C 5.731832 6.920462 3.169829 10.357016 6.772327 16 C 4.697798 6.419058 1.303868 8.888699 5.968821 17 C 6.008220 8.025154 2.305287 7.756522 7.324423 18 C 5.221108 7.349928 1.377439 6.859216 6.524979 19 C 8.228261 10.366256 6.483145 1.162239 9.078706 20 C 5.608520 7.846401 2.461030 5.390397 6.827369 21 C 6.522722 8.777580 3.730523 4.829850 7.698360 22 C 7.247475 9.497759 4.874883 3.508083 8.313608 23 C 7.172035 9.376980 5.086127 2.591339 8.142566 24 C 6.347812 8.507708 4.248052 3.509883 7.318983 25 C 5.513737 7.703449 2.867343 4.832066 6.620246 26 C 4.032512 4.368329 4.425231 11.345273 4.659870 27 C 4.408325 4.469462 5.183497 11.515520 4.782685 28 C 5.496006 5.049861 6.532816 12.830092 5.634731 29 C 6.187654 5.515362 7.205976 13.918375 6.311901 30 C 5.926695 5.429374 6.685877 13.787724 6.218831 31 C 4.917768 4.876468 5.360281 12.567061 5.442894 32 H 2.099795 2.149816 6.334949 9.624542 1.081753 33 H 3.230629 2.148021 6.151670 12.269048 3.144841 34 H 3.229006 5.002066 1.921694 8.162671 4.361393 35 H 5.082051 6.130176 3.320910 10.942715 6.139864 36 H 6.876782 8.915196 3.348994 7.712112 8.177482 37 H 6.891926 9.104646 4.071564 5.633663 8.093793 38 H 8.079663 10.312187 5.833895 3.489092 9.114781 39 H 6.608024 8.650421 4.888183 3.492866 7.456593 40 H 5.101142 7.181697 2.519357 5.646941 6.183466 41 H 4.195560 4.527651 4.927262 10.708768 4.579665 42 H 7.135891 6.242020 8.279488 14.920583 7.138375 43 H 6.722906 6.104801 7.446188 14.699341 6.989610 44 H 3.256578 3.959816 4.084376 10.971969 4.115712 45 H 2.511939 4.184314 2.758649 9.215204 3.742742 46 H 5.628504 6.944570 2.986743 9.629663 6.651282 47 H 6.629794 7.911762 3.467923 10.535654 7.733247 48 H 6.080008 6.931682 4.176794 11.319269 6.978180 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374605 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879778 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204300 4.782149 4.813013 3.912257 4.670205 18 C 6.661860 4.379517 4.266504 3.668016 4.343731 19 C 10.360924 8.962782 8.925028 8.915561 9.256356 20 C 7.374860 5.359815 5.279500 4.930516 5.474341 21 C 8.368715 6.405241 6.525912 6.142992 6.763849 22 C 9.246633 7.484589 7.592201 7.340616 7.878812 23 C 9.242908 7.673295 7.625206 7.538688 7.927444 24 C 8.352202 6.826719 6.592814 6.594154 6.866880 25 C 7.375570 5.627591 5.337024 5.232403 5.557433 26 C 3.298170 2.514032 1.523566 2.534569 2.995633 27 C 3.710403 3.580682 2.532167 3.620004 3.662516 28 C 4.375668 4.720967 3.806715 4.767384 4.656429 29 C 4.688528 5.079993 4.350247 5.121795 5.096048 30 C 4.363245 4.392021 3.848214 4.420222 4.637412 31 C 3.672801 3.108367 2.562049 3.123245 3.615748 32 H 3.129313 4.453988 5.212206 6.623387 7.622728 33 H 1.081194 2.858399 3.576240 4.862506 5.899886 34 H 4.366791 2.653892 1.922023 2.480059 3.073657 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123979 5.740236 5.872314 4.948581 5.669756 37 H 8.615852 6.560145 6.818601 6.309543 7.041519 38 H 10.087201 8.347733 8.555179 8.272376 8.857752 39 H 8.597763 7.282575 6.933648 7.070189 7.209459 40 H 6.820405 5.136514 4.617566 4.606841 4.785551 41 H 3.993802 3.820294 2.723205 3.860303 3.814276 42 H 5.520903 6.127852 5.434079 6.172877 6.060658 43 H 5.014864 5.072942 4.697424 5.095098 5.350760 44 H 2.726353 1.091399 2.187957 2.814947 4.224993 45 H 3.301553 1.091499 2.176595 2.730013 4.173125 46 H 6.055758 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719756 3.026625 2.501583 3.716315 1.402132 22 C 5.975486 4.403889 3.772468 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290040 6.760420 27 C 4.869611 7.232941 6.550392 10.525407 7.367876 28 C 6.123987 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983443 8.548521 12.909426 9.544151 30 C 5.868156 8.211951 7.959615 12.727801 9.090934 31 C 4.526454 6.850058 6.606924 11.486447 7.762234 32 H 6.751980 7.919938 7.032505 8.868954 7.123452 33 H 5.723516 7.622177 7.212801 11.277785 8.073477 34 H 2.436186 4.184682 3.169492 7.100533 3.779845 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938675 37 H 4.826329 2.738691 2.728249 4.582034 2.162193 38 H 6.863799 5.067708 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631996 2.674342 3.407062 40 H 3.777510 4.032288 2.684769 4.592373 2.151113 41 H 4.887107 7.130762 6.272196 9.761656 6.903004 42 H 7.638113 10.050432 9.625273 13.927483 10.614802 43 H 6.513100 8.771915 8.660999 13.621288 9.867021 44 H 3.381924 5.137861 5.005709 9.878818 6.125891 45 H 2.550381 3.917346 3.530027 8.124265 4.475603 46 H 2.764064 4.794659 4.184802 8.566128 5.079882 47 H 2.689894 4.481081 4.392496 9.426415 5.577320 48 H 3.434239 5.704172 5.400074 10.234685 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400755 0.000000 25 C 2.414239 2.788677 2.410461 1.385674 0.000000 26 C 8.033768 9.075253 9.029447 7.920559 6.709408 27 C 8.700367 9.608567 9.363334 8.141111 7.055686 28 C 10.083180 10.991808 10.722636 9.478816 8.417626 29 C 10.843154 11.851445 11.708758 10.519760 9.377263 30 C 10.324440 11.432514 11.452548 10.358164 9.126906 31 C 8.970358 10.102088 10.183126 9.140833 7.877983 32 H 7.901985 8.349400 8.074900 7.306884 6.800043 33 H 9.095416 10.057618 10.110036 9.201436 8.145132 34 H 5.110570 6.003475 5.847815 4.729493 3.537611 35 H 6.800731 8.070150 8.398354 7.541225 6.166402 36 H 2.928710 4.249051 5.271934 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395887 3.872885 3.394234 2.143170 1.084234 41 H 8.253181 9.046730 8.670193 7.395974 6.411857 42 H 11.920643 12.917981 12.746562 11.537081 10.416436 43 H 11.053939 12.214231 12.317440 11.269095 10.005229 44 H 7.092558 8.250074 8.560366 7.781446 6.545147 45 H 5.418960 6.519367 6.815955 6.094621 4.903529 46 H 6.435294 7.421500 7.300187 6.144106 4.914717 47 H 6.773069 7.928175 8.083026 7.119448 5.808722 48 H 7.826872 8.928791 8.928321 7.816191 6.534861 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723562 2.395385 1.384899 32 H 5.632352 5.619132 6.445076 7.211814 7.222877 33 H 3.133957 3.638456 4.047250 4.051566 3.593592 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051054 4.097994 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337179 9.144805 10.514346 11.160464 10.517355 38 H 10.054493 10.633243 12.018592 12.848762 12.383749 39 H 8.143534 8.179327 9.463127 10.596755 10.577017 40 H 5.888148 6.118074 7.457760 8.466644 8.308296 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084138 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921159 4.976793 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321165 3.652281 4.735101 5.441109 5.223926 47 H 4.005067 4.724222 5.637666 5.959449 5.405799 48 H 2.663180 3.187431 3.925586 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483074 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432177 4.992602 4.943487 0.000000 35 H 2.826885 7.117659 4.779481 3.483024 0.000000 36 H 7.847483 8.722834 8.547658 5.226739 5.203741 37 H 9.140214 8.363584 9.278195 5.640289 6.814236 38 H 11.037442 9.107725 10.902322 7.027927 8.939598 39 H 9.436741 7.356002 9.471108 5.015990 8.079455 40 H 7.118485 6.432115 7.550319 2.749114 5.623592 41 H 3.368667 5.273166 4.193622 3.168537 4.519165 42 H 3.389583 7.994745 4.818586 6.929466 6.058258 43 H 2.135477 8.013865 4.107962 6.553553 4.569802 44 H 2.800645 5.152355 2.688980 3.638212 2.564081 45 H 4.101926 4.590909 3.792124 2.551069 3.022428 46 H 4.247333 7.394409 6.229635 2.649470 3.061933 47 H 4.426932 8.580167 6.823556 3.884174 2.514479 48 H 3.065672 7.872796 5.720527 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306865 0.000000 38 H 4.709212 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761544 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808565 10.093132 7.332188 5.429194 42 H 11.086560 12.243678 13.920544 11.572749 9.485731 43 H 9.717748 11.163453 13.134128 11.540357 9.228547 44 H 6.028958 7.106440 9.059738 8.294970 6.099193 45 H 4.822903 5.523242 7.340157 6.664982 4.587927 46 H 5.806161 6.871096 8.446843 6.371392 4.035790 47 H 5.371787 6.958772 8.857352 7.538845 5.152519 48 H 6.700826 8.106804 9.918429 8.081793 5.696708 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976518 4.522263 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491173 6.396892 6.059442 4.762527 4.399948 47 H 4.892508 6.874094 5.986096 4.910841 4.820452 48 H 3.549986 5.132955 4.547083 4.414827 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918456376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000017 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2795. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2858 2397. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2795. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3112 1482. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000177 -0.000000264 -0.000000454 2 9 0.000000229 0.000000394 0.000000138 3 9 0.000000411 0.000001057 0.000000291 4 8 0.000000083 0.000000261 -0.000000023 5 7 0.000000091 0.000000158 0.000000601 6 7 -0.000000247 -0.000000050 0.000000427 7 7 0.000000024 0.000000322 0.000000803 8 7 -0.000000076 -0.000000287 -0.000000012 9 7 -0.000000301 -0.000001140 -0.000000461 10 6 -0.000000132 0.000000003 0.000000954 11 6 -0.000000154 0.000000070 0.000000792 12 6 0.000000007 0.000000162 0.000000356 13 6 0.000000134 0.000000222 0.000000087 14 6 0.000000048 0.000000100 -0.000000194 15 6 0.000000178 0.000000302 -0.000000410 16 6 -0.000000072 -0.000000060 -0.000000176 17 6 -0.000000009 -0.000000536 -0.000000450 18 6 0.000000131 -0.000000514 -0.000000453 19 6 -0.000000446 -0.000000910 -0.000000579 20 6 -0.000000187 -0.000000583 -0.000000489 21 6 -0.000000283 -0.000000833 -0.000000573 22 6 -0.000000373 -0.000000976 -0.000000434 23 6 -0.000000213 -0.000000885 -0.000000519 24 6 -0.000000217 -0.000000556 -0.000000469 25 6 -0.000000229 -0.000000426 -0.000000296 26 6 0.000000224 0.000000472 0.000000116 27 6 0.000000216 0.000000658 0.000000262 28 6 0.000000411 0.000000836 0.000000350 29 6 0.000000347 0.000001008 0.000000304 30 6 0.000000198 0.000000845 0.000000406 31 6 0.000000075 0.000000612 0.000000353 32 1 -0.000000107 -0.000000001 0.000000889 33 1 0.000000065 0.000000371 0.000000790 34 1 -0.000000018 0.000000028 -0.000000011 35 1 0.000000109 0.000000163 -0.000000100 36 1 -0.000000292 -0.000000736 -0.000000441 37 1 -0.000000347 -0.000000975 -0.000000403 38 1 -0.000000427 -0.000001196 -0.000000467 39 1 -0.000000156 -0.000000475 -0.000000413 40 1 -0.000000039 -0.000000273 -0.000000316 41 1 0.000000213 0.000000613 0.000000144 42 1 0.000000430 0.000001185 0.000000394 43 1 0.000000305 0.000000875 0.000000377 44 1 -0.000000011 0.000000044 0.000000405 45 1 -0.000000080 -0.000000153 0.000000217 46 1 0.000000205 0.000000307 -0.000000429 47 1 0.000000197 0.000000257 -0.000000565 48 1 0.000000260 0.000000504 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001196 RMS 0.000000455 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 0.000000043 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=-4.10D-12 R= 7.10D+00 Trust test= 7.10D+00 RLast= 3.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.97890307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 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D102 0.01401 -0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12551 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 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 0.000010 0.000004 NO Predicted change in Energy=-4.206921D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974694 6.690763 2 9 0 -2.005713 10.809887 2.800683 3 9 0 2.376883 9.376345 -0.045204 4 8 0 1.082204 8.429157 4.468247 5 7 0 1.113724 11.197465 5.094417 6 7 0 2.110728 10.925705 5.960574 7 7 0 2.709671 12.600569 4.564304 8 7 0 -0.487484 7.381427 6.489831 9 7 0 3.762024 4.214162 11.976207 10 6 0 3.041270 11.791816 5.602526 11 6 0 1.488459 12.192837 4.270740 12 6 0 -0.111225 10.433394 5.111896 13 6 0 -0.056027 9.193828 4.178893 14 6 0 -1.351086 8.339119 4.375555 15 6 0 -1.359636 7.114139 3.454091 16 6 0 -1.472871 7.892053 5.805473 17 6 0 -2.183145 7.278345 8.048182 18 6 0 -0.863338 7.033940 7.768629 19 6 0 2.979136 4.695367 11.264640 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114189 6.366096 10.060064 22 6 0 0.815955 5.792537 10.910348 23 6 0 2.015209 5.286089 10.390444 24 6 0 2.268734 5.363315 9.014989 25 6 0 1.329042 5.936206 8.173047 26 6 0 0.063084 9.648904 2.729764 27 6 0 1.179772 9.297356 1.971190 28 6 0 1.290969 9.730392 0.659124 29 6 0 0.322973 10.513903 0.051132 30 6 0 -0.795760 10.871924 0.795767 31 6 0 -0.904814 10.438425 2.106543 32 1 0 3.992241 11.844991 6.115377 33 1 0 0.847745 12.585382 3.493325 34 1 0 0.913498 7.994715 5.326202 35 1 0 -2.211899 8.970713 4.138446 36 1 0 -2.733200 7.070680 8.954776 37 1 0 -1.027594 6.774992 10.479590 38 1 0 0.624868 5.741254 11.976802 39 1 0 3.197442 4.972039 8.613621 40 1 0 1.520216 5.990323 7.107174 41 1 0 1.956273 8.687227 2.415418 42 1 0 0.444783 10.833872 -0.977526 43 1 0 -1.585663 11.482753 0.372735 44 1 0 -0.939446 11.086310 4.831000 45 1 0 -0.257528 10.108590 6.143625 46 1 0 -0.475113 6.499509 3.636290 47 1 0 -2.250842 6.507577 3.634410 48 1 0 -1.360416 7.421570 2.405473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240740 4.790052 0.000000 5 N 5.436661 3.891313 5.597120 2.838417 0.000000 6 N 5.915076 5.190704 6.208117 3.085070 1.348369 7 N 7.622595 5.343384 5.635063 4.478677 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367287 9 N 9.343900 12.687025 13.156028 9.017599 10.155740 10 C 7.197944 5.855471 6.178411 4.053641 2.080111 11 C 6.593030 4.035203 5.229656 3.790692 1.345227 12 C 4.083230 3.012065 5.822689 2.419819 1.443817 13 C 4.030934 2.883121 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875092 2.436718 3.842160 15 C 3.713296 3.808269 5.596805 2.953027 5.047944 16 C 1.735557 4.222137 7.159201 2.933439 4.256974 17 C 1.713547 6.327678 9.523569 4.980241 5.912155 18 C 2.541054 6.343759 8.777351 4.077289 5.328708 19 C 8.184604 11.570421 12.255074 7.983139 9.155801 20 C 3.980310 7.628430 9.477668 4.755232 6.038316 21 C 4.696554 8.719160 10.834366 6.079145 7.036160 22 C 6.070422 9.944963 11.632038 6.965869 7.945249 23 C 6.760362 10.211984 11.214444 6.769180 7.987800 24 C 6.292555 9.303421 9.909753 5.610714 7.123359 25 C 4.977691 7.983461 8.970629 4.472279 6.099604 26 C 5.258509 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645483 3.656408 28 C 7.586999 4.076727 1.341878 4.030659 4.674991 29 C 7.831496 3.615303 2.349865 4.943025 5.150462 30 C 6.916896 2.342547 3.606890 4.793846 4.714922 31 C 5.596669 1.353438 4.065411 3.682804 3.684838 32 H 7.980652 6.930663 6.830546 4.780092 3.122100 33 H 6.782821 3.431379 5.015712 4.275470 2.135545 34 H 4.110054 4.777576 5.736062 0.976366 3.217363 35 H 2.840965 2.283568 6.222893 3.354573 4.114860 36 H 2.448669 7.237663 10.603240 6.044147 6.836048 37 H 4.420603 8.729416 11.363486 6.582079 7.289966 38 H 6.768008 10.807967 12.681171 7.988266 8.796388 39 H 7.118212 9.743897 9.749179 5.797416 7.448665 40 H 4.920740 7.362488 7.959619 3.619904 5.597388 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865273 4.503374 2.593573 5.987103 6.119491 43 H 7.356767 2.554236 4.507039 5.763260 5.446316 44 H 4.151764 2.309875 6.139983 3.358440 2.072981 45 H 3.489191 3.837086 6.765938 2.724384 2.041279 46 H 4.206828 4.649767 5.473890 2.615517 5.169267 47 H 3.464307 4.389198 6.571547 3.936616 5.953736 48 H 4.608592 3.471785 4.877947 3.352112 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162938 11.241689 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927947 0.000000 11 C 2.201903 1.320524 5.654944 11.322658 2.084632 12 C 2.428929 3.599160 3.369686 10.039904 3.467600 13 C 3.296757 4.404941 2.968398 10.008631 4.285967 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731834 6.920459 3.169828 10.357013 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968820 17 C 6.008218 8.025155 2.305286 7.756522 7.324422 18 C 5.221108 7.349929 1.377438 6.859215 6.524979 19 C 8.228267 10.366259 6.483145 1.162239 9.078710 20 C 5.608522 7.846402 2.461029 5.390397 6.827370 21 C 6.522738 8.777597 3.730524 4.829850 7.698376 22 C 7.247491 9.497775 4.874884 3.508083 8.313624 23 C 7.172039 9.376982 5.086127 2.591339 8.142570 24 C 6.347803 8.507694 4.248051 3.509883 7.318971 25 C 5.513726 7.703434 2.867341 4.832066 6.620232 26 C 4.032517 4.368327 4.425232 11.345275 4.659873 27 C 4.408331 4.469457 5.183497 11.515522 4.782688 28 C 5.496012 5.049858 6.532816 12.830093 5.634736 29 C 6.187660 5.515362 7.205976 13.918377 6.311907 30 C 5.926701 5.429377 6.685878 13.787727 6.218837 31 C 4.917773 4.876470 5.360282 12.567064 5.442899 32 H 2.099795 2.149816 6.334947 9.624546 1.081753 33 H 3.230629 2.148021 6.151669 12.269052 3.144841 34 H 3.229008 5.002061 1.921694 8.162674 4.361392 35 H 5.082052 6.130176 3.320910 10.942715 6.139864 36 H 6.876781 8.915198 3.348993 7.712112 8.177482 37 H 6.891952 9.104675 4.071567 5.633663 8.093820 38 H 8.079686 10.312213 5.833896 3.489092 9.114806 39 H 6.608006 8.650396 4.888181 3.492866 7.456570 40 H 5.101117 7.181667 2.519354 5.646940 6.183437 41 H 4.195565 4.527644 4.927262 10.708769 4.579667 42 H 7.135897 6.242020 8.279488 14.920585 7.138381 43 H 6.722912 6.104806 7.446189 14.699344 6.989617 44 H 3.256577 3.959819 4.084378 10.971974 4.115712 45 H 2.511936 4.184314 2.758650 9.215209 3.742740 46 H 5.628506 6.944565 2.986742 9.629660 6.651281 47 H 6.629795 7.911759 3.467921 10.535649 7.733247 48 H 6.080012 6.931680 4.176794 11.319267 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788021 2.542724 1.564091 0.000000 15 C 5.879774 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782151 4.813014 3.912256 4.670203 18 C 6.661862 4.379520 4.266506 3.668016 4.343729 19 C 10.360927 8.962787 8.925031 8.915561 9.256353 20 C 7.374862 5.359819 5.279502 4.930516 5.474339 21 C 8.368732 6.405255 6.525919 6.142994 6.763844 22 C 9.246648 7.484603 7.592208 7.340618 7.878807 23 C 9.242912 7.673301 7.625208 7.538688 7.927441 24 C 8.352191 6.826715 6.592812 6.594152 6.866879 25 C 7.375557 5.627585 5.337020 5.232401 5.557433 26 C 3.298166 2.514032 1.523567 2.534569 2.995633 27 C 3.710395 3.580682 2.532167 3.620004 3.662516 28 C 4.375661 4.720968 3.806714 4.767385 4.656429 29 C 4.688525 5.079993 4.350247 5.121796 5.096048 30 C 4.363245 4.392022 3.848214 4.420223 4.637412 31 C 3.672802 3.108369 2.562050 3.123246 3.615748 32 H 3.129313 4.453988 5.212207 6.623387 7.622729 33 H 1.081194 2.858399 3.576233 4.862503 5.899880 34 H 4.366785 2.653892 1.922022 2.480057 3.073655 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123983 5.740238 5.872314 4.948580 5.669753 37 H 8.615880 6.560167 6.818614 6.309547 7.041513 38 H 10.087225 8.347751 8.555190 8.272379 8.857746 39 H 8.597742 7.282565 6.933641 7.070186 7.209459 40 H 6.820378 5.136499 4.617555 4.606838 4.785553 41 H 3.993792 3.820293 2.723204 3.860303 3.814277 42 H 5.520901 6.127853 5.434079 6.172878 6.060658 43 H 5.014867 5.072944 4.697425 5.095098 5.350760 44 H 2.726356 1.091399 2.187958 2.814949 4.224995 45 H 3.301554 1.091499 2.176594 2.730012 4.173125 46 H 6.055752 4.217260 2.780181 2.167488 1.092404 47 H 6.834433 4.708818 3.511356 2.171037 1.093014 48 H 5.861766 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594516 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760421 27 C 4.869611 7.232941 6.550393 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211952 7.959616 12.727804 9.090936 31 C 4.526454 6.850059 6.606925 11.486450 7.762236 32 H 6.751978 7.919935 7.032503 8.868958 7.123452 33 H 5.723515 7.622182 7.212804 11.277788 8.073480 34 H 2.436185 4.184681 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738687 2.728249 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631995 2.674342 3.407062 40 H 3.777508 4.032291 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761656 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513101 8.771916 8.661001 13.621292 9.867023 44 H 3.381925 5.137863 5.005712 9.878824 6.125895 45 H 2.550381 3.917348 3.530030 8.124270 4.475608 46 H 2.764064 4.794658 4.184801 8.566124 5.079879 47 H 2.689893 4.481077 4.392493 9.426409 5.577315 48 H 3.434239 5.704170 5.400073 10.234683 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033775 9.075259 9.029449 7.920556 6.709404 27 C 8.700373 9.608573 9.363335 8.141106 7.055681 28 C 10.083186 10.991813 10.722637 9.478812 8.417621 29 C 10.843160 11.851451 11.708760 10.519756 9.377259 30 C 10.324447 11.432521 11.452550 10.358161 9.126902 31 C 8.970366 10.102095 10.183129 9.140830 7.877980 32 H 7.902000 8.349416 8.074903 7.306870 6.800027 33 H 9.095433 10.057633 10.110039 9.201425 8.145120 34 H 5.110576 6.003481 5.847817 4.729490 3.537607 35 H 6.800733 8.070152 8.398355 7.541224 6.166400 36 H 2.928706 4.249049 5.271934 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253186 9.046734 8.670193 7.395969 6.411851 42 H 11.920649 12.917987 12.746563 11.537077 10.416431 43 H 11.053947 12.214238 12.317443 11.269092 10.005226 44 H 7.092572 8.250087 8.560371 7.781443 6.545142 45 H 5.418976 6.519381 6.815960 6.094617 4.903523 46 H 6.435288 7.421495 7.300183 6.144105 4.914718 47 H 6.773060 7.928166 8.083020 7.119447 5.808723 48 H 7.826869 8.928787 8.928319 7.816191 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632357 5.619138 6.445083 7.211822 7.222884 33 H 3.133947 3.638441 4.047235 4.051556 3.593587 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995286 5.051054 4.097994 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337191 9.144816 10.514356 11.160476 10.517368 38 H 10.054503 10.633252 12.018601 12.848771 12.383759 39 H 8.143527 8.179318 9.463118 10.596747 10.577010 40 H 5.888137 6.118063 7.457749 8.466634 8.308286 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736128 3.983711 4.921160 4.976795 4.043477 45 H 3.459559 4.486997 5.711448 6.133492 5.428808 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005068 4.724222 5.637666 5.959450 5.405800 48 H 2.663181 3.187433 3.925587 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483080 0.000000 33 H 3.099041 4.160671 0.000000 34 H 4.432177 4.992602 4.943479 0.000000 35 H 2.826886 7.117660 4.779481 3.483022 0.000000 36 H 7.847484 8.722832 8.547664 5.226739 5.203740 37 H 9.140227 8.363611 9.278223 5.640299 6.814240 38 H 11.037453 9.107750 10.902346 7.027935 8.939601 39 H 9.436734 7.355977 9.471087 5.015983 8.079452 40 H 7.118476 6.432084 7.550293 2.749100 5.623588 41 H 3.368667 5.273171 4.193606 3.168536 4.519165 42 H 3.389583 7.994754 4.818576 6.929466 6.058259 43 H 2.135477 8.013873 4.107962 6.553553 4.569803 44 H 2.800647 5.152354 2.688986 3.638212 2.564082 45 H 4.101927 4.590907 3.792126 2.551068 3.022428 46 H 4.247332 7.394410 6.229626 2.649469 3.061933 47 H 4.426933 8.580167 6.823552 3.884172 2.514479 48 H 3.065672 7.872799 5.720520 3.745643 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306855 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761549 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808574 10.093140 7.332179 5.429182 42 H 11.086561 12.243689 13.920554 11.572740 9.485721 43 H 9.717749 11.163466 13.134140 11.540350 9.228539 44 H 6.028961 7.106462 9.059756 8.294960 6.099179 45 H 4.822905 5.523266 7.340177 6.664972 4.587910 46 H 5.806159 6.871090 8.446837 6.371393 4.035795 47 H 5.371783 6.958760 8.857340 7.538847 5.152525 48 H 6.700823 8.106800 9.918425 8.081793 5.696709 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976520 4.522266 0.000000 45 H 4.562972 7.192362 6.079099 1.773114 0.000000 46 H 3.491172 6.396891 6.059441 4.762528 4.399947 47 H 4.892508 6.874094 5.986097 4.910843 4.820451 48 H 3.549988 5.132955 4.547083 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917765495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000016 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1398 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2813 2691. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000050 -0.000000314 -0.000000339 2 9 0.000000165 0.000000403 0.000000262 3 9 0.000000401 0.000001060 0.000000306 4 8 0.000000061 0.000000142 0.000000127 5 7 -0.000000036 0.000000048 0.000000532 6 7 -0.000000123 0.000000021 0.000000579 7 7 -0.000000033 0.000000268 0.000000953 8 7 -0.000000105 -0.000000173 -0.000000349 9 7 -0.000000366 -0.000001092 -0.000000517 10 6 -0.000000060 -0.000000015 0.000000777 11 6 -0.000000059 0.000000253 0.000000779 12 6 -0.000000014 0.000000024 0.000000300 13 6 0.000000053 0.000000230 0.000000080 14 6 0.000000091 0.000000207 -0.000000146 15 6 0.000000206 0.000000320 -0.000000379 16 6 0.000000074 -0.000000178 -0.000000301 17 6 -0.000000242 -0.000000573 -0.000000357 18 6 -0.000000158 -0.000000414 -0.000000397 19 6 -0.000000450 -0.000000918 -0.000000601 20 6 -0.000000204 -0.000000596 -0.000000359 21 6 -0.000000282 -0.000000866 -0.000000358 22 6 -0.000000236 -0.000001018 -0.000000481 23 6 -0.000000255 -0.000000867 -0.000000408 24 6 -0.000000187 -0.000000617 -0.000000330 25 6 -0.000000074 -0.000000498 -0.000000409 26 6 0.000000156 0.000000505 0.000000176 27 6 0.000000235 0.000000663 0.000000201 28 6 0.000000311 0.000000908 0.000000302 29 6 0.000000355 0.000000990 0.000000355 30 6 0.000000319 0.000000803 0.000000330 31 6 0.000000196 0.000000563 0.000000294 32 1 -0.000000147 -0.000000012 0.000000878 33 1 0.000000032 0.000000387 0.000000769 34 1 0.000000070 0.000000063 -0.000000114 35 1 0.000000075 0.000000173 -0.000000126 36 1 -0.000000209 -0.000000719 -0.000000502 37 1 -0.000000328 -0.000000932 -0.000000425 38 1 -0.000000416 -0.000001161 -0.000000511 39 1 -0.000000160 -0.000000494 -0.000000432 40 1 -0.000000067 -0.000000263 -0.000000396 41 1 0.000000230 0.000000600 0.000000147 42 1 0.000000426 0.000001174 0.000000434 43 1 0.000000305 0.000000873 0.000000395 44 1 -0.000000031 0.000000092 0.000000343 45 1 -0.000000113 -0.000000136 0.000000241 46 1 0.000000187 0.000000313 -0.000000431 47 1 0.000000193 0.000000262 -0.000000561 48 1 0.000000266 0.000000511 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001174 RMS 0.000000451 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 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -5.91D-12 DEPred=-4.21D-12 R= 1.41D+00 Trust test= 1.41D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-9.69947001D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 -0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 -0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 -0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 -0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 -0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57247 0.00000 0.00000 0.00000 0.00000 -1.57246 D15 2.56492 0.00000 0.00000 0.00001 0.00001 2.56493 D16 0.52384 0.00000 0.00000 0.00001 0.00001 0.52385 D17 1.52623 0.00000 0.00000 0.00001 0.00001 1.52624 D18 -0.61957 0.00000 0.00000 0.00001 0.00001 -0.61956 D19 -2.66064 0.00000 0.00000 0.00001 0.00001 -2.66063 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 0.00000 0.00000 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0.00000 3.14116 D85 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.401456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974690 6.690760 2 9 0 -2.005712 10.809887 2.800686 3 9 0 2.376884 9.376350 -0.045204 4 8 0 1.082204 8.429154 4.468245 5 7 0 1.113722 11.197463 5.094419 6 7 0 2.110729 10.925700 5.960572 7 7 0 2.709666 12.600573 4.564311 8 7 0 -0.487484 7.381424 6.489829 9 7 0 3.762024 4.214167 11.976209 10 6 0 3.041269 11.791814 5.602527 11 6 0 1.488454 12.192841 4.270747 12 6 0 -0.111225 10.433391 5.111896 13 6 0 -0.056026 9.193826 4.178893 14 6 0 -1.351085 8.339116 4.375553 15 6 0 -1.359635 7.114137 3.454087 16 6 0 -1.472871 7.892048 5.805470 17 6 0 -2.183145 7.278342 8.048179 18 6 0 -0.863338 7.033938 7.768627 19 6 0 2.979136 4.695371 11.264641 20 6 0 0.124099 6.441114 8.680365 21 6 0 -0.114183 6.366110 10.060065 22 6 0 0.815961 5.792553 10.910350 23 6 0 2.015209 5.286091 10.390444 24 6 0 2.268728 5.363303 9.014987 25 6 0 1.329036 5.936193 8.173045 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179773 9.297357 1.971190 28 6 0 1.290969 9.730395 0.659124 29 6 0 0.322974 10.513907 0.051134 30 6 0 -0.795759 10.871927 0.795770 31 6 0 -0.904813 10.438426 2.106544 32 1 0 3.992241 11.844988 6.115376 33 1 0 0.847738 12.585390 3.493336 34 1 0 0.913500 7.994712 5.326201 35 1 0 -2.211899 8.970710 4.138444 36 1 0 -2.733200 7.070677 8.954774 37 1 0 -1.027583 6.775017 10.479591 38 1 0 0.624879 5.741282 11.976805 39 1 0 3.197432 4.972017 8.613619 40 1 0 1.520205 5.990299 7.107170 41 1 0 1.956274 8.687228 2.415416 42 1 0 0.444784 10.833878 -0.977524 43 1 0 -1.585662 11.482756 0.372739 44 1 0 -0.939447 11.086306 4.831000 45 1 0 -0.257530 10.108585 6.143626 46 1 0 -0.475112 6.499507 3.636287 47 1 0 -2.250841 6.507576 3.634404 48 1 0 -1.360413 7.421570 2.405470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436660 3.891311 5.597121 2.838419 0.000000 6 N 5.915077 5.190701 6.208113 3.085068 1.348369 7 N 7.622594 5.343381 5.635068 4.478682 2.190152 8 N 2.553890 5.260147 7.408846 2.765585 4.367286 9 N 9.343900 12.687022 13.156030 9.017598 10.155735 10 C 7.197944 5.855468 6.178409 4.053641 2.080111 11 C 6.593028 4.035200 5.229663 3.790697 1.345227 12 C 4.083229 3.012063 5.822689 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494206 14 C 2.844725 3.002241 5.875092 2.436718 3.842160 15 C 3.713296 3.808269 5.596805 2.953026 5.047944 16 C 1.735557 4.222135 7.159201 2.933439 4.256974 17 C 1.713547 6.327676 9.523569 4.980241 5.912153 18 C 2.541054 6.343756 8.777351 4.077289 5.328706 19 C 8.184603 11.570417 12.255076 7.983138 9.155797 20 C 3.980310 7.628427 9.477669 4.755231 6.038313 21 C 4.696555 8.719152 10.834363 6.079140 7.036147 22 C 6.070422 9.944955 11.632036 6.965864 7.945236 23 C 6.760362 10.211981 11.214445 6.769179 7.987796 24 C 6.292555 9.303422 9.909759 5.610717 7.123365 25 C 4.977691 7.983463 8.970635 4.472284 6.099612 26 C 5.258509 2.373359 3.623314 2.355569 3.015537 27 C 6.417899 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030659 4.674991 29 C 7.831495 3.615303 2.349865 4.943025 5.150461 30 C 6.916895 2.342547 3.606890 4.793846 4.714921 31 C 5.596668 1.353438 4.065411 3.682803 3.684836 32 H 7.980653 6.930660 6.830541 4.780091 3.122100 33 H 6.782818 3.431377 5.015725 4.275478 2.135545 34 H 4.110055 4.777576 5.736063 0.976365 3.217363 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237661 10.603240 6.044147 6.836046 37 H 4.420604 8.729404 11.363479 6.582070 7.289945 38 H 6.768008 10.807957 12.681166 7.988259 8.796370 39 H 7.118211 9.743902 9.749188 5.797423 7.448677 40 H 4.920739 7.362495 7.959629 3.619915 5.597406 41 H 6.556614 4.511258 2.589683 2.246042 3.766726 42 H 8.865272 4.503374 2.593573 5.987103 6.119490 43 H 7.356766 2.554236 4.507039 5.763260 5.446314 44 H 4.151763 2.309872 6.139982 3.358440 2.072981 45 H 3.489190 3.837084 6.765938 2.724385 2.041279 46 H 4.206828 4.649767 5.473891 2.615517 5.169268 47 H 3.464309 4.389197 6.571546 3.936616 5.953736 48 H 4.608593 3.471786 4.877946 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416300 0.000000 9 N 9.162933 11.241685 7.628250 0.000000 10 C 1.320702 1.357182 5.717600 9.927942 0.000000 11 C 2.201903 1.320524 5.654944 11.322654 2.084632 12 C 2.428929 3.599160 3.369684 10.039900 3.467600 13 C 3.296755 4.404943 2.968398 10.008629 4.285967 14 C 4.602919 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920461 3.169829 10.357015 6.772326 16 C 4.697796 6.419057 1.303868 8.888698 5.968820 17 C 6.008218 8.025153 2.305287 7.756521 7.324421 18 C 5.221107 7.349927 1.377438 6.859215 6.524978 19 C 8.228261 10.366256 6.483145 1.162239 9.078706 20 C 5.608519 7.846400 2.461030 5.390396 6.827368 21 C 6.522725 8.777583 3.730523 4.829850 7.698362 22 C 7.247478 9.497761 4.874884 3.508082 8.313610 23 C 7.172035 9.376979 5.086127 2.591339 8.142566 24 C 6.347809 8.507704 4.248052 3.509883 7.318980 25 C 5.513734 7.703445 2.867343 4.832066 6.620242 26 C 4.032514 4.368329 4.425232 11.345274 4.659872 27 C 4.408327 4.469461 5.183497 11.515522 4.782687 28 C 5.496008 5.049861 6.532816 12.830093 5.634734 29 C 6.187657 5.515364 7.205976 13.918376 6.311904 30 C 5.926698 5.429376 6.685877 13.787725 6.218833 31 C 4.917770 4.876470 5.360281 12.567062 5.442896 32 H 2.099795 2.149816 6.334947 9.624541 1.081753 33 H 3.230629 2.148021 6.151670 12.269049 3.144841 34 H 3.229005 5.002064 1.921694 8.162672 4.361392 35 H 5.082051 6.130176 3.320910 10.942715 6.139864 36 H 6.876780 8.915196 3.348994 7.712111 8.177481 37 H 6.891931 9.104651 4.071565 5.633663 8.093797 38 H 8.079667 10.312191 5.833895 3.489092 9.114785 39 H 6.608020 8.650415 4.888183 3.492865 7.456587 40 H 5.101136 7.181690 2.519356 5.646940 6.183459 41 H 4.195562 4.527650 4.927263 10.708770 4.579666 42 H 7.135893 6.242022 8.279488 14.920584 7.138378 43 H 6.722908 6.104804 7.446188 14.699342 6.989613 44 H 3.256578 3.959817 4.084377 10.971970 4.115712 45 H 2.511938 4.184314 2.758649 9.215205 3.742742 46 H 5.628504 6.944569 2.986743 9.629663 6.651282 47 H 6.629794 7.911761 3.467923 10.535653 7.733247 48 H 6.080009 6.931682 4.176794 11.319269 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204300 4.782149 4.813013 3.912257 4.670205 18 C 6.661860 4.379518 4.266505 3.668016 4.343730 19 C 10.360924 8.962783 8.925029 8.915561 9.256355 20 C 7.374860 5.359816 5.279500 4.930516 5.474341 21 C 8.368718 6.405244 6.525913 6.142993 6.763847 22 C 9.246635 7.484592 7.592203 7.340617 7.878811 23 C 9.242908 7.673297 7.625207 7.538688 7.927444 24 C 8.352200 6.826719 6.592814 6.594154 6.866880 25 C 7.375567 5.627590 5.337024 5.232402 5.557433 26 C 3.298170 2.514032 1.523566 2.534569 2.995633 27 C 3.710401 3.580682 2.532167 3.620004 3.662516 28 C 4.375667 4.720967 3.806714 4.767384 4.656429 29 C 4.688528 5.079993 4.350247 5.121795 5.096048 30 C 4.363246 4.392021 3.848214 4.420222 4.637412 31 C 3.672802 3.108368 2.562049 3.123245 3.615748 32 H 3.129313 4.453988 5.212206 6.623387 7.622728 33 H 1.081194 2.858399 3.576238 4.862506 5.899885 34 H 4.366789 2.653892 1.922023 2.480058 3.073656 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123980 5.740236 5.872314 4.948581 5.669755 37 H 8.615858 6.560149 6.818604 6.309544 7.041517 38 H 10.087205 8.347737 8.555182 8.272377 8.857751 39 H 8.597758 7.282574 6.933647 7.070189 7.209459 40 H 6.820398 5.136511 4.617564 4.606841 4.785552 41 H 3.993799 3.820294 2.723205 3.860303 3.814277 42 H 5.520904 6.127852 5.434079 6.172877 6.060658 43 H 5.014866 5.072943 4.697424 5.095098 5.350760 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055756 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241045 5.752081 10.290041 6.760420 27 C 4.869611 7.232941 6.550393 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860791 8.747644 29 C 6.573552 8.983443 8.548521 12.909427 9.544151 30 C 5.868156 8.211951 7.959615 12.727802 9.090934 31 C 4.526453 6.850058 6.606924 11.486448 7.762235 32 H 6.751979 7.919936 7.032503 8.868954 7.123450 33 H 5.723516 7.622178 7.212802 11.277785 8.073478 34 H 2.436186 4.184682 3.169493 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738690 2.728249 4.582033 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887107 7.130762 6.272196 9.761657 6.903005 42 H 7.638113 10.050431 9.625273 13.927484 10.614803 43 H 6.513100 8.771914 8.660999 13.621289 9.867021 44 H 3.381925 5.137861 5.005710 9.878820 6.125892 45 H 2.550381 3.917346 3.530027 8.124266 4.475604 46 H 2.764064 4.794659 4.184802 8.566127 5.079881 47 H 2.689894 4.481080 4.392496 9.426413 5.577319 48 H 3.434239 5.704172 5.400074 10.234685 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033770 9.075254 9.029448 7.920559 6.709408 27 C 8.700369 9.608569 9.363335 8.141111 7.055686 28 C 10.083182 10.991809 10.722637 9.478816 8.417626 29 C 10.843155 11.851447 11.708760 10.519760 9.377263 30 C 10.324442 11.432516 11.452549 10.358164 9.126906 31 C 8.970359 10.102089 10.183127 9.140833 7.877983 32 H 7.901986 8.349401 8.074899 7.306880 6.800038 33 H 9.095419 10.057621 10.110037 9.201434 8.145129 34 H 5.110571 6.003477 5.847816 4.729493 3.537611 35 H 6.800731 8.070151 8.398354 7.541225 6.166402 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253183 9.046732 8.670194 7.395975 6.411857 42 H 11.920644 12.917983 12.746563 11.537081 10.416436 43 H 11.053941 12.214232 12.317441 11.269095 10.005229 44 H 7.092561 8.250077 8.560368 7.781446 6.545146 45 H 5.418964 6.519370 6.815956 6.094621 4.903528 46 H 6.435292 7.421499 7.300186 6.144106 4.914718 47 H 6.773067 7.928173 8.083024 7.119448 5.808723 48 H 7.826871 8.928790 8.928321 7.816192 6.534861 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632354 5.619135 6.445079 7.211818 7.222880 33 H 3.133955 3.638452 4.047247 4.051564 3.593592 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207200 37 H 8.337181 9.144808 10.514348 11.160467 10.517357 38 H 10.054496 10.633246 12.018595 12.848764 12.383751 39 H 8.143533 8.179326 9.463126 10.596754 10.577016 40 H 5.888146 6.118073 7.457759 8.466643 8.308294 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921159 4.976793 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321165 3.652281 4.735101 5.441109 5.223926 47 H 4.005067 4.724222 5.637666 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235474 3.849017 31 32 33 34 35 31 C 0.000000 32 H 6.483077 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432177 4.992601 4.943484 0.000000 35 H 2.826885 7.117659 4.779482 3.483023 0.000000 36 H 7.847483 8.722832 8.547659 5.226739 5.203741 37 H 9.140216 8.363588 9.278201 5.640291 6.814236 38 H 11.037444 9.107728 10.902326 7.027929 8.939598 39 H 9.436740 7.355995 9.471103 5.015989 8.079455 40 H 7.118484 6.432107 7.550313 2.749112 5.623592 41 H 3.368667 5.273168 4.193618 3.168537 4.519165 42 H 3.389583 7.994749 4.818585 6.929466 6.058258 43 H 2.135477 8.013869 4.107964 6.553553 4.569801 44 H 2.800645 5.152355 2.688982 3.638212 2.564082 45 H 4.101926 4.590908 3.792124 2.551069 3.022428 46 H 4.247333 7.394409 6.229633 2.649470 3.061933 47 H 4.426932 8.580166 6.823555 3.884173 2.514479 48 H 3.065672 7.872797 5.720526 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306862 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761545 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808568 10.093135 7.332188 5.429193 42 H 11.086560 12.243680 13.920547 11.572748 9.485730 43 H 9.717748 11.163455 13.134131 11.540356 9.228546 44 H 6.028959 7.106445 9.059742 8.294968 6.099190 45 H 4.822903 5.523247 7.340162 6.664980 4.587923 46 H 5.806161 6.871095 8.446842 6.371392 4.035792 47 H 5.371787 6.958770 8.857349 7.538846 5.152521 48 H 6.700825 8.106803 9.918428 8.081793 5.696708 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976518 4.522263 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491173 6.396892 6.059442 4.762528 4.399947 47 H 4.892508 6.874094 5.986096 4.910842 4.820451 48 H 3.549986 5.132955 4.547083 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918586449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000012 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1398 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1398 612. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000084 -0.000000327 -0.000000351 2 9 0.000000136 0.000000424 0.000000206 3 9 0.000000386 0.000001062 0.000000316 4 8 0.000000090 0.000000250 -0.000000026 5 7 -0.000000041 0.000000121 0.000000571 6 7 -0.000000103 -0.000000081 0.000000568 7 7 -0.000000045 0.000000208 0.000000886 8 7 -0.000000009 -0.000000237 -0.000000210 9 7 -0.000000388 -0.000001086 -0.000000535 10 6 -0.000000138 0.000000089 0.000000834 11 6 0.000000008 0.000000232 0.000000733 12 6 -0.000000027 0.000000070 0.000000324 13 6 0.000000101 0.000000216 0.000000102 14 6 0.000000081 0.000000099 -0.000000173 15 6 0.000000181 0.000000319 -0.000000397 16 6 -0.000000070 -0.000000050 -0.000000228 17 6 -0.000000116 -0.000000521 -0.000000435 18 6 -0.000000123 -0.000000476 -0.000000361 19 6 -0.000000238 -0.000001038 -0.000000408 20 6 -0.000000193 -0.000000584 -0.000000424 21 6 -0.000000297 -0.000000843 -0.000000456 22 6 -0.000000419 -0.000000953 -0.000000449 23 6 -0.000000296 -0.000000845 -0.000000488 24 6 -0.000000172 -0.000000573 -0.000000497 25 6 -0.000000165 -0.000000445 -0.000000394 26 6 0.000000203 0.000000475 0.000000180 27 6 0.000000253 0.000000656 0.000000204 28 6 0.000000340 0.000000902 0.000000281 29 6 0.000000354 0.000000980 0.000000369 30 6 0.000000280 0.000000821 0.000000348 31 6 0.000000168 0.000000605 0.000000239 32 1 -0.000000146 -0.000000015 0.000000883 33 1 0.000000045 0.000000364 0.000000783 34 1 -0.000000011 0.000000023 -0.000000003 35 1 0.000000099 0.000000164 -0.000000099 36 1 -0.000000234 -0.000000724 -0.000000508 37 1 -0.000000339 -0.000000975 -0.000000421 38 1 -0.000000426 -0.000001199 -0.000000471 39 1 -0.000000120 -0.000000486 -0.000000429 40 1 -0.000000040 -0.000000259 -0.000000363 41 1 0.000000227 0.000000599 0.000000160 42 1 0.000000424 0.000001174 0.000000430 43 1 0.000000307 0.000000871 0.000000388 44 1 -0.000000021 0.000000069 0.000000389 45 1 -0.000000087 -0.000000146 0.000000253 46 1 0.000000206 0.000000306 -0.000000429 47 1 0.000000197 0.000000258 -0.000000565 48 1 0.000000262 0.000000505 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001199 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000026 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 1.46D-11 DEPred=-2.40D-12 R=-6.06D+00 Trust test=-6.06D+00 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.44072372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.312513D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974695 6.690764 2 9 0 -2.005713 10.809888 2.800683 3 9 0 2.376882 9.376343 -0.045205 4 8 0 1.082203 8.429158 4.468247 5 7 0 1.113724 11.197466 5.094416 6 7 0 2.110727 10.925707 5.960575 7 7 0 2.709674 12.600566 4.564303 8 7 0 -0.487485 7.381429 6.489832 9 7 0 3.762025 4.214161 11.976206 10 6 0 3.041270 11.791816 5.602527 11 6 0 1.488462 12.192836 4.270738 12 6 0 -0.111225 10.433396 5.111895 13 6 0 -0.056027 9.193829 4.178893 14 6 0 -1.351086 8.339120 4.375556 15 6 0 -1.359637 7.114139 3.454092 16 6 0 -1.472871 7.892054 5.805474 17 6 0 -2.183145 7.278346 8.048183 18 6 0 -0.863338 7.033941 7.768629 19 6 0 2.979136 4.695366 11.264639 20 6 0 0.124099 6.441115 8.680367 21 6 0 -0.114191 6.366091 10.060064 22 6 0 0.815953 5.792531 10.910348 23 6 0 2.015209 5.286088 10.390443 24 6 0 2.268736 5.363320 9.014989 25 6 0 1.329044 5.936212 8.173048 26 6 0 0.063084 9.648904 2.729764 27 6 0 1.179771 9.297355 1.971190 28 6 0 1.290968 9.730391 0.659123 29 6 0 0.322973 10.513902 0.051132 30 6 0 -0.795760 10.871923 0.795767 31 6 0 -0.904814 10.438425 2.106542 32 1 0 3.992240 11.844991 6.115379 33 1 0 0.847749 12.585379 3.493322 34 1 0 0.913498 7.994716 5.326203 35 1 0 -2.211899 8.970714 4.138447 36 1 0 -2.733201 7.070681 8.954777 37 1 0 -1.027598 6.774982 10.479590 38 1 0 0.624864 5.741244 11.976801 39 1 0 3.197446 4.972049 8.613622 40 1 0 1.520220 5.990333 7.107175 41 1 0 1.956272 8.687227 2.415418 42 1 0 0.444783 10.833870 -0.977527 43 1 0 -1.585663 11.482752 0.372734 44 1 0 -0.939446 11.086311 4.830999 45 1 0 -0.257528 10.108591 6.143625 46 1 0 -0.475114 6.499510 3.636291 47 1 0 -2.250843 6.507578 3.634411 48 1 0 -1.360417 7.421571 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907968 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240740 4.790052 0.000000 5 N 5.436661 3.891314 5.597121 2.838417 0.000000 6 N 5.915076 5.190705 6.208120 3.085071 1.348369 7 N 7.622596 5.343385 5.635062 4.478676 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367287 9 N 9.343900 12.687026 13.156027 9.017599 10.155740 10 C 7.197943 5.855472 6.178413 4.053641 2.080111 11 C 6.593031 4.035204 5.229654 3.790689 1.345227 12 C 4.083231 3.012065 5.822690 2.419819 1.443817 13 C 4.030934 2.883121 4.878049 1.401433 2.494205 14 C 2.844725 3.002242 5.875092 2.436718 3.842160 15 C 3.713296 3.808269 5.596805 2.953027 5.047944 16 C 1.735557 4.222137 7.159201 2.933439 4.256974 17 C 1.713547 6.327679 9.523568 4.980241 5.912155 18 C 2.541054 6.343760 8.777351 4.077289 5.328708 19 C 8.184604 11.570422 12.255073 7.983139 9.155802 20 C 3.980310 7.628431 9.477668 4.755232 6.038317 21 C 4.696554 8.719163 10.834367 6.079146 7.036165 22 C 6.070422 9.944965 11.632039 6.965870 7.945253 23 C 6.760362 10.211985 11.214443 6.769180 7.987800 24 C 6.292556 9.303420 9.909751 5.610712 7.123356 25 C 4.977692 7.983460 8.970627 4.472277 6.099600 26 C 5.258510 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645483 3.656409 28 C 7.586999 4.076727 1.341878 4.030659 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150463 30 C 6.916896 2.342547 3.606890 4.793846 4.714923 31 C 5.596669 1.353438 4.065411 3.682804 3.684839 32 H 7.980651 6.930664 6.830549 4.780092 3.122100 33 H 6.782823 3.431380 5.015708 4.275468 2.135545 34 H 4.110054 4.777576 5.736062 0.976366 3.217363 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237664 10.603240 6.044147 6.836049 37 H 4.420603 8.729420 11.363488 6.582082 7.289974 38 H 6.768008 10.807970 12.681172 7.988268 8.796394 39 H 7.118212 9.743895 9.749175 5.797412 7.448659 40 H 4.920740 7.362485 7.959615 3.619899 5.597381 41 H 6.556613 4.511258 2.589683 2.246042 3.766725 42 H 8.865274 4.503374 2.593572 5.987103 6.119492 43 H 7.356768 2.554236 4.507039 5.763260 5.446316 44 H 4.151765 2.309875 6.139983 3.358440 2.072981 45 H 3.489192 3.837086 6.765938 2.724384 2.041279 46 H 4.206828 4.649767 5.473889 2.615517 5.169267 47 H 3.464307 4.389198 6.571546 3.936616 5.953736 48 H 4.608592 3.471785 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416298 0.000000 9 N 9.162939 11.241688 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927946 0.000000 11 C 2.201903 1.320524 5.654943 11.322657 2.084632 12 C 2.428929 3.599160 3.369686 10.039905 3.467600 13 C 3.296758 4.404941 2.968398 10.008631 4.285967 14 C 4.602920 5.889425 2.476519 10.046346 5.720084 15 C 5.731835 6.920458 3.169828 10.357013 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968819 17 C 6.008218 8.025156 2.305286 7.756522 7.324422 18 C 5.221108 7.349929 1.377438 6.859216 6.524978 19 C 8.228267 10.366258 6.483145 1.162239 9.078710 20 C 5.608522 7.846402 2.461030 5.390397 6.827370 21 C 6.522742 8.777602 3.730524 4.829850 7.698380 22 C 7.247495 9.497779 4.874885 3.508083 8.313628 23 C 7.172040 9.376982 5.086127 2.591339 8.142569 24 C 6.347799 8.507689 4.248050 3.509883 7.318966 25 C 5.513721 7.703428 2.867341 4.832066 6.620226 26 C 4.032519 4.368327 4.425232 11.345275 4.659875 27 C 4.408333 4.469456 5.183497 11.515521 4.782690 28 C 5.496015 5.049857 6.532816 12.830092 5.634738 29 C 6.187663 5.515363 7.205976 13.918376 6.311909 30 C 5.926703 5.429377 6.685878 13.787727 6.218838 31 C 4.917774 4.876471 5.360282 12.567065 5.442900 32 H 2.099795 2.149816 6.334946 9.624545 1.081753 33 H 3.230629 2.148021 6.151669 12.269051 3.144841 34 H 3.229008 5.002060 1.921693 8.162673 4.361392 35 H 5.082051 6.130176 3.320910 10.942716 6.139864 36 H 6.876780 8.915199 3.348993 7.712113 8.177481 37 H 6.891959 9.104683 4.071568 5.633663 8.093828 38 H 8.079692 10.312219 5.833897 3.489092 9.114812 39 H 6.608000 8.650386 4.888181 3.492866 7.456561 40 H 5.101108 7.181656 2.519353 5.646940 6.183427 41 H 4.195568 4.527643 4.927262 10.708768 4.579668 42 H 7.135900 6.242021 8.279488 14.920584 7.138383 43 H 6.722913 6.104807 7.446189 14.699344 6.989618 44 H 3.256576 3.959819 4.084379 10.971976 4.115712 45 H 2.511935 4.184315 2.758651 9.215211 3.742740 46 H 5.628507 6.944564 2.986742 9.629660 6.651281 47 H 6.629796 7.911759 3.467921 10.535648 7.733247 48 H 6.080013 6.931679 4.176794 11.319267 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374600 1.552438 0.000000 14 C 4.788021 2.542724 1.564091 0.000000 15 C 5.879773 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204304 4.782152 4.813014 3.912256 4.670203 18 C 6.661862 4.379521 4.266506 3.668016 4.343728 19 C 10.360927 8.962788 8.925031 8.915561 9.256353 20 C 7.374863 5.359820 5.279502 4.930516 5.474338 21 C 8.368736 6.405260 6.525922 6.142995 6.763843 22 C 9.246652 7.484606 7.592210 7.340618 7.878806 23 C 9.242912 7.673302 7.625209 7.538688 7.927441 24 C 8.352187 6.826714 6.592810 6.594152 6.866880 25 C 7.375553 5.627583 5.337018 5.232400 5.557433 26 C 3.298165 2.514032 1.523567 2.534569 2.995633 27 C 3.710393 3.580682 2.532167 3.620004 3.662516 28 C 4.375660 4.720968 3.806714 4.767384 4.656429 29 C 4.688524 5.079994 4.350247 5.121796 5.096047 30 C 4.363245 4.392022 3.848214 4.420223 4.637412 31 C 3.672802 3.108369 2.562050 3.123246 3.615747 32 H 3.129313 4.453988 5.212208 6.623387 7.622729 33 H 1.081193 2.858399 3.576232 4.862503 5.899878 34 H 4.366784 2.653892 1.922022 2.480057 3.073655 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123984 5.740239 5.872315 4.948580 5.669753 37 H 8.615889 6.560173 6.818618 6.309548 7.041512 38 H 10.087232 8.347757 8.555193 8.272380 8.857745 39 H 8.597734 7.282561 6.933638 7.070185 7.209460 40 H 6.820368 5.136493 4.617551 4.606836 4.785555 41 H 3.993789 3.820293 2.723204 3.860303 3.814276 42 H 5.520900 6.127853 5.434079 6.172878 6.060658 43 H 5.014868 5.072944 4.697425 5.095098 5.350760 44 H 2.726357 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176594 2.730012 4.173125 46 H 6.055750 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760422 27 C 4.869611 7.232941 6.550393 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959616 12.727804 9.090936 31 C 4.526454 6.850060 6.606926 11.486450 7.762237 32 H 6.751978 7.919935 7.032503 8.868957 7.123451 33 H 5.723515 7.622184 7.212805 11.277788 8.073481 34 H 2.436185 4.184681 3.169493 7.100535 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761655 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513101 8.771917 8.661001 13.621292 9.867023 44 H 3.381926 5.137865 5.005714 9.878825 6.125896 45 H 2.550381 3.917350 3.530031 8.124272 4.475609 46 H 2.764064 4.794658 4.184800 8.566124 5.079879 47 H 2.689893 4.481076 4.392492 9.426409 5.577314 48 H 3.434239 5.704170 5.400072 10.234683 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033777 9.075261 9.029449 7.920554 6.709402 27 C 8.700375 9.608574 9.363335 8.141104 7.055679 28 C 10.083187 10.991814 10.722637 9.478809 8.417619 29 C 10.843162 11.851453 11.708760 10.519754 9.377257 30 C 10.324450 11.432523 11.452551 10.358159 9.126901 31 C 8.970368 10.102097 10.183130 9.140829 7.877978 32 H 7.902004 8.349419 8.074902 7.306865 6.800021 33 H 9.095437 10.057637 10.110039 9.201421 8.145116 34 H 5.110577 6.003483 5.847817 4.729488 3.537604 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253187 9.046735 8.670193 7.395967 6.411849 42 H 11.920651 12.917988 12.746563 11.537075 10.416429 43 H 11.053950 12.214240 12.317443 11.269091 10.005224 44 H 7.092576 8.250091 8.560373 7.781441 6.545140 45 H 5.418980 6.519385 6.815962 6.094616 4.903521 46 H 6.435287 7.421494 7.300183 6.144106 4.914718 47 H 6.773058 7.928164 8.083020 7.119448 5.808724 48 H 7.826868 8.928787 8.928319 7.816191 6.534861 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632358 5.619140 6.445086 7.211825 7.222886 33 H 3.133944 3.638437 4.047231 4.051553 3.593586 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760413 4.038208 4.995286 5.051054 4.097994 36 H 7.295013 8.309026 9.596138 10.023515 9.207202 37 H 8.337194 9.144819 10.514359 11.160479 10.517371 38 H 10.054506 10.633254 12.018603 12.848774 12.383762 39 H 8.143524 8.179314 9.463114 10.596743 10.577007 40 H 5.888133 6.118059 7.457745 8.466630 8.308283 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736128 3.983711 4.921160 4.976795 4.043477 45 H 3.459559 4.486998 5.711448 6.133493 5.428808 46 H 3.321164 3.652279 4.735099 5.441107 5.223924 47 H 4.005068 4.724222 5.637666 5.959450 5.405800 48 H 2.663181 3.187432 3.925587 4.235474 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483082 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432177 4.992602 4.943477 0.000000 35 H 2.826886 7.117660 4.779481 3.483022 0.000000 36 H 7.847485 8.722831 8.547666 5.226739 5.203740 37 H 9.140231 8.363618 9.278232 5.640301 6.814242 38 H 11.037456 9.107756 10.902352 7.027937 8.939602 39 H 9.436731 7.355967 9.471080 5.015980 8.079451 40 H 7.118472 6.432074 7.550284 2.749095 5.623587 41 H 3.368667 5.273173 4.193601 3.168536 4.519165 42 H 3.389583 7.994757 4.818574 6.929466 6.058259 43 H 2.135477 8.013875 4.107961 6.553553 4.569803 44 H 2.800647 5.152354 2.688987 3.638212 2.564082 45 H 4.101927 4.590906 3.792127 2.551068 3.022428 46 H 4.247332 7.394410 6.229624 2.649469 3.061933 47 H 4.426932 8.580167 6.823551 3.884172 2.514479 48 H 3.065672 7.872800 5.720518 3.745643 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306853 0.000000 38 H 4.709206 2.457822 0.000000 39 H 6.300255 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808577 10.093142 7.332175 5.429177 42 H 11.086561 12.243692 13.920556 11.572737 9.485717 43 H 9.717750 11.163470 13.134143 11.540347 9.228536 44 H 6.028962 7.106469 9.059762 8.294957 6.099174 45 H 4.822906 5.523273 7.340182 6.664968 4.587905 46 H 5.806159 6.871089 8.446835 6.371394 4.035797 47 H 5.371783 6.958757 8.857337 7.538849 5.152528 48 H 6.700823 8.106799 9.918424 8.081793 5.696710 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976520 4.522266 0.000000 45 H 4.562973 7.192362 6.079099 1.773114 0.000000 46 H 3.491171 6.396890 6.059441 4.762528 4.399947 47 H 4.892507 6.874094 5.986096 4.910843 4.820451 48 H 3.549988 5.132955 4.547082 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917660522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000017 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2563 2503. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2208 1157. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000115 -0.000000295 -0.000000357 2 9 0.000000149 0.000000407 0.000000272 3 9 0.000000413 0.000001056 0.000000301 4 8 0.000000050 0.000000129 0.000000136 5 7 -0.000000030 0.000000045 0.000000523 6 7 -0.000000125 0.000000025 0.000000561 7 7 -0.000000037 0.000000279 0.000000947 8 7 -0.000000121 -0.000000174 -0.000000322 9 7 -0.000000359 -0.000001095 -0.000000510 10 6 -0.000000067 -0.000000031 0.000000789 11 6 -0.000000077 0.000000247 0.000000793 12 6 -0.000000015 0.000000029 0.000000307 13 6 0.000000055 0.000000237 0.000000086 14 6 0.000000091 0.000000223 -0.000000145 15 6 0.000000205 0.000000313 -0.000000379 16 6 0.000000131 -0.000000208 -0.000000259 17 6 -0.000000201 -0.000000569 -0.000000396 18 6 -0.000000127 -0.000000426 -0.000000410 19 6 -0.000000468 -0.000000909 -0.000000619 20 6 -0.000000190 -0.000000597 -0.000000357 21 6 -0.000000279 -0.000000863 -0.000000388 22 6 -0.000000227 -0.000001020 -0.000000486 23 6 -0.000000261 -0.000000862 -0.000000415 24 6 -0.000000203 -0.000000609 -0.000000341 25 6 -0.000000079 -0.000000501 -0.000000401 26 6 0.000000153 0.000000510 0.000000182 27 6 0.000000225 0.000000665 0.000000215 28 6 0.000000318 0.000000900 0.000000314 29 6 0.000000354 0.000000993 0.000000347 30 6 0.000000301 0.000000811 0.000000335 31 6 0.000000241 0.000000537 0.000000290 32 1 -0.000000133 -0.000000012 0.000000885 33 1 0.000000032 0.000000385 0.000000769 34 1 0.000000072 0.000000078 -0.000000135 35 1 0.000000073 0.000000171 -0.000000129 36 1 -0.000000216 -0.000000723 -0.000000479 37 1 -0.000000332 -0.000000928 -0.000000424 38 1 -0.000000416 -0.000001158 -0.000000503 39 1 -0.000000163 -0.000000496 -0.000000431 40 1 -0.000000072 -0.000000268 -0.000000375 41 1 0.000000226 0.000000605 0.000000142 42 1 0.000000426 0.000001177 0.000000426 43 1 0.000000298 0.000000876 0.000000397 44 1 -0.000000025 0.000000088 0.000000341 45 1 -0.000000114 -0.000000128 0.000000228 46 1 0.000000182 0.000000314 -0.000000432 47 1 0.000000194 0.000000262 -0.000000562 48 1 0.000000265 0.000000510 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001177 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000029 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= -9.55D-12 DEPred=-4.31D-12 R= 2.21D+00 Trust test= 2.21D+00 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.33513252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 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0.00000 -1.07469 D48 -0.01481 -0.00000 0.00000 -0.00000 -0.00000 -0.01481 D49 -3.13958 0.00000 0.00000 -0.00000 -0.00000 -3.13958 D50 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 D51 -1.05800 0.00000 0.00000 0.00000 0.00000 -1.05800 D52 -2.11352 -0.00000 0.00000 -0.00000 -0.00000 -2.11352 D53 1.04489 -0.00000 0.00000 -0.00000 -0.00000 1.04489 D54 1.00530 -0.00000 0.00000 0.00000 0.00000 1.00530 D55 3.10089 -0.00000 0.00000 0.00000 0.00000 3.10089 D56 -1.09044 -0.00000 0.00000 0.00000 0.00000 -1.09044 D57 -1.13255 0.00000 0.00000 0.00000 0.00000 -1.13255 D58 0.96304 0.00000 0.00000 0.00000 0.00000 0.96304 D59 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D60 3.08475 -0.00000 0.00000 0.00000 0.00000 3.08475 D61 -1.10285 -0.00000 0.00000 0.00000 0.00000 -1.10285 D62 0.98900 -0.00000 0.00000 0.00000 0.00000 0.98900 D63 2.36158 -0.00000 0.00000 -0.00000 -0.00000 2.36158 D64 -0.80685 -0.00000 0.00000 0.00000 0.00000 -0.80685 D65 -1.77326 -0.00000 0.00000 -0.00000 -0.00000 -1.77326 D66 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-0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 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 0.000010 0.000004 NO Predicted change in Energy=-3.744931D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974690 6.690760 2 9 0 -2.005712 10.809887 2.800686 3 9 0 2.376884 9.376349 -0.045205 4 8 0 1.082204 8.429155 4.468245 5 7 0 1.113723 11.197463 5.094419 6 7 0 2.110729 10.925701 5.960572 7 7 0 2.709667 12.600572 4.564310 8 7 0 -0.487484 7.381424 6.489829 9 7 0 3.762024 4.214167 11.976208 10 6 0 3.041269 11.791814 5.602527 11 6 0 1.488455 12.192841 4.270747 12 6 0 -0.111225 10.433392 5.111896 13 6 0 -0.056026 9.193826 4.178893 14 6 0 -1.351085 8.339117 4.375553 15 6 0 -1.359635 7.114137 3.454088 16 6 0 -1.472871 7.892049 5.805470 17 6 0 -2.183145 7.278342 8.048180 18 6 0 -0.863338 7.033938 7.768627 19 6 0 2.979136 4.695371 11.264641 20 6 0 0.124100 6.441114 8.680365 21 6 0 -0.114183 6.366108 10.060065 22 6 0 0.815961 5.792551 10.910350 23 6 0 2.015209 5.286091 10.390444 24 6 0 2.268729 5.363304 9.014988 25 6 0 1.329037 5.936195 8.173046 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179773 9.297357 1.971190 28 6 0 1.290969 9.730395 0.659124 29 6 0 0.322974 10.513907 0.051134 30 6 0 -0.795759 10.871926 0.795769 31 6 0 -0.904813 10.438426 2.106544 32 1 0 3.992241 11.844988 6.115376 33 1 0 0.847739 12.585389 3.493335 34 1 0 0.913500 7.994713 5.326201 35 1 0 -2.211899 8.970711 4.138445 36 1 0 -2.733200 7.070677 8.954774 37 1 0 -1.027584 6.775014 10.479591 38 1 0 0.624877 5.741278 11.976805 39 1 0 3.197433 4.972020 8.613620 40 1 0 1.520207 5.990302 7.107171 41 1 0 1.956274 8.687228 2.415416 42 1 0 0.444784 10.833877 -0.977524 43 1 0 -1.585663 11.482756 0.372738 44 1 0 -0.939446 11.086307 4.831000 45 1 0 -0.257530 10.108586 6.143625 46 1 0 -0.475113 6.499507 3.636287 47 1 0 -2.250841 6.507576 3.634405 48 1 0 -1.360413 7.421570 2.405470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436660 3.891311 5.597121 2.838418 0.000000 6 N 5.915077 5.190702 6.208114 3.085068 1.348369 7 N 7.622594 5.343382 5.635068 4.478681 2.190152 8 N 2.553890 5.260147 7.408846 2.765585 4.367286 9 N 9.343899 12.687022 13.156030 9.017598 10.155736 10 C 7.197944 5.855469 6.178410 4.053641 2.080111 11 C 6.593028 4.035201 5.229662 3.790696 1.345227 12 C 4.083230 3.012063 5.822689 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713296 3.808269 5.596805 2.953026 5.047944 16 C 1.735557 4.222135 7.159201 2.933439 4.256974 17 C 1.713547 6.327676 9.523569 4.980241 5.912153 18 C 2.541054 6.343757 8.777351 4.077289 5.328706 19 C 8.184603 11.570417 12.255076 7.983138 9.155797 20 C 3.980310 7.628427 9.477669 4.755231 6.038313 21 C 4.696555 8.719153 10.834364 6.079140 7.036148 22 C 6.070422 9.944956 11.632036 6.965865 7.945238 23 C 6.760362 10.211981 11.214445 6.769179 7.987796 24 C 6.292555 9.303421 9.909758 5.610717 7.123364 25 C 4.977691 7.983462 8.970634 4.472283 6.099611 26 C 5.258509 2.373359 3.623314 2.355569 3.015537 27 C 6.417899 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030659 4.674991 29 C 7.831495 3.615303 2.349865 4.943025 5.150462 30 C 6.916895 2.342547 3.606890 4.793846 4.714921 31 C 5.596668 1.353438 4.065411 3.682803 3.684837 32 H 7.980653 6.930660 6.830542 4.780091 3.122100 33 H 6.782819 3.431378 5.015724 4.275477 2.135545 34 H 4.110055 4.777576 5.736063 0.976365 3.217363 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237661 10.603240 6.044147 6.836046 37 H 4.420604 8.729405 11.363480 6.582071 7.289947 38 H 6.768008 10.807958 12.681166 7.988260 8.796372 39 H 7.118211 9.743901 9.749187 5.797422 7.448676 40 H 4.920739 7.362494 7.959628 3.619914 5.597404 41 H 6.556614 4.511258 2.589683 2.246043 3.766726 42 H 8.865272 4.503374 2.593573 5.987103 6.119491 43 H 7.356766 2.554236 4.507039 5.763260 5.446314 44 H 4.151763 2.309871 6.139981 3.358440 2.072981 45 H 3.489190 3.837083 6.765938 2.724385 2.041279 46 H 4.206828 4.649767 5.473891 2.615517 5.169268 47 H 3.464308 4.389197 6.571546 3.936616 5.953736 48 H 4.608593 3.471785 4.877946 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416300 0.000000 9 N 9.162933 11.241685 7.628250 0.000000 10 C 1.320702 1.357182 5.717599 9.927942 0.000000 11 C 2.201903 1.320524 5.654944 11.322654 2.084632 12 C 2.428929 3.599160 3.369685 10.039901 3.467600 13 C 3.296756 4.404943 2.968398 10.008629 4.285967 14 C 4.602918 5.889426 2.476519 10.046346 5.720084 15 C 5.731833 6.920461 3.169829 10.357015 6.772326 16 C 4.697796 6.419057 1.303868 8.888698 5.968820 17 C 6.008218 8.025154 2.305287 7.756521 7.324421 18 C 5.221107 7.349927 1.377438 6.859215 6.524977 19 C 8.228262 10.366256 6.483145 1.162239 9.078706 20 C 5.608519 7.846400 2.461030 5.390396 6.827368 21 C 6.522726 8.777584 3.730523 4.829849 7.698363 22 C 7.247479 9.497763 4.874884 3.508082 8.313612 23 C 7.172035 9.376979 5.086127 2.591339 8.142566 24 C 6.347808 8.507702 4.248052 3.509883 7.318978 25 C 5.513733 7.703443 2.867343 4.832066 6.620240 26 C 4.032514 4.368329 4.425232 11.345274 4.659872 27 C 4.408328 4.469461 5.183497 11.515522 4.782687 28 C 5.496009 5.049862 6.532816 12.830093 5.634735 29 C 6.187657 5.515364 7.205976 13.918376 6.311905 30 C 5.926698 5.429377 6.685877 13.787725 6.218834 31 C 4.917770 4.876470 5.360281 12.567062 5.442897 32 H 2.099795 2.149816 6.334947 9.624541 1.081753 33 H 3.230629 2.148021 6.151670 12.269049 3.144841 34 H 3.229005 5.002063 1.921694 8.162672 4.361392 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876780 8.915196 3.348994 7.712111 8.177481 37 H 6.891933 9.104654 4.071565 5.633663 8.093800 38 H 8.079669 10.312193 5.833895 3.489092 9.114787 39 H 6.608018 8.650412 4.888183 3.492865 7.456584 40 H 5.101134 7.181687 2.519356 5.646940 6.183455 41 H 4.195562 4.527649 4.927263 10.708770 4.579666 42 H 7.135894 6.242022 8.279488 14.920585 7.138379 43 H 6.722909 6.104805 7.446188 14.699342 6.989614 44 H 3.256577 3.959817 4.084377 10.971971 4.115712 45 H 2.511938 4.184314 2.758650 9.215206 3.742742 46 H 5.628504 6.944569 2.986743 9.629662 6.651282 47 H 6.629794 7.911761 3.467923 10.535652 7.733247 48 H 6.080009 6.931682 4.176794 11.319269 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374603 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204301 4.782149 4.813013 3.912257 4.670205 18 C 6.661860 4.379518 4.266505 3.668016 4.343730 19 C 10.360924 8.962783 8.925029 8.915561 9.256355 20 C 7.374860 5.359816 5.279501 4.930516 5.474341 21 C 8.368719 6.405246 6.525914 6.142993 6.763847 22 C 9.246637 7.484594 7.592203 7.340617 7.878810 23 C 9.242909 7.673297 7.625207 7.538688 7.927444 24 C 8.352198 6.826719 6.592814 6.594154 6.866880 25 C 7.375566 5.627590 5.337023 5.232402 5.557433 26 C 3.298170 2.514032 1.523566 2.534569 2.995633 27 C 3.710401 3.580682 2.532167 3.620004 3.662516 28 C 4.375667 4.720967 3.806714 4.767384 4.656429 29 C 4.688529 5.079993 4.350247 5.121795 5.096047 30 C 4.363246 4.392021 3.848213 4.420222 4.637412 31 C 3.672803 3.108368 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212206 6.623387 7.622728 33 H 1.081194 2.858399 3.576238 4.862506 5.899884 34 H 4.366788 2.653892 1.922023 2.480058 3.073656 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123980 5.740237 5.872314 4.948580 5.669755 37 H 8.615860 6.560152 6.818605 6.309544 7.041517 38 H 10.087208 8.347739 8.555183 8.272377 8.857750 39 H 8.597756 7.282573 6.933646 7.070188 7.209459 40 H 6.820396 5.136510 4.617563 4.606841 4.785552 41 H 3.993799 3.820294 2.723205 3.860303 3.814277 42 H 5.520904 6.127852 5.434079 6.172877 6.060658 43 H 5.014867 5.072943 4.697424 5.095097 5.350760 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055756 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716314 1.402132 22 C 5.975486 4.403888 3.772467 2.451255 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290042 6.760420 27 C 4.869611 7.232941 6.550393 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860791 8.747644 29 C 6.573552 8.983443 8.548521 12.909427 9.544151 30 C 5.868156 8.211951 7.959615 12.727802 9.090934 31 C 4.526453 6.850058 6.606924 11.486448 7.762235 32 H 6.751979 7.919935 7.032502 8.868953 7.123450 33 H 5.723516 7.622179 7.212802 11.277785 8.073478 34 H 2.436186 4.184682 3.169493 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738690 2.728249 4.582033 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887107 7.130762 6.272196 9.761657 6.903005 42 H 7.638113 10.050431 9.625273 13.927484 10.614803 43 H 6.513100 8.771914 8.660999 13.621289 9.867021 44 H 3.381925 5.137862 5.005711 9.878820 6.125893 45 H 2.550381 3.917346 3.530028 8.124267 4.475605 46 H 2.764064 4.794659 4.184802 8.566127 5.079881 47 H 2.689894 4.481079 4.392495 9.426413 5.577319 48 H 3.434239 5.704172 5.400074 10.234685 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033770 9.075255 9.029448 7.920559 6.709407 27 C 8.700370 9.608569 9.363335 8.141110 7.055686 28 C 10.083182 10.991810 10.722638 9.478816 8.417626 29 C 10.843156 11.851448 11.708760 10.519760 9.377263 30 C 10.324442 11.432517 11.452549 10.358163 9.126905 31 C 8.970360 10.102090 10.183127 9.140832 7.877983 32 H 7.901988 8.349403 8.074899 7.306878 6.800036 33 H 9.095421 10.057622 10.110037 9.201433 8.145128 34 H 5.110572 6.003478 5.847816 4.729493 3.537611 35 H 6.800731 8.070151 8.398354 7.541225 6.166402 36 H 2.928708 4.249050 5.271933 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253183 9.046732 8.670195 7.395974 6.411856 42 H 11.920645 12.917983 12.746563 11.537081 10.416435 43 H 11.053941 12.214233 12.317441 11.269094 10.005229 44 H 7.092563 8.250079 8.560369 7.781446 6.545146 45 H 5.418965 6.519372 6.815957 6.094621 4.903528 46 H 6.435292 7.421499 7.300186 6.144106 4.914718 47 H 6.773066 7.928172 8.083024 7.119448 5.808723 48 H 7.826871 8.928790 8.928321 7.816192 6.534861 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632354 5.619135 6.445080 7.211819 7.222881 33 H 3.133954 3.638452 4.047246 4.051564 3.593592 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023514 9.207200 37 H 8.337182 9.144809 10.514349 11.160468 10.517359 38 H 10.054496 10.633247 12.018595 12.848765 12.383752 39 H 8.143533 8.179325 9.463125 10.596754 10.577016 40 H 5.888145 6.118072 7.457758 8.466642 8.308293 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921158 4.976793 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321165 3.652281 4.735101 5.441109 5.223926 47 H 4.005067 4.724222 5.637666 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235473 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483077 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432176 4.992601 4.943484 0.000000 35 H 2.826885 7.117659 4.779482 3.483023 0.000000 36 H 7.847483 8.722831 8.547660 5.226739 5.203741 37 H 9.140217 8.363591 9.278203 5.640292 6.814237 38 H 11.037445 9.107730 10.902329 7.027930 8.939599 39 H 9.436739 7.355992 9.471101 5.015989 8.079455 40 H 7.118482 6.432103 7.550311 2.749110 5.623591 41 H 3.368667 5.273169 4.193617 3.168537 4.519165 42 H 3.389583 7.994751 4.818584 6.929466 6.058258 43 H 2.135477 8.013870 4.107964 6.553553 4.569801 44 H 2.800644 5.152355 2.688982 3.638212 2.564082 45 H 4.101926 4.590908 3.792124 2.551069 3.022428 46 H 4.247333 7.394409 6.229633 2.649470 3.061933 47 H 4.426932 8.580166 6.823555 3.884173 2.514479 48 H 3.065672 7.872797 5.720526 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306861 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300251 4.958166 4.303582 0.000000 40 H 4.761546 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808569 10.093136 7.332187 5.429192 42 H 11.086560 12.243681 13.920547 11.572748 9.485729 43 H 9.717748 11.163456 13.134131 11.540356 9.228545 44 H 6.028960 7.106447 9.059744 8.294967 6.099189 45 H 4.822903 5.523249 7.340164 6.664979 4.587922 46 H 5.806160 6.871094 8.446841 6.371393 4.035793 47 H 5.371786 6.958769 8.857348 7.538847 5.152522 48 H 6.700825 8.106802 9.918428 8.081793 5.696709 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976518 4.522263 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491173 6.396892 6.059442 4.762528 4.399947 47 H 4.892508 6.874093 5.986095 4.910842 4.820451 48 H 3.549987 5.132955 4.547083 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918553800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000015 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2381. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3454 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2381. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2936 903. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000339 -0.000000341 2 9 0.000000105 0.000000437 0.000000217 3 9 0.000000380 0.000001064 0.000000319 4 8 0.000000088 0.000000256 -0.000000032 5 7 -0.000000052 0.000000104 0.000000598 6 7 -0.000000097 -0.000000089 0.000000549 7 7 -0.000000027 0.000000204 0.000000900 8 7 -0.000000027 -0.000000221 -0.000000258 9 7 -0.000000386 -0.000001087 -0.000000534 10 6 -0.000000146 0.000000107 0.000000825 11 6 0.000000017 0.000000239 0.000000731 12 6 -0.000000024 0.000000072 0.000000327 13 6 0.000000093 0.000000215 0.000000094 14 6 0.000000081 0.000000084 -0.000000168 15 6 0.000000184 0.000000323 -0.000000389 16 6 -0.000000049 -0.000000045 -0.000000237 17 6 -0.000000143 -0.000000519 -0.000000416 18 6 -0.000000136 -0.000000473 -0.000000341 19 6 -0.000000233 -0.000001038 -0.000000406 20 6 -0.000000185 -0.000000596 -0.000000414 21 6 -0.000000305 -0.000000836 -0.000000455 22 6 -0.000000431 -0.000000946 -0.000000440 23 6 -0.000000286 -0.000000853 -0.000000471 24 6 -0.000000165 -0.000000577 -0.000000510 25 6 -0.000000177 -0.000000437 -0.000000407 26 6 0.000000205 0.000000471 0.000000190 27 6 0.000000249 0.000000658 0.000000201 28 6 0.000000333 0.000000910 0.000000272 29 6 0.000000360 0.000000974 0.000000377 30 6 0.000000280 0.000000823 0.000000346 31 6 0.000000206 0.000000596 0.000000205 32 1 -0.000000152 -0.000000018 0.000000878 33 1 0.000000037 0.000000369 0.000000780 34 1 -0.000000008 0.000000014 0.000000009 35 1 0.000000100 0.000000165 -0.000000098 36 1 -0.000000229 -0.000000724 -0.000000515 37 1 -0.000000329 -0.000000970 -0.000000422 38 1 -0.000000419 -0.000001191 -0.000000469 39 1 -0.000000119 -0.000000496 -0.000000430 40 1 -0.000000042 -0.000000268 -0.000000365 41 1 0.000000229 0.000000596 0.000000162 42 1 0.000000423 0.000001174 0.000000434 43 1 0.000000307 0.000000871 0.000000389 44 1 -0.000000020 0.000000068 0.000000392 45 1 -0.000000088 -0.000000144 0.000000252 46 1 0.000000203 0.000000308 -0.000000431 47 1 0.000000199 0.000000258 -0.000000567 48 1 0.000000262 0.000000505 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001191 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000022 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= 2.36D-11 DEPred=-3.74D-12 R=-6.31D+00 Trust test=-6.31D+00 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-6.94651567D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 -0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 -0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 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-0.00421 D11 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00000 -0.00000 -1.57247 D15 2.56493 -0.00000 0.00000 -0.00000 -0.00000 2.56492 D16 0.52385 -0.00000 0.00000 -0.00000 -0.00000 0.52385 D17 1.52624 -0.00000 0.00000 -0.00001 -0.00001 1.52623 D18 -0.61956 -0.00000 0.00000 -0.00001 -0.00001 -0.61957 D19 -2.66063 -0.00000 0.00000 -0.00001 -0.00001 -2.66064 D20 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 -0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D30 0.91530 -0.00000 0.00000 -0.00000 -0.00000 0.91530 D31 3.03274 -0.00000 0.00000 -0.00000 -0.00000 3.03274 D32 -1.13711 0.00000 0.00000 -0.00000 -0.00000 -1.13711 D33 3.04566 -0.00000 0.00000 0.00000 0.00000 3.04566 D34 -1.12008 -0.00000 0.00000 -0.00000 -0.00000 -1.12008 D35 0.99325 0.00000 0.00000 0.00000 0.00000 0.99326 D36 -1.14883 0.00000 0.00000 0.00000 0.00000 -1.14883 D37 0.96861 -0.00000 0.00000 -0.00000 -0.00000 0.96861 D38 3.08195 0.00000 0.00000 0.00000 0.00000 3.08195 D39 -1.04907 -0.00000 0.00000 -0.00000 -0.00000 -1.04907 D40 1.07927 -0.00000 0.00000 -0.00000 -0.00000 1.07927 D41 -3.13973 -0.00000 0.00000 -0.00000 -0.00000 -3.13973 D42 3.12177 0.00000 0.00000 0.00000 0.00000 3.12177 D43 -1.03307 -0.00000 0.00000 0.00000 0.00000 -1.03307 D44 1.03112 0.00000 0.00000 0.00000 0.00000 1.03112 D45 1.01597 -0.00000 0.00000 -0.00000 -0.00000 1.01597 D46 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D47 -1.07469 -0.00000 0.00000 -0.00000 -0.00000 -1.07469 D48 -0.01481 0.00000 0.00000 -0.00000 -0.00000 -0.01481 D49 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13958 D50 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 D51 -1.05800 -0.00000 0.00000 -0.00000 -0.00000 -1.05800 D52 -2.11352 0.00000 0.00000 -0.00000 -0.00000 -2.11352 D53 1.04489 0.00000 0.00000 -0.00000 -0.00000 1.04489 D54 1.00530 0.00000 0.00000 -0.00000 -0.00000 1.00530 D55 3.10089 0.00000 0.00000 -0.00000 -0.00000 3.10089 D56 -1.09044 0.00000 0.00000 -0.00000 -0.00000 -1.09044 D57 -1.13255 -0.00000 0.00000 -0.00000 -0.00000 -1.13255 D58 0.96304 -0.00000 0.00000 -0.00000 -0.00000 0.96304 D59 3.05489 -0.00000 0.00000 -0.00000 -0.00000 3.05489 D60 3.08475 0.00000 0.00000 -0.00000 -0.00000 3.08475 D61 -1.10285 0.00000 0.00000 -0.00000 -0.00000 -1.10285 D62 0.98900 0.00000 0.00000 -0.00000 -0.00000 0.98900 D63 2.36158 0.00000 0.00000 0.00000 0.00000 2.36158 D64 -0.80685 0.00000 0.00000 -0.00000 -0.00000 -0.80685 D65 -1.77326 0.00000 0.00000 0.00000 0.00000 -1.77326 D66 1.34150 -0.00000 0.00000 -0.00000 -0.00000 1.34150 D67 0.30085 0.00000 0.00000 0.00000 0.00000 0.30085 D68 -2.86757 -0.00000 0.00000 -0.00000 -0.00000 -2.86758 D69 -0.01272 -0.00000 0.00000 0.00000 0.00000 -0.01272 D70 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D71 3.10374 -0.00000 0.00000 0.00000 0.00000 3.10374 D72 -0.02226 0.00000 0.00000 0.00000 0.00000 -0.02226 D73 2.87516 0.00000 0.00000 0.00001 0.00001 2.87517 D74 -0.26815 0.00000 0.00000 0.00001 0.00001 -0.26814 D75 -0.28282 0.00000 0.00000 0.00001 0.00001 -0.28281 D76 2.85706 0.00000 0.00000 0.00001 0.00001 2.85707 D77 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D78 -0.03126 0.00000 0.00000 0.00000 0.00000 -0.03126 D79 -0.01059 -0.00000 0.00000 0.00000 0.00000 -0.01059 D80 3.11204 0.00000 0.00000 0.00000 0.00000 3.11204 D81 -3.13240 -0.00000 0.00000 -0.00000 -0.00000 -3.13240 D82 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D83 0.00751 -0.00000 0.00000 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-3.12572 D102 0.01401 -0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12551 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.714982D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974694 6.690763 2 9 0 -2.005713 10.809887 2.800683 3 9 0 2.376884 9.376345 -0.045204 4 8 0 1.082203 8.429157 4.468247 5 7 0 1.113724 11.197465 5.094417 6 7 0 2.110728 10.925705 5.960574 7 7 0 2.709671 12.600568 4.564305 8 7 0 -0.487485 7.381427 6.489831 9 7 0 3.762025 4.214162 11.976206 10 6 0 3.041269 11.791815 5.602527 11 6 0 1.488459 12.192838 4.270741 12 6 0 -0.111225 10.433395 5.111895 13 6 0 -0.056027 9.193828 4.178893 14 6 0 -1.351086 8.339119 4.375555 15 6 0 -1.359636 7.114139 3.454091 16 6 0 -1.472871 7.892053 5.805473 17 6 0 -2.183145 7.278345 8.048182 18 6 0 -0.863338 7.033940 7.768629 19 6 0 2.979136 4.695367 11.264640 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114188 6.366097 10.060064 22 6 0 0.815956 5.792538 10.910348 23 6 0 2.015209 5.286089 10.390443 24 6 0 2.268734 5.363314 9.014988 25 6 0 1.329041 5.936206 8.173047 26 6 0 0.063084 9.648904 2.729764 27 6 0 1.179772 9.297356 1.971190 28 6 0 1.290969 9.730392 0.659124 29 6 0 0.322973 10.513903 0.051132 30 6 0 -0.795760 10.871924 0.795767 31 6 0 -0.904814 10.438425 2.106542 32 1 0 3.992240 11.844990 6.115378 33 1 0 0.847746 12.585383 3.493326 34 1 0 0.913498 7.994715 5.326203 35 1 0 -2.211899 8.970713 4.138446 36 1 0 -2.733200 7.070679 8.954776 37 1 0 -1.027593 6.774993 10.479590 38 1 0 0.624869 5.741255 11.976802 39 1 0 3.197442 4.972039 8.613621 40 1 0 1.520215 5.990322 7.107174 41 1 0 1.956273 8.687227 2.415418 42 1 0 0.444784 10.833872 -0.977526 43 1 0 -1.585663 11.482753 0.372735 44 1 0 -0.939446 11.086310 4.830999 45 1 0 -0.257529 10.108590 6.143625 46 1 0 -0.475114 6.499509 3.636290 47 1 0 -2.250842 6.507578 3.634409 48 1 0 -1.360416 7.421571 2.405473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907968 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240740 4.790052 0.000000 5 N 5.436661 3.891313 5.597120 2.838417 0.000000 6 N 5.915076 5.190704 6.208118 3.085070 1.348369 7 N 7.622595 5.343384 5.635063 4.478678 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367287 9 N 9.343900 12.687025 13.156027 9.017598 10.155739 10 C 7.197943 5.855471 6.178412 4.053641 2.080111 11 C 6.593030 4.035203 5.229656 3.790692 1.345227 12 C 4.083231 3.012065 5.822689 2.419819 1.443817 13 C 4.030934 2.883121 4.878049 1.401433 2.494205 14 C 2.844725 3.002242 5.875092 2.436718 3.842160 15 C 3.713296 3.808269 5.596805 2.953027 5.047944 16 C 1.735557 4.222137 7.159201 2.933438 4.256974 17 C 1.713547 6.327679 9.523569 4.980241 5.912155 18 C 2.541054 6.343759 8.777351 4.077289 5.328708 19 C 8.184604 11.570421 12.255073 7.983138 9.155801 20 C 3.980310 7.628430 9.477668 4.755232 6.038316 21 C 4.696554 8.719160 10.834366 6.079144 7.036159 22 C 6.070422 9.944963 11.632038 6.965868 7.945248 23 C 6.760362 10.211984 11.214443 6.769179 7.987799 24 C 6.292555 9.303421 9.909753 5.610713 7.123359 25 C 4.977691 7.983461 8.970629 4.472279 6.099604 26 C 5.258509 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341878 4.030659 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150462 30 C 6.916896 2.342547 3.606890 4.793846 4.714922 31 C 5.596669 1.353438 4.065411 3.682804 3.684838 32 H 7.980652 6.930663 6.830546 4.780091 3.122100 33 H 6.782821 3.431379 5.015713 4.275471 2.135545 34 H 4.110054 4.777576 5.736062 0.976366 3.217363 35 H 2.840965 2.283568 6.222893 3.354573 4.114860 36 H 2.448669 7.237663 10.603240 6.044147 6.836048 37 H 4.420603 8.729416 11.363485 6.582078 7.289965 38 H 6.768008 10.807967 12.681170 7.988265 8.796387 39 H 7.118212 9.743897 9.749178 5.797416 7.448665 40 H 4.920740 7.362488 7.959619 3.619904 5.597389 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865274 4.503374 2.593572 5.987103 6.119491 43 H 7.356768 2.554236 4.507039 5.763260 5.446316 44 H 4.151765 2.309874 6.139982 3.358440 2.072981 45 H 3.489191 3.837086 6.765938 2.724384 2.041279 46 H 4.206828 4.649767 5.473890 2.615517 5.169268 47 H 3.464307 4.389197 6.571547 3.936616 5.953736 48 H 4.608592 3.471785 4.877947 3.352112 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162938 11.241688 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927946 0.000000 11 C 2.201903 1.320524 5.654943 11.322657 2.084632 12 C 2.428929 3.599160 3.369686 10.039904 3.467600 13 C 3.296757 4.404941 2.968398 10.008631 4.285967 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731834 6.920459 3.169828 10.357013 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968819 17 C 6.008218 8.025155 2.305287 7.756522 7.324422 18 C 5.221108 7.349928 1.377438 6.859215 6.524978 19 C 8.228266 10.366258 6.483145 1.162239 9.078709 20 C 5.608521 7.846401 2.461030 5.390397 6.827369 21 C 6.522737 8.777596 3.730524 4.829850 7.698375 22 C 7.247490 9.497774 4.874885 3.508083 8.313623 23 C 7.172039 9.376981 5.086127 2.591339 8.142568 24 C 6.347803 8.507694 4.248051 3.509883 7.318971 25 C 5.513726 7.703433 2.867341 4.832066 6.620231 26 C 4.032517 4.368328 4.425232 11.345275 4.659874 27 C 4.408331 4.469458 5.183497 11.515521 4.782688 28 C 5.496012 5.049858 6.532816 12.830092 5.634736 29 C 6.187661 5.515363 7.205976 13.918376 6.311907 30 C 5.926701 5.429377 6.685878 13.787727 6.218837 31 C 4.917773 4.876471 5.360282 12.567064 5.442899 32 H 2.099795 2.149816 6.334946 9.624544 1.081753 33 H 3.230629 2.148021 6.151669 12.269051 3.144841 34 H 3.229007 5.002061 1.921693 8.162673 4.361392 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876780 8.915198 3.348994 7.712112 8.177481 37 H 6.891950 9.104673 4.071567 5.633663 8.093818 38 H 8.079684 10.312211 5.833896 3.489092 9.114804 39 H 6.608006 8.650396 4.888181 3.492866 7.456570 40 H 5.101117 7.181667 2.519354 5.646940 6.183437 41 H 4.195565 4.527644 4.927262 10.708769 4.579667 42 H 7.135898 6.242021 8.279488 14.920584 7.138382 43 H 6.722912 6.104807 7.446189 14.699344 6.989617 44 H 3.256577 3.959818 4.084378 10.971974 4.115712 45 H 2.511936 4.184315 2.758651 9.215210 3.742741 46 H 5.628506 6.944565 2.986742 9.629660 6.651281 47 H 6.629795 7.911759 3.467921 10.535649 7.733247 48 H 6.080012 6.931680 4.176794 11.319267 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788022 2.542724 1.564091 0.000000 15 C 5.879775 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782151 4.813014 3.912257 4.670203 18 C 6.661862 4.379520 4.266506 3.668016 4.343729 19 C 10.360927 8.962787 8.925031 8.915561 9.256353 20 C 7.374862 5.359819 5.279502 4.930516 5.474339 21 C 8.368731 6.405255 6.525919 6.142994 6.763844 22 C 9.246648 7.484602 7.592208 7.340618 7.878807 23 C 9.242911 7.673301 7.625208 7.538688 7.927442 24 C 8.352191 6.826716 6.592812 6.594152 6.866879 25 C 7.375557 5.627586 5.337020 5.232401 5.557433 26 C 3.298166 2.514032 1.523567 2.534569 2.995633 27 C 3.710396 3.580682 2.532167 3.620004 3.662516 28 C 4.375662 4.720968 3.806714 4.767385 4.656429 29 C 4.688526 5.079993 4.350247 5.121796 5.096047 30 C 4.363245 4.392022 3.848214 4.420223 4.637412 31 C 3.672802 3.108369 2.562050 3.123246 3.615748 32 H 3.129313 4.453988 5.212207 6.623387 7.622729 33 H 1.081194 2.858399 3.576234 4.862504 5.899880 34 H 4.366785 2.653892 1.922022 2.480058 3.073656 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123983 5.740239 5.872315 4.948580 5.669754 37 H 8.615879 6.560166 6.818614 6.309547 7.041514 38 H 10.087224 8.347751 8.555189 8.272379 8.857747 39 H 8.597742 7.282566 6.933641 7.070186 7.209459 40 H 6.820378 5.136499 4.617555 4.606838 4.785553 41 H 3.993792 3.820293 2.723204 3.860303 3.814277 42 H 5.520901 6.127853 5.434079 6.172878 6.060658 43 H 5.014867 5.072944 4.697425 5.095098 5.350760 44 H 2.726356 1.091399 2.187958 2.814949 4.224995 45 H 3.301554 1.091499 2.176595 2.730012 4.173125 46 H 6.055752 4.217260 2.780181 2.167488 1.092404 47 H 6.834433 4.708818 3.511356 2.171037 1.093014 48 H 5.861766 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760421 27 C 4.869611 7.232941 6.550393 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959616 12.727803 9.090936 31 C 4.526454 6.850060 6.606925 11.486450 7.762236 32 H 6.751978 7.919935 7.032503 8.868957 7.123451 33 H 5.723516 7.622182 7.212804 11.277787 8.073480 34 H 2.436185 4.184681 3.169492 7.100535 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738688 2.728250 4.582033 2.162193 38 H 6.863800 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777508 4.032291 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272195 9.761656 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513101 8.771916 8.661001 13.621291 9.867023 44 H 3.381926 5.137864 5.005713 9.878824 6.125895 45 H 2.550381 3.917349 3.530030 8.124271 4.475608 46 H 2.764064 4.794658 4.184801 8.566124 5.079879 47 H 2.689893 4.481077 4.392493 9.426410 5.577316 48 H 3.434239 5.704171 5.400073 10.234683 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033775 9.075259 9.029449 7.920556 6.709404 27 C 8.700373 9.608572 9.363335 8.141106 7.055681 28 C 10.083185 10.991812 10.722637 9.478811 8.417621 29 C 10.843160 11.851451 11.708760 10.519756 9.377259 30 C 10.324447 11.432521 11.452550 10.358161 9.126902 31 C 8.970365 10.102095 10.183129 9.140830 7.877980 32 H 7.901999 8.349414 8.074901 7.306870 6.800027 33 H 9.095432 10.057633 10.110039 9.201425 8.145120 34 H 5.110575 6.003481 5.847816 4.729490 3.537606 35 H 6.800733 8.070152 8.398355 7.541224 6.166401 36 H 2.928707 4.249049 5.271935 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253186 9.046734 8.670193 7.395969 6.411851 42 H 11.920649 12.917987 12.746563 11.537077 10.416431 43 H 11.053947 12.214238 12.317443 11.269092 10.005226 44 H 7.092572 8.250088 8.560372 7.781443 6.545142 45 H 5.418976 6.519381 6.815961 6.094618 4.903524 46 H 6.435289 7.421495 7.300184 6.144105 4.914718 47 H 6.773060 7.928166 8.083021 7.119448 5.808723 48 H 7.826869 8.928788 8.928319 7.816191 6.534861 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632357 5.619138 6.445083 7.211823 7.222884 33 H 3.133948 3.638442 4.047236 4.051556 3.593588 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760413 4.038208 4.995286 5.051054 4.097994 36 H 7.295013 8.309026 9.596138 10.023515 9.207202 37 H 8.337190 9.144815 10.514356 11.160475 10.517367 38 H 10.054503 10.633251 12.018600 12.848771 12.383759 39 H 8.143527 8.179318 9.463117 10.596746 10.577010 40 H 5.888137 6.118063 7.457749 8.466634 8.308286 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043477 45 H 3.459559 4.486998 5.711448 6.133492 5.428808 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005068 4.724222 5.637666 5.959450 5.405800 48 H 2.663181 3.187433 3.925587 4.235474 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483080 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432177 4.992602 4.943479 0.000000 35 H 2.826886 7.117660 4.779482 3.483022 0.000000 36 H 7.847485 8.722831 8.547664 5.226739 5.203741 37 H 9.140227 8.363609 9.278222 5.640298 6.814240 38 H 11.037453 9.107748 10.902345 7.027934 8.939601 39 H 9.436734 7.355976 9.471087 5.015983 8.079452 40 H 7.118476 6.432084 7.550293 2.749101 5.623588 41 H 3.368667 5.273171 4.193606 3.168536 4.519165 42 H 3.389583 7.994754 4.818577 6.929466 6.058259 43 H 2.135477 8.013873 4.107963 6.553553 4.569803 44 H 2.800646 5.152354 2.688985 3.638212 2.564082 45 H 4.101927 4.590907 3.792126 2.551069 3.022428 46 H 4.247332 7.394410 6.229627 2.649469 3.061933 47 H 4.426932 8.580167 6.823552 3.884172 2.514479 48 H 3.065672 7.872799 5.720521 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306856 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761549 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808574 10.093139 7.332179 5.429182 42 H 11.086561 12.243689 13.920553 11.572740 9.485721 43 H 9.717750 11.163466 13.134139 11.540350 9.228539 44 H 6.028962 7.106462 9.059756 8.294961 6.099180 45 H 4.822906 5.523265 7.340176 6.664973 4.587911 46 H 5.806159 6.871091 8.446837 6.371393 4.035795 47 H 5.371784 6.958761 8.857341 7.538848 5.152525 48 H 6.700824 8.106800 9.918425 8.081793 5.696709 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976520 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491172 6.396891 6.059441 4.762528 4.399947 47 H 4.892508 6.874094 5.986096 4.910843 4.820451 48 H 3.549988 5.132955 4.547083 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917825973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000010 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2862 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3290 3009. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 2 cycles NFock= 2 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 -0.000000129 -0.000000290 -0.000000359 2 9 0.000000094 0.000000432 0.000000292 3 9 0.000000405 0.000001057 0.000000306 4 8 0.000000058 0.000000166 0.000000106 5 7 -0.000000000 0.000000026 0.000000596 6 7 -0.000000147 0.000000039 0.000000505 7 7 0.000000022 0.000000291 0.000000949 8 7 -0.000000175 -0.000000149 -0.000000343 9 7 -0.000000382 -0.000001084 -0.000000530 10 6 -0.000000090 -0.000000035 0.000000819 11 6 -0.000000113 0.000000221 0.000000769 12 6 -0.000000011 0.000000049 0.000000309 13 6 0.000000032 0.000000243 0.000000066 14 6 0.000000079 0.000000192 -0.000000135 15 6 0.000000207 0.000000322 -0.000000371 16 6 0.000000184 -0.000000231 -0.000000210 17 6 -0.000000189 -0.000000573 -0.000000373 18 6 -0.000000088 -0.000000424 -0.000000461 19 6 -0.000000305 -0.000001003 -0.000000474 20 6 -0.000000171 -0.000000610 -0.000000338 21 6 -0.000000288 -0.000000846 -0.000000450 22 6 -0.000000374 -0.000000955 -0.000000445 23 6 -0.000000289 -0.000000850 -0.000000432 24 6 -0.000000180 -0.000000597 -0.000000489 25 6 -0.000000166 -0.000000455 -0.000000421 26 6 0.000000155 0.000000495 0.000000204 27 6 0.000000212 0.000000673 0.000000215 28 6 0.000000307 0.000000912 0.000000297 29 6 0.000000361 0.000000983 0.000000366 30 6 0.000000297 0.000000816 0.000000334 31 6 0.000000322 0.000000510 0.000000230 32 1 -0.000000132 -0.000000009 0.000000881 33 1 0.000000026 0.000000392 0.000000760 34 1 0.000000062 0.000000051 -0.000000099 35 1 0.000000081 0.000000166 -0.000000123 36 1 -0.000000225 -0.000000720 -0.000000486 37 1 -0.000000319 -0.000000943 -0.000000421 38 1 -0.000000404 -0.000001172 -0.000000477 39 1 -0.000000131 -0.000000510 -0.000000425 40 1 -0.000000061 -0.000000275 -0.000000352 41 1 0.000000229 0.000000601 0.000000145 42 1 0.000000424 0.000001176 0.000000432 43 1 0.000000299 0.000000875 0.000000397 44 1 -0.000000022 0.000000085 0.000000360 45 1 -0.000000099 -0.000000126 0.000000211 46 1 0.000000176 0.000000315 -0.000000436 47 1 0.000000197 0.000000260 -0.000000567 48 1 0.000000264 0.000000508 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001176 RMS 0.000000451 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 0.000000024 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= -6.37D-12 DEPred=-1.71D-12 R= 3.71D+00 Trust test= 3.71D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-8.67793113D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 -0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.231685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974689 6.690760 2 9 0 -2.005712 10.809887 2.800685 3 9 0 2.376885 9.376350 -0.045204 4 8 0 1.082203 8.429155 4.468245 5 7 0 1.113722 11.197463 5.094419 6 7 0 2.110728 10.925699 5.960573 7 7 0 2.709667 12.600571 4.564312 8 7 0 -0.487485 7.381424 6.489829 9 7 0 3.762025 4.214168 11.976209 10 6 0 3.041268 11.791813 5.602529 11 6 0 1.488455 12.192841 4.270748 12 6 0 -0.111226 10.433391 5.111896 13 6 0 -0.056027 9.193826 4.178893 14 6 0 -1.351086 8.339116 4.375553 15 6 0 -1.359636 7.114137 3.454087 16 6 0 -1.472871 7.892048 5.805470 17 6 0 -2.183145 7.278341 8.048179 18 6 0 -0.863338 7.033937 7.768626 19 6 0 2.979137 4.695372 11.264641 20 6 0 0.124100 6.441114 8.680365 21 6 0 -0.114182 6.366111 10.060064 22 6 0 0.815962 5.792554 10.910350 23 6 0 2.015209 5.286092 10.390444 24 6 0 2.268728 5.363303 9.014987 25 6 0 1.329036 5.936193 8.173045 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179773 9.297357 1.971190 28 6 0 1.290970 9.730395 0.659124 29 6 0 0.322974 10.513907 0.051134 30 6 0 -0.795759 10.871926 0.795769 31 6 0 -0.904813 10.438426 2.106544 32 1 0 3.992240 11.844986 6.115378 33 1 0 0.847739 12.585389 3.493337 34 1 0 0.913499 7.994712 5.326201 35 1 0 -2.211899 8.970710 4.138445 36 1 0 -2.733200 7.070675 8.954774 37 1 0 -1.027582 6.775018 10.479591 38 1 0 0.624880 5.741283 11.976805 39 1 0 3.197432 4.972017 8.613619 40 1 0 1.520205 5.990299 7.107170 41 1 0 1.956274 8.687228 2.415417 42 1 0 0.444785 10.833877 -0.977524 43 1 0 -1.585662 11.482756 0.372738 44 1 0 -0.939446 11.086307 4.831000 45 1 0 -0.257531 10.108586 6.143625 46 1 0 -0.475113 6.499507 3.636286 47 1 0 -2.250842 6.507576 3.634404 48 1 0 -1.360414 7.421571 2.405469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436660 3.891312 5.597121 2.838418 0.000000 6 N 5.915076 5.190702 6.208114 3.085067 1.348369 7 N 7.622594 5.343383 5.635068 4.478681 2.190152 8 N 2.553890 5.260147 7.408845 2.765585 4.367285 9 N 9.343900 12.687022 13.156029 9.017598 10.155734 10 C 7.197943 5.855469 6.178410 4.053641 2.080111 11 C 6.593028 4.035202 5.229663 3.790696 1.345227 12 C 4.083230 3.012063 5.822689 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713296 3.808269 5.596805 2.953027 5.047944 16 C 1.735558 4.222136 7.159201 2.933438 4.256974 17 C 1.713547 6.327677 9.523569 4.980241 5.912153 18 C 2.541054 6.343757 8.777351 4.077288 5.328705 19 C 8.184603 11.570418 12.255075 7.983138 9.155796 20 C 3.980310 7.628428 9.477668 4.755231 6.038312 21 C 4.696554 8.719152 10.834362 6.079139 7.036145 22 C 6.070422 9.944955 11.632035 6.965864 7.945235 23 C 6.760362 10.211981 11.214444 6.769179 7.987794 24 C 6.292555 9.303422 9.909758 5.610717 7.123364 25 C 4.977691 7.983463 8.970634 4.472284 6.099611 26 C 5.258509 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030659 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150462 30 C 6.916895 2.342547 3.606890 4.793846 4.714922 31 C 5.596668 1.353438 4.065411 3.682803 3.684837 32 H 7.980652 6.930661 6.830542 4.780090 3.122100 33 H 6.782819 3.431379 5.015725 4.275477 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217363 35 H 2.840965 2.283568 6.222893 3.354573 4.114860 36 H 2.448669 7.237662 10.603240 6.044147 6.836046 37 H 4.420603 8.729404 11.363478 6.582070 7.289943 38 H 6.768008 10.807957 12.681165 7.988258 8.796369 39 H 7.118211 9.743902 9.749187 5.797423 7.448676 40 H 4.920739 7.362495 7.959629 3.619915 5.597406 41 H 6.556614 4.511258 2.589683 2.246042 3.766726 42 H 8.865273 4.503374 2.593573 5.987103 6.119491 43 H 7.356766 2.554236 4.507039 5.763260 5.446315 44 H 4.151764 2.309872 6.139981 3.358440 2.072980 45 H 3.489190 3.837084 6.765938 2.724385 2.041279 46 H 4.206828 4.649767 5.473891 2.615517 5.169268 47 H 3.464308 4.389197 6.571547 3.936616 5.953736 48 H 4.608593 3.471785 4.877947 3.352112 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416299 0.000000 9 N 9.162931 11.241682 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927939 0.000000 11 C 2.201903 1.320524 5.654943 11.322652 2.084633 12 C 2.428929 3.599160 3.369684 10.039900 3.467600 13 C 3.296755 4.404943 2.968397 10.008629 4.285967 14 C 4.602918 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920461 3.169829 10.357017 6.772326 16 C 4.697795 6.419057 1.303868 8.888698 5.968819 17 C 6.008217 8.025153 2.305287 7.756521 7.324420 18 C 5.221105 7.349926 1.377438 6.859215 6.524976 19 C 8.228259 10.366253 6.483145 1.162239 9.078703 20 C 5.608517 7.846398 2.461030 5.390397 6.827366 21 C 6.522722 8.777580 3.730523 4.829850 7.698359 22 C 7.247475 9.497759 4.874884 3.508083 8.313607 23 C 7.172033 9.376977 5.086127 2.591339 8.142563 24 C 6.347808 8.507702 4.248052 3.509883 7.318977 25 C 5.513732 7.703443 2.867343 4.832066 6.620239 26 C 4.032514 4.368330 4.425231 11.345274 4.659872 27 C 4.408327 4.469462 5.183497 11.515521 4.782687 28 C 5.496009 5.049862 6.532816 12.830093 5.634735 29 C 6.187657 5.515365 7.205975 13.918376 6.311905 30 C 5.926698 5.429378 6.685877 13.787725 6.218835 31 C 4.917770 4.876471 5.360281 12.567062 5.442897 32 H 2.099795 2.149816 6.334945 9.624537 1.081753 33 H 3.230629 2.148021 6.151670 12.269047 3.144841 34 H 3.229004 5.002063 1.921694 8.162672 4.361391 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876779 8.915195 3.348994 7.712111 8.177479 37 H 6.891928 9.104649 4.071564 5.633663 8.093794 38 H 8.079664 10.312188 5.833895 3.489092 9.114782 39 H 6.608018 8.650412 4.888183 3.492866 7.456585 40 H 5.101135 7.181688 2.519357 5.646940 6.183457 41 H 4.195562 4.527650 4.927262 10.708769 4.579666 42 H 7.135894 6.242023 8.279488 14.920584 7.138380 43 H 6.722909 6.104806 7.446188 14.699342 6.989615 44 H 3.256577 3.959817 4.084378 10.971970 4.115712 45 H 2.511938 4.184314 2.758649 9.215206 3.742742 46 H 5.628504 6.944569 2.986743 9.629664 6.651281 47 H 6.629794 7.911761 3.467923 10.535654 7.733246 48 H 6.080009 6.931682 4.176794 11.319270 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204300 4.782149 4.813013 3.912257 4.670205 18 C 6.661859 4.379518 4.266505 3.668016 4.343730 19 C 10.360922 8.962783 8.925029 8.915562 9.256356 20 C 7.374859 5.359816 5.279500 4.930516 5.474341 21 C 8.368716 6.405244 6.525913 6.142992 6.763848 22 C 9.246634 7.484592 7.592202 7.340617 7.878811 23 C 9.242907 7.673297 7.625207 7.538688 7.927445 24 C 8.352198 6.826719 6.592814 6.594154 6.866881 25 C 7.375566 5.627591 5.337024 5.232403 5.557434 26 C 3.298170 2.514032 1.523566 2.534569 2.995633 27 C 3.710401 3.580682 2.532167 3.620004 3.662516 28 C 4.375667 4.720967 3.806714 4.767384 4.656429 29 C 4.688529 5.079993 4.350247 5.121795 5.096047 30 C 4.363247 4.392021 3.848214 4.420222 4.637412 31 C 3.672803 3.108368 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212206 6.623386 7.622728 33 H 1.081194 2.858399 3.576238 4.862507 5.899885 34 H 4.366788 2.653892 1.922023 2.480059 3.073657 35 H 4.908386 2.738590 2.167764 1.093678 2.154428 36 H 8.123980 5.740237 5.872314 4.948580 5.669755 37 H 8.615856 6.560149 6.818603 6.309543 7.041517 38 H 10.087203 8.347737 8.555181 8.272377 8.857751 39 H 8.597756 7.282574 6.933647 7.070189 7.209460 40 H 6.820397 5.136512 4.617565 4.606841 4.785552 41 H 3.993799 3.820293 2.723205 3.860304 3.814277 42 H 5.520905 6.127852 5.434079 6.172877 6.060658 43 H 5.014868 5.072943 4.697424 5.095098 5.350759 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055756 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290041 6.760420 27 C 4.869611 7.232941 6.550392 10.525408 7.367876 28 C 6.123986 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983443 8.548521 12.909427 9.544151 30 C 5.868156 8.211952 7.959615 12.727802 9.090934 31 C 4.526454 6.850058 6.606924 11.486448 7.762235 32 H 6.751978 7.919934 7.032501 8.868950 7.123447 33 H 5.723517 7.622179 7.212802 11.277783 8.073477 34 H 2.436186 4.184681 3.169492 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826328 2.738690 2.728249 4.582034 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761656 6.903004 42 H 7.638113 10.050432 9.625273 13.927484 10.614802 43 H 6.513101 8.771915 8.660999 13.621289 9.867021 44 H 3.381926 5.137863 5.005711 9.878820 6.125892 45 H 2.550381 3.917346 3.530028 8.124266 4.475605 46 H 2.764064 4.794659 4.184802 8.566128 5.079882 47 H 2.689894 4.481080 4.392496 9.426414 5.577319 48 H 3.434239 5.704172 5.400074 10.234686 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033769 9.075254 9.029447 7.920559 6.709407 27 C 8.700368 9.608568 9.363335 8.141110 7.055686 28 C 10.083181 10.991809 10.722637 9.478816 8.417626 29 C 10.843155 11.851447 11.708759 10.519760 9.377263 30 C 10.324441 11.432516 11.452549 10.358164 9.126906 31 C 8.970359 10.102089 10.183127 9.140833 7.877983 32 H 7.901983 8.349397 8.074895 7.306876 6.800035 33 H 9.095418 10.057620 10.110035 9.201432 8.145129 34 H 5.110571 6.003477 5.847815 4.729493 3.537611 35 H 6.800731 8.070150 8.398354 7.541225 6.166402 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253182 9.046731 8.670194 7.395974 6.411856 42 H 11.920644 12.917982 12.746563 11.537081 10.416435 43 H 11.053941 12.214232 12.317441 11.269095 10.005229 44 H 7.092562 8.250078 8.560368 7.781446 6.545147 45 H 5.418963 6.519370 6.815957 6.094622 4.903529 46 H 6.435293 7.421500 7.300187 6.144107 4.914719 47 H 6.773068 7.928174 8.083025 7.119449 5.808724 48 H 7.826872 8.928791 8.928322 7.816192 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723562 2.395385 1.384899 32 H 5.632355 5.619135 6.445080 7.211820 7.222882 33 H 3.133955 3.638452 4.047247 4.051565 3.593593 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760413 4.038208 4.995286 5.051054 4.097994 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337181 9.144807 10.514347 11.160466 10.517357 38 H 10.054495 10.633245 12.018594 12.848763 12.383751 39 H 8.143533 8.179326 9.463126 10.596754 10.577016 40 H 5.888146 6.118073 7.457759 8.466643 8.308294 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921158 4.976792 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321165 3.652281 4.735101 5.441109 5.223925 47 H 4.005067 4.724222 5.637666 5.959449 5.405799 48 H 2.663180 3.187432 3.925587 4.235474 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483078 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432177 4.992600 4.943484 0.000000 35 H 2.826886 7.117659 4.779483 3.483023 0.000000 36 H 7.847483 8.722830 8.547660 5.226739 5.203741 37 H 9.140216 8.363585 9.278200 5.640290 6.814236 38 H 11.037444 9.107724 10.902325 7.027929 8.939598 39 H 9.436740 7.355992 9.471102 5.015989 8.079455 40 H 7.118484 6.432105 7.550312 2.749112 5.623592 41 H 3.368667 5.273169 4.193617 3.168536 4.519165 42 H 3.389583 7.994751 4.818585 6.929466 6.058259 43 H 2.135477 8.013870 4.107965 6.553553 4.569802 44 H 2.800644 5.152355 2.688982 3.638212 2.564082 45 H 4.101926 4.590908 3.792124 2.551069 3.022427 46 H 4.247332 7.394409 6.229633 2.649471 3.061933 47 H 4.426932 8.580166 6.823556 3.884174 2.514479 48 H 3.065672 7.872797 5.720526 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306862 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761545 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808567 10.093134 7.332187 5.429192 42 H 11.086560 12.243680 13.920546 11.572748 9.485729 43 H 9.717749 11.163455 13.134130 11.540356 9.228546 44 H 6.028960 7.106445 9.059742 8.294969 6.099191 45 H 4.822903 5.523246 7.340161 6.664981 4.587925 46 H 5.806161 6.871095 8.446843 6.371394 4.035793 47 H 5.371786 6.958770 8.857350 7.538847 5.152522 48 H 6.700825 8.106803 9.918429 8.081794 5.696709 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976518 4.522263 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491173 6.396891 6.059441 4.762528 4.399948 47 H 4.892508 6.874093 5.986095 4.910842 4.820451 48 H 3.549987 5.132955 4.547082 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918784820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000013 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2858 2397. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000195 -0.000000279 -0.000000413 2 9 0.000000045 0.000000460 0.000000253 3 9 0.000000401 0.000001056 0.000000306 4 8 0.000000060 0.000000257 0.000000022 5 7 0.000000128 0.000000028 0.000000765 6 7 -0.000000240 0.000000056 0.000000366 7 7 0.000000151 0.000000357 0.000000835 8 7 -0.000000335 -0.000000126 -0.000000282 9 7 -0.000000375 -0.000001095 -0.000000525 10 6 -0.000000196 -0.000000072 0.000000971 11 6 -0.000000211 0.000000099 0.000000731 12 6 0.000000018 0.000000109 0.000000349 13 6 0.000000027 0.000000254 0.000000042 14 6 0.000000023 0.000000105 -0.000000115 15 6 0.000000197 0.000000332 -0.000000389 16 6 0.000000315 -0.000000188 -0.000000105 17 6 -0.000000111 -0.000000564 -0.000000312 18 6 0.000000081 -0.000000443 -0.000000604 19 6 -0.000000227 -0.000001042 -0.000000404 20 6 -0.000000177 -0.000000624 -0.000000344 21 6 -0.000000276 -0.000000850 -0.000000528 22 6 -0.000000521 -0.000000918 -0.000000429 23 6 -0.000000282 -0.000000860 -0.000000445 24 6 -0.000000165 -0.000000552 -0.000000607 25 6 -0.000000258 -0.000000390 -0.000000402 26 6 0.000000199 0.000000467 0.000000207 27 6 0.000000192 0.000000680 0.000000230 28 6 0.000000313 0.000000915 0.000000289 29 6 0.000000360 0.000000975 0.000000376 30 6 0.000000249 0.000000831 0.000000366 31 6 0.000000375 0.000000515 0.000000160 32 1 -0.000000119 0.000000011 0.000000874 33 1 0.000000043 0.000000395 0.000000744 34 1 0.000000019 0.000000008 -0.000000015 35 1 0.000000112 0.000000144 -0.000000101 36 1 -0.000000270 -0.000000733 -0.000000471 37 1 -0.000000330 -0.000000989 -0.000000416 38 1 -0.000000412 -0.000001217 -0.000000464 39 1 -0.000000098 -0.000000490 -0.000000414 40 1 -0.000000029 -0.000000260 -0.000000317 41 1 0.000000232 0.000000600 0.000000150 42 1 0.000000424 0.000001174 0.000000429 43 1 0.000000307 0.000000870 0.000000387 44 1 -0.000000007 0.000000058 0.000000403 45 1 -0.000000082 -0.000000120 0.000000188 46 1 0.000000181 0.000000311 -0.000000442 47 1 0.000000203 0.000000254 -0.000000574 48 1 0.000000259 0.000000493 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001217 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 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= 2.09D-11 DEPred=-2.23D-12 R=-9.37D+00 Trust test=-9.37D+00 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-3.95125972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958422D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 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 0.000103 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.070518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974694 6.690765 2 9 0 -2.005714 10.809889 2.800680 3 9 0 2.376881 9.376339 -0.045204 4 8 0 1.082201 8.429159 4.468248 5 7 0 1.113726 11.197464 5.094418 6 7 0 2.110723 10.925706 5.960582 7 7 0 2.709683 12.600557 4.564305 8 7 0 -0.487485 7.381431 6.489832 9 7 0 3.762028 4.214165 11.976205 10 6 0 3.041271 11.791810 5.602535 11 6 0 1.488471 12.192829 4.270736 12 6 0 -0.111226 10.433398 5.111894 13 6 0 -0.056029 9.193831 4.178893 14 6 0 -1.351089 8.339122 4.375557 15 6 0 -1.359642 7.114142 3.454092 16 6 0 -1.472873 7.892056 5.805474 17 6 0 -2.183145 7.278344 8.048183 18 6 0 -0.863338 7.033941 7.768629 19 6 0 2.979140 4.695370 11.264638 20 6 0 0.124100 6.441116 8.680366 21 6 0 -0.114194 6.366082 10.060062 22 6 0 0.815950 5.792523 10.910346 23 6 0 2.015211 5.286091 10.390442 24 6 0 2.268743 5.363332 9.014989 25 6 0 1.329050 5.936224 8.173049 26 6 0 0.063082 9.648904 2.729764 27 6 0 1.179769 9.297353 1.971190 28 6 0 1.290967 9.730388 0.659123 29 6 0 0.322972 10.513899 0.051130 30 6 0 -0.795761 10.871922 0.795765 31 6 0 -0.904815 10.438425 2.106540 32 1 0 3.992239 11.844985 6.115391 33 1 0 0.847763 12.585371 3.493315 34 1 0 0.913495 7.994718 5.326204 35 1 0 -2.211902 8.970717 4.138450 36 1 0 -2.733200 7.070678 8.954777 37 1 0 -1.027606 6.774965 10.479587 38 1 0 0.624858 5.741229 11.976798 39 1 0 3.197457 4.972070 8.613623 40 1 0 1.520229 5.990351 7.107177 41 1 0 1.956270 8.687225 2.415419 42 1 0 0.444783 10.833866 -0.977529 43 1 0 -1.585663 11.482750 0.372731 44 1 0 -0.939444 11.086316 4.830997 45 1 0 -0.257532 10.108595 6.143624 46 1 0 -0.475119 6.499512 3.636289 47 1 0 -2.250847 6.507582 3.634412 48 1 0 -1.360424 7.421574 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907973 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240740 4.790052 0.000000 5 N 5.436663 3.891317 5.597122 2.838414 0.000000 6 N 5.915073 5.190708 6.208128 3.085072 1.348368 7 N 7.622598 5.343392 5.635062 4.478670 2.190152 8 N 2.553890 5.260151 7.408843 2.765584 4.367284 9 N 9.343901 12.687028 13.156023 9.017598 10.155736 10 C 7.197942 5.855478 6.178420 4.053638 2.080111 11 C 6.593035 4.035210 5.229650 3.790683 1.345227 12 C 4.083234 3.012066 5.822690 2.419818 1.443817 13 C 4.030935 2.883121 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875092 2.436718 3.842160 15 C 3.713294 3.808267 5.596804 2.953028 5.047943 16 C 1.735557 4.222139 7.159200 2.933437 4.256973 17 C 1.713547 6.327683 9.523567 4.980240 5.912156 18 C 2.541054 6.343762 8.777348 4.077288 5.328707 19 C 8.184604 11.570423 12.255069 7.983138 9.155797 20 C 3.980310 7.628433 9.477665 4.755230 6.038314 21 C 4.696554 8.719168 10.834367 6.079148 7.036168 22 C 6.070421 9.944969 11.632038 6.965871 7.945255 23 C 6.760363 10.211987 11.214439 6.769179 7.987796 24 C 6.292556 9.303418 9.909744 5.610707 7.123345 25 C 4.977692 7.983458 8.970620 4.472272 6.099589 26 C 5.258511 2.373359 3.623314 2.355569 3.015540 27 C 6.417900 3.622585 2.346308 2.645482 3.656410 28 C 7.587000 4.076726 1.341878 4.030659 4.674994 29 C 7.831498 3.615303 2.349865 4.943024 5.150466 30 C 6.916899 2.342547 3.606890 4.793846 4.714927 31 C 5.596672 1.353438 4.065411 3.682803 3.684842 32 H 7.980648 6.930669 6.830559 4.780091 3.122100 33 H 6.782831 3.431387 5.015696 4.275459 2.135545 34 H 4.110053 4.777577 5.736061 0.976366 3.217360 35 H 2.840965 2.283570 6.222895 3.354573 4.114860 36 H 2.448668 7.237668 10.603239 6.044146 6.836050 37 H 4.420602 8.729428 11.363490 6.582085 7.289983 38 H 6.768007 10.807977 12.681173 7.988270 8.796400 39 H 7.118213 9.743892 9.749165 5.797406 7.448643 40 H 4.920742 7.362481 7.959605 3.619890 5.597363 41 H 6.556613 4.511258 2.589683 2.246041 3.766725 42 H 8.865276 4.503374 2.593572 5.987102 6.119495 43 H 7.356772 2.554236 4.507039 5.763260 5.446321 44 H 4.151773 2.309876 6.139981 3.358439 2.072981 45 H 3.489193 3.837085 6.765938 2.724384 2.041278 46 H 4.206826 4.649764 5.473886 2.615518 5.169267 47 H 3.464304 4.389197 6.571546 3.936617 5.953736 48 H 4.608590 3.471781 4.877948 3.352115 5.254444 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426362 6.416293 0.000000 9 N 9.162931 11.241675 7.628252 0.000000 10 C 1.320702 1.357182 5.717592 9.927933 0.000000 11 C 2.201903 1.320524 5.654939 11.322649 2.084633 12 C 2.428929 3.599160 3.369687 10.039906 3.467599 13 C 3.296760 4.404939 2.968398 10.008631 4.285968 14 C 4.602919 5.889424 2.476518 10.046347 5.720083 15 C 5.731836 6.920457 3.169829 10.357016 6.772327 16 C 4.697792 6.419054 1.303868 8.888699 5.968816 17 C 6.008214 8.025155 2.305286 7.756522 7.324417 18 C 5.221102 7.349924 1.377438 6.859216 6.524972 19 C 8.228259 10.366246 6.483146 1.162239 9.078697 20 C 5.608515 7.846395 2.461030 5.390397 6.827361 21 C 6.522742 8.777602 3.730525 4.829850 7.698378 22 C 7.247493 9.497777 4.874886 3.508083 8.313624 23 C 7.172032 9.376971 5.086128 2.591339 8.142557 24 C 6.347785 8.507669 4.248050 3.509884 7.318946 25 C 5.513706 7.703410 2.867340 4.832067 6.620207 26 C 4.032524 4.368329 4.425231 11.345275 4.659879 27 C 4.408339 4.469456 5.183495 11.515519 4.782695 28 C 5.496022 5.049859 6.532814 12.830090 5.634745 29 C 6.187670 5.515368 7.205975 13.918375 6.311917 30 C 5.926709 5.429384 6.685878 13.787727 6.218846 31 C 4.917779 4.876476 5.360282 12.567065 5.442906 32 H 2.099795 2.149816 6.334939 9.624528 1.081753 33 H 3.230629 2.148021 6.151666 12.269045 3.144841 34 H 3.229007 5.002053 1.921691 8.162673 4.361388 35 H 5.082050 6.130178 3.320910 10.942716 6.139864 36 H 6.876776 8.915200 3.348994 7.712113 8.177477 37 H 6.891964 9.104692 4.071569 5.633663 8.093833 38 H 8.079694 10.312222 5.833898 3.489092 9.114813 39 H 6.607980 8.650360 4.888180 3.492867 7.456534 40 H 5.101087 7.181630 2.519352 5.646940 6.183400 41 H 4.195573 4.527639 4.927259 10.708765 4.579671 42 H 7.135907 6.242026 8.279487 14.920582 7.138393 43 H 6.722920 6.104816 7.446189 14.699345 6.989627 44 H 3.256575 3.959821 4.084382 10.971978 4.115712 45 H 2.511933 4.184314 2.758652 9.215214 3.742738 46 H 5.628508 6.944561 2.986744 9.629663 6.651281 47 H 6.629796 7.911758 3.467922 10.535651 7.733246 48 H 6.080016 6.931680 4.176794 11.319270 6.978186 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374597 1.552438 0.000000 14 C 4.788020 2.542724 1.564091 0.000000 15 C 5.879771 3.914628 2.559267 1.532888 0.000000 16 C 5.442575 2.965394 2.519490 1.503118 2.479308 17 C 7.204306 4.782155 4.813015 3.912256 4.670202 18 C 6.661860 4.379523 4.266506 3.668016 4.343728 19 C 10.360919 8.962789 8.925031 8.915562 9.256355 20 C 7.374859 5.359822 5.279502 4.930516 5.474339 21 C 8.368740 6.405266 6.525925 6.142995 6.763842 22 C 9.246654 7.484612 7.592213 7.340619 7.878806 23 C 9.242905 7.673303 7.625209 7.538688 7.927443 24 C 8.352172 6.826710 6.592807 6.594152 6.866883 25 C 7.375539 5.627578 5.337015 5.232400 5.557437 26 C 3.298164 2.514033 1.523566 2.534569 2.995632 27 C 3.710389 3.580682 2.532167 3.620004 3.662516 28 C 4.375657 4.720968 3.806714 4.767385 4.656428 29 C 4.688525 5.079994 4.350247 5.121796 5.096046 30 C 4.363249 4.392023 3.848214 4.420223 4.637410 31 C 3.672805 3.108370 2.562050 3.123246 3.615746 32 H 3.129314 4.453987 5.212209 6.623386 7.622730 33 H 1.081194 2.858399 3.576228 4.862503 5.899875 34 H 4.366778 2.653892 1.922023 2.480057 3.073657 35 H 4.908387 2.738589 2.167764 1.093678 2.154428 36 H 8.123988 5.740243 5.872316 4.948580 5.669752 37 H 8.615900 6.560184 6.818623 6.309550 7.041510 38 H 10.087238 8.347765 8.555197 8.272381 8.857745 39 H 8.597713 7.282554 6.933633 7.070185 7.209465 40 H 6.820347 5.136483 4.617544 4.606836 4.785560 41 H 3.993783 3.820293 2.723204 3.860303 3.814277 42 H 5.520901 6.127854 5.434079 6.172878 6.060656 43 H 5.014873 5.072945 4.697425 5.095099 5.350758 44 H 2.726359 1.091399 2.187958 2.814951 4.224996 45 H 3.301555 1.091498 2.176594 2.730011 4.173125 46 H 6.055746 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735741 6.608065 5.696984 0.000000 20 C 3.594517 2.534558 1.468925 4.228161 0.000000 21 C 4.719758 3.026621 2.501583 3.716315 1.402132 22 C 5.975488 4.403886 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451889 2.423444 25 C 4.157097 3.761966 2.484975 3.717586 1.401496 26 C 3.860786 6.241047 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550391 10.525406 7.367874 28 C 6.123986 8.525267 7.902970 11.860788 8.747641 29 C 6.573553 8.983445 8.548522 12.909425 9.544151 30 C 5.868158 8.211955 7.959617 12.727803 9.090936 31 C 4.526456 6.850062 6.606927 11.486451 7.762237 32 H 6.751973 7.919928 7.032494 8.868941 7.123440 33 H 5.723517 7.622189 7.212805 11.277781 8.073479 34 H 2.436183 4.184679 3.169490 7.100534 3.779845 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214652 6.603664 2.938676 37 H 4.826332 2.738684 2.728250 4.582033 2.162193 38 H 6.863801 5.067703 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777508 4.032294 2.684770 4.592372 2.151113 41 H 4.887105 7.130760 6.272193 9.761652 6.903001 42 H 7.638114 10.050433 9.625273 13.927482 10.614802 43 H 6.513103 8.771920 8.661002 13.621292 9.867024 44 H 3.381930 5.137872 5.005719 9.878828 6.125900 45 H 2.550381 3.917353 3.530034 8.124274 4.475612 46 H 2.764065 4.794657 4.184801 8.566128 5.079880 47 H 2.689893 4.481074 4.392492 9.426411 5.577315 48 H 3.434239 5.704169 5.400072 10.234686 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401785 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410462 1.385674 0.000000 26 C 8.033780 9.075263 9.029448 7.920550 6.709398 27 C 8.700376 9.608574 9.363333 8.141099 7.055673 28 C 10.083188 10.991814 10.722634 9.478804 8.417613 29 C 10.843164 11.851454 11.708758 10.519749 9.377252 30 C 10.324453 11.432526 11.452550 10.358156 9.126897 31 C 8.970371 10.102100 10.183130 9.140826 7.877975 32 H 7.902000 8.349412 8.074886 7.306841 6.799999 33 H 9.095443 10.057641 10.110034 9.201408 8.145104 34 H 5.110578 6.003484 5.847816 4.729484 3.537599 35 H 6.800735 8.070154 8.398355 7.541223 6.166399 36 H 2.928703 4.249047 5.271935 5.285649 4.289518 37 H 1.085130 2.132942 3.388721 3.873457 3.402562 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084233 41 H 8.253187 9.046735 8.670190 7.395960 6.411842 42 H 11.920652 12.917990 12.746561 11.537070 10.416424 43 H 11.053953 12.214244 12.317444 11.269088 10.005222 44 H 7.092585 8.250099 8.560376 7.781439 6.545138 45 H 5.418988 6.519392 6.815964 6.094614 4.903518 46 H 6.435287 7.421495 7.300186 6.144110 4.914723 47 H 6.773055 7.928163 8.083022 7.119453 5.808729 48 H 7.826868 8.928788 8.928321 7.816194 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723562 2.395385 1.384899 32 H 5.632364 5.619147 6.445096 7.211836 7.222896 33 H 3.133940 3.638427 4.047222 4.051548 3.593586 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760414 4.038210 4.995288 5.051057 4.097997 36 H 7.295014 8.309025 9.596138 10.023517 9.207204 37 H 8.337199 9.144822 10.514363 11.160484 10.517378 38 H 10.054509 10.633256 12.018605 12.848777 12.383767 39 H 8.143518 8.179307 9.463106 10.596736 10.577001 40 H 5.888126 6.118050 7.457736 8.466622 8.308276 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043477 45 H 3.459559 4.486998 5.711448 6.133493 5.428808 46 H 3.321162 3.652277 4.735096 5.441104 5.223921 47 H 4.005067 4.724221 5.637666 5.959449 5.405799 48 H 2.663180 3.187433 3.925587 4.235472 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483089 0.000000 33 H 3.099041 4.160671 0.000000 34 H 4.432177 4.992599 4.943471 0.000000 35 H 2.826888 7.117659 4.779485 3.483022 0.000000 36 H 7.847487 8.722824 8.547673 5.226737 5.203740 37 H 9.140237 8.363621 9.278245 5.640304 6.814243 38 H 11.037461 9.107754 10.902360 7.027939 8.939603 39 H 9.436726 7.355937 9.471060 5.015975 8.079450 40 H 7.118466 6.432045 7.550265 2.749086 5.623586 41 H 3.368667 5.273179 4.193589 3.168535 4.519166 42 H 3.389583 7.994768 4.818569 6.929466 6.058261 43 H 2.135477 8.013885 4.107965 6.553553 4.569805 44 H 2.800647 5.152354 2.688991 3.638213 2.564084 45 H 4.101927 4.590904 3.792128 2.551069 3.022425 46 H 4.247329 7.394411 6.229618 2.649471 3.061933 47 H 4.426932 8.580167 6.823549 3.884172 2.514480 48 H 3.065669 7.872804 5.720515 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306847 0.000000 38 H 4.709204 2.457821 0.000000 39 H 6.300257 4.958166 4.303582 0.000000 40 H 4.761554 4.298864 4.957516 2.473736 0.000000 41 H 8.207775 8.808579 10.093143 7.332166 5.429167 42 H 11.086562 12.243697 13.920559 11.572729 9.485709 43 H 9.717754 11.163477 13.134148 11.540342 9.228530 44 H 6.028970 7.106483 9.059772 8.294952 6.099167 45 H 4.822910 5.523286 7.340192 6.664963 4.587897 46 H 5.806158 6.871087 8.446835 6.371401 4.035804 47 H 5.371780 6.958752 8.857334 7.538856 5.152537 48 H 6.700822 8.106798 9.918424 8.081798 5.696715 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469431 5.976519 4.522266 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491170 6.396886 6.059437 4.762530 4.399948 47 H 4.892508 6.874093 5.986095 4.910845 4.820451 48 H 3.549990 5.132954 4.547079 4.414829 4.733942 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918487189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000022 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3055. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3612 3365. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 1332 708. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000075 -0.000000327 -0.000000300 2 9 0.000000273 0.000000351 0.000000226 3 9 0.000000403 0.000001058 0.000000307 4 8 0.000000077 0.000000084 0.000000115 5 7 -0.000000152 0.000000141 0.000000301 6 7 -0.000000022 -0.000000096 0.000000783 7 7 -0.000000310 0.000000138 0.000000966 8 7 0.000000211 -0.000000334 -0.000000126 9 7 -0.000000396 -0.000001066 -0.000000548 10 6 0.000000031 0.000000087 0.000000657 11 6 0.000000131 0.000000400 0.000000794 12 6 -0.000000034 0.000000008 0.000000265 13 6 0.000000193 0.000000164 0.000000178 14 6 0.000000128 0.000000239 -0.000000232 15 6 0.000000189 0.000000314 -0.000000389 16 6 -0.000000240 -0.000000035 -0.000000462 17 6 -0.000000172 -0.000000527 -0.000000532 18 6 -0.000000304 -0.000000469 -0.000000137 19 6 -0.000000391 -0.000000969 -0.000000545 20 6 -0.000000248 -0.000000547 -0.000000455 21 6 -0.000000290 -0.000000853 -0.000000336 22 6 -0.000000129 -0.000001064 -0.000000497 23 6 -0.000000347 -0.000000795 -0.000000556 24 6 -0.000000215 -0.000000618 -0.000000253 25 6 0.000000039 -0.000000586 -0.000000332 26 6 0.000000140 0.000000544 0.000000151 27 6 0.000000316 0.000000622 0.000000185 28 6 0.000000390 0.000000855 0.000000324 29 6 0.000000347 0.000001017 0.000000300 30 6 0.000000282 0.000000819 0.000000347 31 6 -0.000000031 0.000000652 0.000000394 32 1 -0.000000156 -0.000000033 0.000000895 33 1 0.000000061 0.000000338 0.000000830 34 1 0.000000047 0.000000120 -0.000000169 35 1 0.000000047 0.000000205 -0.000000137 36 1 -0.000000174 -0.000000724 -0.000000518 37 1 -0.000000355 -0.000000910 -0.000000417 38 1 -0.000000423 -0.000001157 -0.000000502 39 1 -0.000000184 -0.000000485 -0.000000421 40 1 -0.000000069 -0.000000254 -0.000000449 41 1 0.000000216 0.000000609 0.000000144 42 1 0.000000432 0.000001178 0.000000412 43 1 0.000000298 0.000000873 0.000000405 44 1 -0.000000054 0.000000095 0.000000297 45 1 -0.000000159 -0.000000161 0.000000333 46 1 0.000000227 0.000000301 -0.000000412 47 1 0.000000180 0.000000267 -0.000000545 48 1 0.000000269 0.000000528 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001178 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000055 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -2.86D-11 DEPred=-1.07D-11 R= 2.68D+00 Trust test= 2.68D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.14427800D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958412D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 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D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 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 0.000013 0.000004 NO Predicted change in Energy=-6.992659D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974691 6.690760 2 9 0 -2.005712 10.809887 2.800686 3 9 0 2.376882 9.376347 -0.045206 4 8 0 1.082204 8.429155 4.468246 5 7 0 1.113724 11.197464 5.094418 6 7 0 2.110729 10.925702 5.960572 7 7 0 2.709670 12.600570 4.564308 8 7 0 -0.487484 7.381426 6.489830 9 7 0 3.762024 4.214166 11.976209 10 6 0 3.041270 11.791814 5.602526 11 6 0 1.488457 12.192840 4.270745 12 6 0 -0.111224 10.433393 5.111896 13 6 0 -0.056026 9.193827 4.178893 14 6 0 -1.351085 8.339118 4.375554 15 6 0 -1.359636 7.114138 3.454089 16 6 0 -1.472871 7.892050 5.805471 17 6 0 -2.183145 7.278342 8.048180 18 6 0 -0.863338 7.033938 7.768628 19 6 0 2.979136 4.695370 11.264642 20 6 0 0.124099 6.441114 8.680366 21 6 0 -0.114186 6.366102 10.060064 22 6 0 0.815957 5.792544 10.910350 23 6 0 2.015208 5.286091 10.390445 24 6 0 2.268731 5.363310 9.014989 25 6 0 1.329039 5.936201 8.173047 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179772 9.297356 1.971189 28 6 0 1.290968 9.730394 0.659123 29 6 0 0.322972 10.513905 0.051133 30 6 0 -0.795760 10.871926 0.795769 31 6 0 -0.904814 10.438426 2.106544 32 1 0 3.992242 11.844988 6.115376 33 1 0 0.847742 12.585387 3.493332 34 1 0 0.913500 7.994714 5.326202 35 1 0 -2.211898 8.970712 4.138445 36 1 0 -2.733201 7.070676 8.954774 37 1 0 -1.027590 6.775003 10.479590 38 1 0 0.624872 5.741267 11.976804 39 1 0 3.197438 4.972031 8.613622 40 1 0 1.520212 5.990313 7.107173 41 1 0 1.956274 8.687227 2.415416 42 1 0 0.444782 10.833875 -0.977525 43 1 0 -1.585664 11.482755 0.372738 44 1 0 -0.939445 11.086308 4.830999 45 1 0 -0.257529 10.108588 6.143625 46 1 0 -0.475113 6.499508 3.636288 47 1 0 -2.250842 6.507577 3.634406 48 1 0 -1.360414 7.421571 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436661 3.891311 5.597121 2.838418 0.000000 6 N 5.915078 5.190702 6.208116 3.085068 1.348369 7 N 7.622596 5.343383 5.635067 4.478680 2.190152 8 N 2.553890 5.260147 7.408846 2.765586 4.367286 9 N 9.343900 12.687023 13.156031 9.017599 10.155737 10 C 7.197945 5.855469 6.178412 4.053641 2.080111 11 C 6.593030 4.035202 5.229661 3.790695 1.345227 12 C 4.083231 3.012063 5.822690 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875092 2.436718 3.842160 15 C 3.713295 3.808269 5.596804 2.953026 5.047944 16 C 1.735558 4.222135 7.159201 2.933439 4.256974 17 C 1.713547 6.327676 9.523569 4.980242 5.912155 18 C 2.541054 6.343757 8.777352 4.077289 5.328707 19 C 8.184603 11.570418 12.255077 7.983139 9.155799 20 C 3.980310 7.628428 9.477670 4.755232 6.038315 21 C 4.696555 8.719155 10.834366 6.079143 7.036154 22 C 6.070422 9.944958 11.632039 6.965867 7.945243 23 C 6.760362 10.211981 11.214447 6.769180 7.987797 24 C 6.292555 9.303420 9.909757 5.610715 7.123361 25 C 4.977691 7.983461 8.970633 4.472282 6.099607 26 C 5.258509 2.373359 3.623314 2.355569 3.015538 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030660 4.674992 29 C 7.831495 3.615303 2.349865 4.943025 5.150462 30 C 6.916895 2.342547 3.606890 4.793846 4.714922 31 C 5.596668 1.353438 4.065411 3.682804 3.684837 32 H 7.980654 6.930661 6.830545 4.780091 3.122100 33 H 6.782821 3.431379 5.015721 4.275475 2.135545 34 H 4.110055 4.777576 5.736063 0.976365 3.217363 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237661 10.603240 6.044148 6.836049 37 H 4.420604 8.729409 11.363484 6.582075 7.289957 38 H 6.768008 10.807961 12.681170 7.988263 8.796380 39 H 7.118212 9.743899 9.749185 5.797419 7.448670 40 H 4.920739 7.362490 7.959625 3.619909 5.597396 41 H 6.556614 4.511258 2.589683 2.246043 3.766727 42 H 8.865272 4.503374 2.593573 5.987103 6.119491 43 H 7.356765 2.554236 4.507039 5.763260 5.446315 44 H 4.151765 2.309871 6.139981 3.358440 2.072981 45 H 3.489192 3.837083 6.765939 2.724385 2.041280 46 H 4.206827 4.649767 5.473890 2.615517 5.169268 47 H 3.464307 4.389197 6.571546 3.936616 5.953736 48 H 4.608592 3.471785 4.877946 3.352112 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416299 0.000000 9 N 9.162935 11.241686 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927943 0.000000 11 C 2.201903 1.320524 5.654944 11.322655 2.084633 12 C 2.428929 3.599160 3.369685 10.039902 3.467600 13 C 3.296756 4.404942 2.968398 10.008630 4.285967 14 C 4.602918 5.889426 2.476519 10.046346 5.720083 15 C 5.731833 6.920460 3.169829 10.357015 6.772326 16 C 4.697796 6.419057 1.303868 8.888699 5.968820 17 C 6.008219 8.025155 2.305287 7.756521 7.324423 18 C 5.221108 7.349928 1.377438 6.859215 6.524978 19 C 8.228263 10.366257 6.483145 1.162239 9.078707 20 C 5.608520 7.846401 2.461030 5.390397 6.827369 21 C 6.522732 8.777590 3.730523 4.829850 7.698370 22 C 7.247485 9.497769 4.874884 3.508083 8.313617 23 C 7.172037 9.376980 5.086127 2.591339 8.142567 24 C 6.347805 8.507698 4.248051 3.509883 7.318973 25 C 5.513728 7.703438 2.867342 4.832066 6.620235 26 C 4.032515 4.368329 4.425232 11.345275 4.659873 27 C 4.408329 4.469461 5.183498 11.515523 4.782688 28 C 5.496011 5.049861 6.532816 12.830094 5.634736 29 C 6.187659 5.515364 7.205976 13.918377 6.311906 30 C 5.926699 5.429377 6.685877 13.787726 6.218835 31 C 4.917771 4.876471 5.360281 12.567063 5.442897 32 H 2.099795 2.149816 6.334946 9.624542 1.081753 33 H 3.230629 2.148021 6.151670 12.269050 3.144841 34 H 3.229005 5.002062 1.921694 8.162673 4.361391 35 H 5.082051 6.130176 3.320910 10.942715 6.139864 36 H 6.876782 8.915198 3.348993 7.712112 8.177483 37 H 6.891942 9.104664 4.071566 5.633663 8.093810 38 H 8.079677 10.312203 5.833896 3.489092 9.114796 39 H 6.608011 8.650403 4.888182 3.492865 7.456576 40 H 5.101124 7.181676 2.519355 5.646940 6.183445 41 H 4.195564 4.527648 4.927263 10.708771 4.579667 42 H 7.135896 6.242023 8.279488 14.920586 7.138381 43 H 6.722910 6.104806 7.446188 14.699343 6.989615 44 H 3.256577 3.959817 4.084378 10.971973 4.115712 45 H 2.511938 4.184315 2.758650 9.215208 3.742742 46 H 5.628505 6.944568 2.986743 9.629663 6.651281 47 H 6.629794 7.911760 3.467923 10.535652 7.733246 48 H 6.080010 6.931681 4.176794 11.319269 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374603 1.552438 0.000000 14 C 4.788022 2.542723 1.564091 0.000000 15 C 5.879776 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204302 4.782151 4.813014 3.912257 4.670204 18 C 6.661861 4.379520 4.266505 3.668016 4.343730 19 C 10.360925 8.962785 8.925030 8.915562 9.256355 20 C 7.374861 5.359818 5.279501 4.930517 5.474340 21 C 8.368725 6.405251 6.525917 6.142993 6.763846 22 C 9.246642 7.484598 7.592206 7.340617 7.878809 23 C 9.242910 7.673299 7.625208 7.538688 7.927443 24 C 8.352195 6.826717 6.592813 6.594153 6.866881 25 C 7.375561 5.627588 5.337022 5.232402 5.557434 26 C 3.298169 2.514032 1.523566 2.534569 2.995633 27 C 3.710400 3.580682 2.532167 3.620004 3.662516 28 C 4.375666 4.720967 3.806714 4.767384 4.656428 29 C 4.688528 5.079993 4.350247 5.121795 5.096047 30 C 4.363246 4.392021 3.848213 4.420222 4.637411 31 C 3.672803 3.108367 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212206 6.623386 7.622728 33 H 1.081193 2.858399 3.576237 4.862505 5.899883 34 H 4.366787 2.653892 1.922023 2.480058 3.073656 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123983 5.740239 5.872315 4.948580 5.669754 37 H 8.615870 6.560159 6.818610 6.309546 7.041515 38 H 10.087216 8.347745 8.555186 8.272378 8.857749 39 H 8.597748 7.282569 6.933644 7.070188 7.209461 40 H 6.820387 5.136504 4.617559 4.606840 4.785554 41 H 3.993797 3.820294 2.723205 3.860303 3.814276 42 H 5.520904 6.127852 5.434079 6.172877 6.060657 43 H 5.014867 5.072942 4.697424 5.095097 5.350759 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301554 1.091499 2.176595 2.730012 4.173125 46 H 6.055755 4.217260 2.780181 2.167488 1.092404 47 H 6.834434 4.708818 3.511356 2.171037 1.093014 48 H 5.861768 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290043 6.760421 27 C 4.869611 7.232942 6.550393 10.525409 7.367877 28 C 6.123986 8.525267 7.902972 11.860793 8.747644 29 C 6.573552 8.983443 8.548522 12.909428 9.544152 30 C 5.868156 8.211951 7.959615 12.727803 9.090935 31 C 4.526453 6.850058 6.606924 11.486449 7.762235 32 H 6.751978 7.919937 7.032503 8.868955 7.123451 33 H 5.723516 7.622181 7.212803 11.277786 8.073479 34 H 2.436186 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826330 2.738689 2.728250 4.582034 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777509 4.032290 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761658 6.903006 42 H 7.638113 10.050431 9.625273 13.927485 10.614803 43 H 6.513100 8.771914 8.660999 13.621290 9.867021 44 H 3.381926 5.137865 5.005712 9.878822 6.125894 45 H 2.550381 3.917349 3.530030 8.124269 4.475607 46 H 2.764064 4.794658 4.184802 8.566127 5.079881 47 H 2.689893 4.481078 4.392494 9.426412 5.577318 48 H 3.434239 5.704171 5.400073 10.234685 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033773 9.075257 9.029449 7.920558 6.709406 27 C 8.700372 9.608572 9.363336 8.141109 7.055684 28 C 10.083185 10.991812 10.722638 9.478815 8.417625 29 C 10.843158 11.851450 11.708761 10.519759 9.377262 30 C 10.324444 11.432519 11.452550 10.358162 9.126904 31 C 8.970362 10.102092 10.183128 9.140831 7.877981 32 H 7.901994 8.349409 8.074900 7.306873 6.800031 33 H 9.095426 10.057627 10.110038 9.201429 8.145124 34 H 5.110574 6.003480 5.847817 4.729491 3.537609 35 H 6.800732 8.070152 8.398355 7.541224 6.166401 36 H 2.928707 4.249049 5.271934 5.285646 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253186 9.046735 8.670196 7.395973 6.411855 42 H 11.920647 12.917986 12.746564 11.537080 10.416434 43 H 11.053944 12.214235 12.317442 11.269093 10.005227 44 H 7.092568 8.250084 8.560370 7.781444 6.545144 45 H 5.418971 6.519377 6.815959 6.094619 4.903526 46 H 6.435291 7.421498 7.300186 6.144107 4.914719 47 H 6.773064 7.928170 8.083023 7.119449 5.808724 48 H 7.826870 8.928790 8.928321 7.816192 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632355 5.619137 6.445082 7.211821 7.222883 33 H 3.133952 3.638449 4.047243 4.051562 3.593591 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207200 37 H 8.337186 9.144813 10.514353 11.160472 10.517362 38 H 10.054500 10.633250 12.018599 12.848768 12.383755 39 H 8.143530 8.179323 9.463123 10.596751 10.577013 40 H 5.888141 6.118068 7.457755 8.466639 8.308290 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921158 4.976792 4.043474 45 H 3.459559 4.486998 5.711448 6.133492 5.428806 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005067 4.724221 5.637665 5.959449 5.405798 48 H 2.663180 3.187431 3.925586 4.235473 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483078 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432176 4.992601 4.943482 0.000000 35 H 2.826885 7.117659 4.779482 3.483023 0.000000 36 H 7.847483 8.722833 8.547663 5.226740 5.203740 37 H 9.140221 8.363601 9.278213 5.640296 6.814238 38 H 11.037449 9.107740 10.902337 7.027933 8.939600 39 H 9.436737 7.355983 9.471094 5.015986 8.079454 40 H 7.118479 6.432092 7.550302 2.749105 5.623590 41 H 3.368667 5.273170 4.193614 3.168537 4.519165 42 H 3.389583 7.994753 4.818583 6.929467 6.058257 43 H 2.135477 8.013871 4.107964 6.553552 4.569801 44 H 2.800644 5.152355 2.688983 3.638212 2.564082 45 H 4.101926 4.590908 3.792125 2.551069 3.022427 46 H 4.247332 7.394409 6.229631 2.649470 3.061933 47 H 4.426931 8.580166 6.823554 3.884173 2.514479 48 H 3.065672 7.872798 5.720524 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306859 0.000000 38 H 4.709209 2.457822 0.000000 39 H 6.300252 4.958166 4.303582 0.000000 40 H 4.761547 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808573 10.093139 7.332185 5.429188 42 H 11.086560 12.243685 13.920551 11.572745 9.485726 43 H 9.717748 11.163460 13.134135 11.540353 9.228542 44 H 6.028962 7.106455 9.059751 8.294964 6.099184 45 H 4.822906 5.523258 7.340170 6.664976 4.587916 46 H 5.806159 6.871093 8.446840 6.371395 4.035795 47 H 5.371784 6.958765 8.857345 7.538849 5.152525 48 H 6.700824 8.106801 9.918427 8.081794 5.696710 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976517 4.522262 0.000000 45 H 4.562974 7.192362 6.079096 1.773114 0.000000 46 H 3.491172 6.396891 6.059441 4.762528 4.399947 47 H 4.892507 6.874093 5.986095 4.910842 4.820451 48 H 3.549986 5.132954 4.547082 4.414827 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917933191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000014 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1110 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3130 1505. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000001 -0.000000369 -0.000000322 2 9 0.000000100 0.000000441 0.000000210 3 9 0.000000377 0.000001068 0.000000319 4 8 0.000000085 0.000000257 -0.000000045 5 7 -0.000000141 0.000000081 0.000000597 6 7 -0.000000044 -0.000000101 0.000000566 7 7 0.000000013 0.000000167 0.000000945 8 7 -0.000000018 -0.000000179 -0.000000376 9 7 -0.000000367 -0.000001101 -0.000000514 10 6 -0.000000159 0.000000166 0.000000785 11 6 0.000000067 0.000000256 0.000000741 12 6 -0.000000037 0.000000044 0.000000345 13 6 0.000000048 0.000000251 0.000000085 14 6 0.000000103 0.000000099 -0.000000144 15 6 0.000000178 0.000000303 -0.000000390 16 6 -0.000000052 -0.000000075 -0.000000218 17 6 -0.000000192 -0.000000508 -0.000000416 18 6 -0.000000198 -0.000000472 -0.000000322 19 6 -0.000000351 -0.000000964 -0.000000512 20 6 -0.000000158 -0.000000596 -0.000000388 21 6 -0.000000294 -0.000000858 -0.000000417 22 6 -0.000000360 -0.000000970 -0.000000468 23 6 -0.000000266 -0.000000871 -0.000000415 24 6 -0.000000164 -0.000000592 -0.000000427 25 6 -0.000000147 -0.000000439 -0.000000432 26 6 0.000000218 0.000000463 0.000000183 27 6 0.000000232 0.000000669 0.000000203 28 6 0.000000294 0.000000930 0.000000270 29 6 0.000000359 0.000000963 0.000000398 30 6 0.000000328 0.000000804 0.000000322 31 6 0.000000227 0.000000593 0.000000212 32 1 -0.000000167 -0.000000023 0.000000878 33 1 0.000000008 0.000000378 0.000000754 34 1 0.000000002 0.000000007 0.000000025 35 1 0.000000105 0.000000157 -0.000000093 36 1 -0.000000226 -0.000000720 -0.000000504 37 1 -0.000000328 -0.000000972 -0.000000433 38 1 -0.000000426 -0.000001185 -0.000000491 39 1 -0.000000130 -0.000000491 -0.000000443 40 1 -0.000000056 -0.000000267 -0.000000360 41 1 0.000000234 0.000000594 0.000000168 42 1 0.000000420 0.000001173 0.000000445 43 1 0.000000306 0.000000873 0.000000388 44 1 -0.000000008 0.000000076 0.000000392 45 1 -0.000000072 -0.000000135 0.000000237 46 1 0.000000191 0.000000314 -0.000000433 47 1 0.000000202 0.000000258 -0.000000570 48 1 0.000000262 0.000000501 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001185 RMS 0.000000451 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 0.000000025 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= -2.27D-11 DEPred=-6.99D-12 R= 3.25D+00 Trust test= 3.25D+00 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-8.28092332D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 -0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 -0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 -0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 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-0.00421 D11 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00000 -0.00000 -1.57247 D15 2.56492 -0.00000 0.00000 -0.00001 -0.00001 2.56492 D16 0.52385 -0.00000 0.00000 -0.00001 -0.00001 0.52384 D17 1.52624 -0.00000 0.00000 -0.00001 -0.00001 1.52623 D18 -0.61956 -0.00000 0.00000 -0.00001 -0.00001 -0.61957 D19 -2.66064 -0.00000 0.00000 -0.00001 -0.00001 -2.66064 D20 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 -0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00751 D84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.966085D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974693 6.690763 2 9 0 -2.005713 10.809888 2.800683 3 9 0 2.376882 9.376343 -0.045205 4 8 0 1.082202 8.429157 4.468247 5 7 0 1.113725 11.197465 5.094417 6 7 0 2.110727 10.925705 5.960576 7 7 0 2.709676 12.600564 4.564305 8 7 0 -0.487485 7.381429 6.489832 9 7 0 3.762026 4.214164 11.976206 10 6 0 3.041271 11.791813 5.602529 11 6 0 1.488463 12.192835 4.270739 12 6 0 -0.111225 10.433396 5.111895 13 6 0 -0.056028 9.193829 4.178893 14 6 0 -1.351087 8.339120 4.375556 15 6 0 -1.359639 7.114140 3.454091 16 6 0 -1.472872 7.892053 5.805473 17 6 0 -2.183145 7.278343 8.048182 18 6 0 -0.863339 7.033940 7.768629 19 6 0 2.979138 4.695369 11.264639 20 6 0 0.124100 6.441115 8.680366 21 6 0 -0.114191 6.366091 10.060063 22 6 0 0.815953 5.792532 10.910347 23 6 0 2.015210 5.286090 10.390443 24 6 0 2.268737 5.363322 9.014989 25 6 0 1.329045 5.936213 8.173048 26 6 0 0.063084 9.648904 2.729764 27 6 0 1.179771 9.297355 1.971190 28 6 0 1.290968 9.730391 0.659123 29 6 0 0.322973 10.513902 0.051132 30 6 0 -0.795760 10.871923 0.795767 31 6 0 -0.904814 10.438425 2.106542 32 1 0 3.992241 11.844988 6.115381 33 1 0 0.847752 12.585379 3.493323 34 1 0 0.913497 7.994716 5.326203 35 1 0 -2.211900 8.970715 4.138448 36 1 0 -2.733201 7.070678 8.954776 37 1 0 -1.027599 6.774982 10.479589 38 1 0 0.624864 5.741245 11.976801 39 1 0 3.197448 4.972052 8.613622 40 1 0 1.520221 5.990334 7.107175 41 1 0 1.956272 8.687226 2.415418 42 1 0 0.444783 10.833870 -0.977527 43 1 0 -1.585663 11.482752 0.372734 44 1 0 -0.939445 11.086312 4.830998 45 1 0 -0.257530 10.108592 6.143625 46 1 0 -0.475116 6.499510 3.636290 47 1 0 -2.250844 6.507579 3.634410 48 1 0 -1.360419 7.421572 2.405473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638189 4.240740 4.790052 0.000000 5 N 5.436662 3.891314 5.597121 2.838416 0.000000 6 N 5.915076 5.190705 6.208121 3.085070 1.348369 7 N 7.622597 5.343386 5.635063 4.478675 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367286 9 N 9.343900 12.687026 13.156026 9.017598 10.155737 10 C 7.197944 5.855473 6.178414 4.053640 2.080111 11 C 6.593033 4.035205 5.229654 3.790689 1.345227 12 C 4.083233 3.012065 5.822689 2.419819 1.443817 13 C 4.030935 2.883121 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875092 2.436718 3.842160 15 C 3.713295 3.808268 5.596805 2.953027 5.047944 16 C 1.735557 4.222137 7.159201 2.933438 4.256974 17 C 1.713547 6.327680 9.523568 4.980241 5.912156 18 C 2.541054 6.343760 8.777350 4.077289 5.328708 19 C 8.184604 11.570421 12.255072 7.983138 9.155799 20 C 3.980310 7.628431 9.477667 4.755231 6.038315 21 C 4.696554 8.719163 10.834367 6.079146 7.036163 22 C 6.070422 9.944965 11.632038 6.965870 7.945251 23 C 6.760362 10.211985 11.214442 6.769179 7.987798 24 C 6.292556 9.303419 9.909750 5.610711 7.123353 25 C 4.977691 7.983459 8.970626 4.472276 6.099598 26 C 5.258510 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.587000 4.076726 1.341878 4.030659 4.674992 29 C 7.831497 3.615303 2.349865 4.943025 5.150464 30 C 6.916897 2.342547 3.606890 4.793846 4.714924 31 C 5.596670 1.353438 4.065411 3.682804 3.684839 32 H 7.980652 6.930665 6.830550 4.780091 3.122100 33 H 6.782825 3.431382 5.015708 4.275467 2.135545 34 H 4.110054 4.777576 5.736062 0.976366 3.217362 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448669 7.237665 10.603240 6.044147 6.836050 37 H 4.420603 8.729420 11.363488 6.582082 7.289973 38 H 6.768008 10.807970 12.681172 7.988267 8.796393 39 H 7.118212 9.743895 9.749174 5.797411 7.448656 40 H 4.920740 7.362485 7.959614 3.619898 5.597378 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865274 4.503374 2.593572 5.987103 6.119493 43 H 7.356769 2.554236 4.507039 5.763260 5.446317 44 H 4.151769 2.309874 6.139981 3.358440 2.072981 45 H 3.489193 3.837085 6.765939 2.724385 2.041279 46 H 4.206827 4.649766 5.473889 2.615517 5.169267 47 H 3.464305 4.389197 6.571546 3.936616 5.953736 48 H 4.608591 3.471783 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416297 0.000000 9 N 9.162935 11.241683 7.628251 0.000000 10 C 1.320702 1.357182 5.717596 9.927941 0.000000 11 C 2.201903 1.320524 5.654942 11.322654 2.084632 12 C 2.428929 3.599160 3.369686 10.039904 3.467600 13 C 3.296758 4.404941 2.968398 10.008630 4.285967 14 C 4.602919 5.889425 2.476519 10.046346 5.720083 15 C 5.731835 6.920458 3.169829 10.357014 6.772327 16 C 4.697795 6.419056 1.303868 8.888699 5.968818 17 C 6.008218 8.025156 2.305287 7.756522 7.324421 18 C 5.221107 7.349927 1.377438 6.859216 6.524976 19 C 8.228263 10.366253 6.483146 1.162239 9.078704 20 C 5.608519 7.846399 2.461030 5.390397 6.827367 21 C 6.522740 8.777599 3.730525 4.829850 7.698377 22 C 7.247492 9.497776 4.874885 3.508083 8.313624 23 C 7.172036 9.376977 5.086128 2.591339 8.142564 24 C 6.347795 8.507684 4.248051 3.509883 7.318961 25 C 5.513718 7.703424 2.867341 4.832066 6.620222 26 C 4.032519 4.368328 4.425232 11.345275 4.659875 27 C 4.408333 4.469457 5.183497 11.515520 4.782690 28 C 5.496015 5.049859 6.532815 12.830091 5.634739 29 C 6.187664 5.515364 7.205976 13.918375 6.311910 30 C 5.926704 5.429379 6.685878 13.787726 6.218840 31 C 4.917775 4.876472 5.360282 12.567064 5.442901 32 H 2.099795 2.149816 6.334944 9.624538 1.081753 33 H 3.230629 2.148021 6.151668 12.269048 3.144841 34 H 3.229007 5.002058 1.921693 8.162673 4.361390 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876780 8.915200 3.348994 7.712113 8.177481 37 H 6.891957 9.104681 4.071568 5.633663 8.093826 38 H 8.079689 10.312216 5.833897 3.489092 9.114809 39 H 6.607995 8.650381 4.888181 3.492866 7.456555 40 H 5.101105 7.181653 2.519353 5.646940 6.183422 41 H 4.195568 4.527642 4.927261 10.708768 4.579668 42 H 7.135901 6.242023 8.279488 14.920583 7.138385 43 H 6.722914 6.104810 7.446189 14.699344 6.989620 44 H 3.256576 3.959819 4.084380 10.971975 4.115712 45 H 2.511936 4.184315 2.758651 9.215211 3.742740 46 H 5.628507 6.944564 2.986743 9.629662 6.651281 47 H 6.629795 7.911759 3.467922 10.535650 7.733246 48 H 6.080013 6.931680 4.176794 11.319268 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374600 1.552438 0.000000 14 C 4.788021 2.542724 1.564091 0.000000 15 C 5.879774 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204305 4.782153 4.813015 3.912257 4.670203 18 C 6.661862 4.379522 4.266506 3.668016 4.343729 19 C 10.360924 8.962787 8.925031 8.915562 9.256354 20 C 7.374861 5.359820 5.279502 4.930516 5.474339 21 C 8.368735 6.405259 6.525921 6.142995 6.763844 22 C 9.246650 7.484606 7.592210 7.340618 7.878807 23 C 9.242908 7.673301 7.625208 7.538688 7.927443 24 C 8.352184 6.826713 6.592810 6.594152 6.866881 25 C 7.375550 5.627582 5.337018 5.232400 5.557435 26 C 3.298166 2.514032 1.523567 2.534569 2.995633 27 C 3.710394 3.580682 2.532167 3.620004 3.662516 28 C 4.375661 4.720968 3.806714 4.767385 4.656429 29 C 4.688526 5.079993 4.350247 5.121796 5.096047 30 C 4.363246 4.392022 3.848214 4.420223 4.637411 31 C 3.672803 3.108369 2.562050 3.123246 3.615747 32 H 3.129313 4.453988 5.212207 6.623387 7.622729 33 H 1.081194 2.858399 3.576232 4.862503 5.899878 34 H 4.366783 2.653892 1.922023 2.480058 3.073656 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123986 5.740241 5.872315 4.948580 5.669753 37 H 8.615888 6.560174 6.818617 6.309548 7.041513 38 H 10.087229 8.347756 8.555192 8.272380 8.857746 39 H 8.597730 7.282560 6.933637 7.070186 7.209462 40 H 6.820366 5.136492 4.617550 4.606837 4.785556 41 H 3.993789 3.820293 2.723204 3.860303 3.814277 42 H 5.520901 6.127853 5.434079 6.172878 6.060657 43 H 5.014869 5.072944 4.697425 5.095098 5.350759 44 H 2.726357 1.091399 2.187958 2.814949 4.224995 45 H 3.301554 1.091499 2.176595 2.730012 4.173125 46 H 6.055750 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861766 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451889 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550392 10.525407 7.367876 28 C 6.123987 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909426 9.544152 30 C 5.868157 8.211953 7.959616 12.727803 9.090936 31 C 4.526455 6.850061 6.606926 11.486450 7.762237 32 H 6.751977 7.919934 7.032500 8.868951 7.123447 33 H 5.723516 7.622185 7.212805 11.277785 8.073480 34 H 2.436185 4.184681 3.169492 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761655 6.903003 42 H 7.638113 10.050433 9.625274 13.927483 10.614803 43 H 6.513102 8.771917 8.661001 13.621291 9.867023 44 H 3.381928 5.137868 5.005715 9.878825 6.125897 45 H 2.550381 3.917351 3.530032 8.124272 4.475610 46 H 2.764064 4.794657 4.184801 8.566126 5.079880 47 H 2.689893 4.481076 4.392493 9.426410 5.577316 48 H 3.434239 5.704170 5.400073 10.234684 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033777 9.075261 9.029448 7.920553 6.709401 27 C 8.700374 9.608573 9.363334 8.141103 7.055678 28 C 10.083187 10.991814 10.722636 9.478809 8.417618 29 C 10.843162 11.851452 11.708759 10.519753 9.377256 30 C 10.324449 11.432523 11.452550 10.358158 9.126900 31 C 8.970368 10.102097 10.183129 9.140828 7.877978 32 H 7.902000 8.349414 8.074896 7.306858 6.800016 33 H 9.095436 10.057636 10.110037 9.201419 8.145114 34 H 5.110577 6.003482 5.847816 4.729487 3.537604 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928706 4.249048 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253187 9.046735 8.670192 7.395966 6.411848 42 H 11.920650 12.917988 12.746562 11.537074 10.416428 43 H 11.053949 12.214240 12.317443 11.269090 10.005224 44 H 7.092578 8.250092 8.560373 7.781441 6.545140 45 H 5.418981 6.519385 6.815962 6.094616 4.903521 46 H 6.435288 7.421496 7.300185 6.144108 4.914720 47 H 6.773059 7.928165 8.083021 7.119450 5.808726 48 H 7.826869 8.928788 8.928320 7.816193 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632359 5.619140 6.445087 7.211826 7.222888 33 H 3.133945 3.638437 4.047232 4.051554 3.593587 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038209 4.995287 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023516 9.207203 37 H 8.337194 9.144818 10.514359 11.160479 10.517371 38 H 10.054505 10.633254 12.018602 12.848773 12.383762 39 H 8.143523 8.179314 9.463113 10.596742 10.577006 40 H 5.888133 6.118058 7.457744 8.466629 8.308282 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976793 4.043476 45 H 3.459559 4.486998 5.711448 6.133492 5.428808 46 H 3.321163 3.652279 4.735098 5.441106 5.223924 47 H 4.005068 4.724222 5.637666 5.959449 5.405799 48 H 2.663181 3.187433 3.925587 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483083 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432177 4.992600 4.943477 0.000000 35 H 2.826887 7.117659 4.779482 3.483022 0.000000 36 H 7.847486 8.722830 8.547668 5.226739 5.203740 37 H 9.140231 8.363615 9.278231 5.640301 6.814242 38 H 11.037456 9.107752 10.902351 7.027937 8.939602 39 H 9.436731 7.355960 9.471077 5.015980 8.079451 40 H 7.118472 6.432069 7.550282 2.749095 5.623587 41 H 3.368667 5.273173 4.193601 3.168536 4.519165 42 H 3.389583 7.994758 4.818575 6.929466 6.058259 43 H 2.135477 8.013877 4.107963 6.553553 4.569803 44 H 2.800646 5.152354 2.688987 3.638212 2.564083 45 H 4.101927 4.590906 3.792127 2.551069 3.022426 46 H 4.247331 7.394410 6.229624 2.649470 3.061933 47 H 4.426932 8.580167 6.823551 3.884173 2.514479 48 H 3.065671 7.872801 5.720519 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306853 0.000000 38 H 4.709206 2.457822 0.000000 39 H 6.300255 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808577 10.093141 7.332174 5.429176 42 H 11.086561 12.243692 13.920556 11.572736 9.485716 43 H 9.717751 11.163470 13.134142 11.540347 9.228535 44 H 6.028966 7.106471 9.059763 8.294957 6.099174 45 H 4.822908 5.523274 7.340183 6.664968 4.587905 46 H 5.806159 6.871090 8.446837 6.371396 4.035799 47 H 5.371782 6.958758 8.857339 7.538852 5.152530 48 H 6.700823 8.106800 9.918425 8.081795 5.696712 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469431 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491171 6.396889 6.059440 4.762529 4.399948 47 H 4.892508 6.874094 5.986096 4.910844 4.820451 48 H 3.549989 5.132954 4.547081 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917942558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000008 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2990 943. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1282 220. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000154 -0.000000281 -0.000000367 2 9 0.000000050 0.000000448 0.000000318 3 9 0.000000414 0.000001052 0.000000303 4 8 0.000000059 0.000000166 0.000000112 5 7 -0.000000007 -0.000000045 0.000000656 6 7 -0.000000143 0.000000058 0.000000465 7 7 0.000000103 0.000000293 0.000001015 8 7 -0.000000231 -0.000000129 -0.000000375 9 7 -0.000000415 -0.000001062 -0.000000559 10 6 -0.000000120 -0.000000017 0.000000780 11 6 -0.000000139 0.000000233 0.000000761 12 6 -0.000000005 0.000000044 0.000000314 13 6 0.000000001 0.000000259 0.000000058 14 6 0.000000076 0.000000192 -0.000000116 15 6 0.000000208 0.000000326 -0.000000375 16 6 0.000000270 -0.000000255 -0.000000152 17 6 -0.000000188 -0.000000577 -0.000000368 18 6 -0.000000068 -0.000000408 -0.000000501 19 6 -0.000000105 -0.000001126 -0.000000300 20 6 -0.000000170 -0.000000625 -0.000000305 21 6 -0.000000293 -0.000000829 -0.000000479 22 6 -0.000000497 -0.000000894 -0.000000419 23 6 -0.000000360 -0.000000814 -0.000000462 24 6 -0.000000166 -0.000000591 -0.000000624 25 6 -0.000000212 -0.000000435 -0.000000458 26 6 0.000000146 0.000000494 0.000000221 27 6 0.000000212 0.000000677 0.000000200 28 6 0.000000270 0.000000938 0.000000291 29 6 0.000000367 0.000000976 0.000000386 30 6 0.000000311 0.000000814 0.000000317 31 6 0.000000389 0.000000483 0.000000188 32 1 -0.000000139 -0.000000014 0.000000876 33 1 0.000000002 0.000000407 0.000000737 34 1 0.000000059 0.000000046 -0.000000092 35 1 0.000000082 0.000000162 -0.000000126 36 1 -0.000000224 -0.000000723 -0.000000488 37 1 -0.000000305 -0.000000943 -0.000000424 38 1 -0.000000391 -0.000001174 -0.000000451 39 1 -0.000000099 -0.000000532 -0.000000426 40 1 -0.000000060 -0.000000282 -0.000000339 41 1 0.000000234 0.000000597 0.000000146 42 1 0.000000422 0.000001174 0.000000440 43 1 0.000000296 0.000000876 0.000000399 44 1 -0.000000022 0.000000083 0.000000364 45 1 -0.000000095 -0.000000117 0.000000197 46 1 0.000000175 0.000000312 -0.000000438 47 1 0.000000198 0.000000260 -0.000000568 48 1 0.000000264 0.000000505 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001174 RMS 0.000000454 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 0.000000044 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= 4.09D-11 DEPred=-1.97D-12 R=-2.08D+01 Trust test=-2.08D+01 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.41959637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.041000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974687 6.690759 2 9 0 -2.005712 10.809887 2.800686 3 9 0 2.376884 9.376350 -0.045204 4 8 0 1.082203 8.429154 4.468245 5 7 0 1.113723 11.197462 5.094420 6 7 0 2.110729 10.925697 5.960572 7 7 0 2.709667 12.600572 4.564315 8 7 0 -0.487484 7.381424 6.489828 9 7 0 3.762026 4.214171 11.976210 10 6 0 3.041269 11.791811 5.602529 11 6 0 1.488454 12.192842 4.270751 12 6 0 -0.111225 10.433391 5.111896 13 6 0 -0.056027 9.193826 4.178892 14 6 0 -1.351086 8.339116 4.375552 15 6 0 -1.359636 7.114138 3.454086 16 6 0 -1.472871 7.892047 5.805469 17 6 0 -2.183145 7.278339 8.048178 18 6 0 -0.863338 7.033937 7.768626 19 6 0 2.979137 4.695374 11.264642 20 6 0 0.124100 6.441114 8.680365 21 6 0 -0.114181 6.366113 10.060064 22 6 0 0.815963 5.792557 10.910350 23 6 0 2.015209 5.286093 10.390445 24 6 0 2.268728 5.363302 9.014987 25 6 0 1.329036 5.936192 8.173045 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179773 9.297357 1.971190 28 6 0 1.290970 9.730396 0.659124 29 6 0 0.322974 10.513908 0.051134 30 6 0 -0.795759 10.871927 0.795769 31 6 0 -0.904813 10.438426 2.106544 32 1 0 3.992241 11.844983 6.115377 33 1 0 0.847738 12.585392 3.493341 34 1 0 0.913499 7.994712 5.326201 35 1 0 -2.211899 8.970710 4.138445 36 1 0 -2.733200 7.070673 8.954773 37 1 0 -1.027581 6.775022 10.479591 38 1 0 0.624881 5.741288 11.976806 39 1 0 3.197431 4.972015 8.613619 40 1 0 1.520204 5.990295 7.107169 41 1 0 1.956274 8.687228 2.415416 42 1 0 0.444785 10.833878 -0.977524 43 1 0 -1.585662 11.482757 0.372739 44 1 0 -0.939446 11.086307 4.830999 45 1 0 -0.257531 10.108585 6.143625 46 1 0 -0.475114 6.499507 3.636285 47 1 0 -2.250843 6.507577 3.634402 48 1 0 -1.360415 7.421571 2.405468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240739 4.790053 0.000000 5 N 5.436661 3.891312 5.597121 2.838418 0.000000 6 N 5.915077 5.190702 6.208112 3.085066 1.348369 7 N 7.622595 5.343383 5.635070 4.478682 2.190152 8 N 2.553890 5.260147 7.408845 2.765584 4.367285 9 N 9.343900 12.687022 13.156030 9.017598 10.155733 10 C 7.197944 5.855469 6.178410 4.053640 2.080111 11 C 6.593029 4.035202 5.229665 3.790698 1.345227 12 C 4.083231 3.012063 5.822689 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713295 3.808268 5.596805 2.953027 5.047944 16 C 1.735558 4.222136 7.159201 2.933438 4.256974 17 C 1.713547 6.327677 9.523569 4.980241 5.912153 18 C 2.541054 6.343757 8.777351 4.077288 5.328704 19 C 8.184603 11.570417 12.255076 7.983138 9.155794 20 C 3.980310 7.628427 9.477669 4.755231 6.038311 21 C 4.696554 8.719151 10.834362 6.079138 7.036143 22 C 6.070422 9.944954 11.632035 6.965863 7.945232 23 C 6.760362 10.211981 11.214445 6.769179 7.987793 24 C 6.292555 9.303422 9.909759 5.610718 7.123363 25 C 4.977691 7.983463 8.970635 4.472284 6.099611 26 C 5.258509 2.373359 3.623314 2.355569 3.015538 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030659 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150462 30 C 6.916896 2.342547 3.606890 4.793846 4.714922 31 C 5.596669 1.353438 4.065411 3.682803 3.684837 32 H 7.980653 6.930660 6.830541 4.780090 3.122100 33 H 6.782820 3.431380 5.015729 4.275480 2.135545 34 H 4.110055 4.777576 5.736063 0.976365 3.217362 35 H 2.840965 2.283568 6.222893 3.354573 4.114860 36 H 2.448669 7.237662 10.603240 6.044147 6.836046 37 H 4.420603 8.729402 11.363477 6.582068 7.289939 38 H 6.768008 10.807955 12.681164 7.988257 8.796365 39 H 7.118212 9.743903 9.749189 5.797424 7.448677 40 H 4.920739 7.362496 7.959631 3.619917 5.597407 41 H 6.556614 4.511258 2.589683 2.246043 3.766726 42 H 8.865273 4.503374 2.593572 5.987103 6.119491 43 H 7.356767 2.554236 4.507039 5.763260 5.446315 44 H 4.151766 2.309871 6.139980 3.358440 2.072980 45 H 3.489191 3.837083 6.765939 2.724386 2.041279 46 H 4.206827 4.649767 5.473891 2.615517 5.169269 47 H 3.464307 4.389196 6.571547 3.936616 5.953736 48 H 4.608592 3.471785 4.877947 3.352112 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426364 6.416298 0.000000 9 N 9.162929 11.241681 7.628251 0.000000 10 C 1.320702 1.357182 5.717597 9.927937 0.000000 11 C 2.201903 1.320524 5.654943 11.322651 2.084632 12 C 2.428929 3.599160 3.369684 10.039900 3.467600 13 C 3.296754 4.404944 2.968397 10.008629 4.285966 14 C 4.602917 5.889427 2.476519 10.046347 5.720083 15 C 5.731831 6.920462 3.169830 10.357018 6.772326 16 C 4.697795 6.419057 1.303868 8.888699 5.968819 17 C 6.008217 8.025153 2.305287 7.756521 7.324420 18 C 5.221104 7.349925 1.377438 6.859216 6.524975 19 C 8.228257 10.366251 6.483146 1.162239 9.078701 20 C 5.608516 7.846397 2.461030 5.390397 6.827364 21 C 6.522719 8.777577 3.730522 4.829850 7.698356 22 C 7.247472 9.497755 4.874884 3.508083 8.313604 23 C 7.172031 9.376975 5.086128 2.591339 8.142561 24 C 6.347807 8.507702 4.248052 3.509884 7.318976 25 C 5.513732 7.703443 2.867343 4.832066 6.620239 26 C 4.032513 4.368331 4.425231 11.345274 4.659872 27 C 4.408326 4.469463 5.183497 11.515522 4.782687 28 C 5.496007 5.049864 6.532816 12.830094 5.634734 29 C 6.187656 5.515367 7.205975 13.918377 6.311905 30 C 5.926698 5.429379 6.685877 13.787726 6.218835 31 C 4.917770 4.876472 5.360281 12.567062 5.442897 32 H 2.099795 2.149816 6.334944 9.624534 1.081753 33 H 3.230629 2.148021 6.151670 12.269046 3.144841 34 H 3.229003 5.002063 1.921693 8.162672 4.361390 35 H 5.082050 6.130177 3.320910 10.942715 6.139864 36 H 6.876780 8.915196 3.348994 7.712111 8.177480 37 H 6.891924 9.104644 4.071564 5.633663 8.093790 38 H 8.079660 10.312184 5.833895 3.489092 9.114777 39 H 6.608018 8.650414 4.888184 3.492866 7.456585 40 H 5.101136 7.181691 2.519357 5.646941 6.183459 41 H 4.195560 4.527651 4.927262 10.708770 4.579665 42 H 7.135893 6.242025 8.279488 14.920585 7.138380 43 H 6.722909 6.104807 7.446188 14.699342 6.989615 44 H 3.256578 3.959816 4.084377 10.971970 4.115712 45 H 2.511939 4.184314 2.758649 9.215205 3.742742 46 H 5.628503 6.944571 2.986744 9.629666 6.651281 47 H 6.629793 7.911762 3.467924 10.535656 7.733246 48 H 6.080008 6.931683 4.176795 11.319272 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374605 1.552438 0.000000 14 C 4.788024 2.542723 1.564091 0.000000 15 C 5.879779 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204300 4.782150 4.813013 3.912257 4.670205 18 C 6.661859 4.379518 4.266504 3.668015 4.343731 19 C 10.360921 8.962782 8.925029 8.915562 9.256358 20 C 7.374858 5.359815 5.279500 4.930517 5.474342 21 C 8.368713 6.405242 6.525912 6.142992 6.763849 22 C 9.246631 7.484590 7.592202 7.340616 7.878812 23 C 9.242905 7.673296 7.625207 7.538688 7.927446 24 C 8.352198 6.826719 6.592815 6.594155 6.866882 25 C 7.375567 5.627591 5.337025 5.232403 5.557435 26 C 3.298172 2.514032 1.523566 2.534569 2.995633 27 C 3.710404 3.580682 2.532167 3.620004 3.662516 28 C 4.375670 4.720967 3.806714 4.767385 4.656429 29 C 4.688532 5.079993 4.350247 5.121796 5.096047 30 C 4.363249 4.392021 3.848213 4.420222 4.637412 31 C 3.672805 3.108368 2.562049 3.123245 3.615747 32 H 3.129313 4.453988 5.212205 6.623386 7.622727 33 H 1.081194 2.858399 3.576240 4.862508 5.899887 34 H 4.366789 2.653892 1.922023 2.480059 3.073657 35 H 4.908386 2.738590 2.167764 1.093678 2.154428 36 H 8.123980 5.740237 5.872314 4.948581 5.669755 37 H 8.615851 6.560146 6.818602 6.309543 7.041518 38 H 10.087199 8.347734 8.555180 8.272376 8.857752 39 H 8.597758 7.282575 6.933648 7.070190 7.209462 40 H 6.820400 5.136514 4.617566 4.606842 4.785553 41 H 3.993801 3.820294 2.723205 3.860304 3.814277 42 H 5.520907 6.127852 5.434079 6.172877 6.060658 43 H 5.014869 5.072943 4.697424 5.095098 5.350759 44 H 2.726353 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091498 2.176595 2.730012 4.173125 46 H 6.055758 4.217260 2.780182 2.167488 1.092404 47 H 6.834436 4.708818 3.511356 2.171037 1.093014 48 H 5.861771 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429101 2.799061 24 C 5.540318 4.941787 3.762217 2.451889 2.423444 25 C 4.157098 3.761963 2.484975 3.717586 1.401496 26 C 3.860786 6.241046 5.752081 10.290042 6.760420 27 C 4.869611 7.232941 6.550392 10.525408 7.367876 28 C 6.123986 8.525267 7.902971 11.860792 8.747643 29 C 6.573552 8.983443 8.548521 12.909427 9.544151 30 C 5.868156 8.211952 7.959614 12.727802 9.090934 31 C 4.526454 6.850059 6.606924 11.486448 7.762234 32 H 6.751977 7.919934 7.032500 8.868947 7.123445 33 H 5.723517 7.622179 7.212801 11.277783 8.073476 34 H 2.436186 4.184681 3.169492 7.100534 3.779846 35 H 2.118643 4.260395 4.329887 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603661 2.938675 37 H 4.826328 2.738690 2.728249 4.582034 2.162193 38 H 6.863798 5.067707 4.646990 2.672758 3.406914 39 H 6.182558 5.881280 4.631996 2.674342 3.407062 40 H 3.777510 4.032288 2.684769 4.592373 2.151113 41 H 4.887107 7.130762 6.272196 9.761657 6.903004 42 H 7.638113 10.050432 9.625273 13.927484 10.614802 43 H 6.513100 8.771915 8.660999 13.621290 9.867021 44 H 3.381926 5.137864 5.005711 9.878820 6.125892 45 H 2.550380 3.917347 3.530027 8.124266 4.475604 46 H 2.764064 4.794659 4.184803 8.566130 5.079883 47 H 2.689894 4.481080 4.392496 9.426417 5.577321 48 H 3.434239 5.704172 5.400074 10.234688 6.522224 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426353 1.400756 0.000000 25 C 2.414239 2.788677 2.410462 1.385674 0.000000 26 C 8.033768 9.075253 9.029447 7.920559 6.709408 27 C 8.700368 9.608568 9.363335 8.141111 7.055687 28 C 10.083180 10.991808 10.722637 9.478817 8.417627 29 C 10.843154 11.851446 11.708759 10.519760 9.377264 30 C 10.324440 11.432515 11.452549 10.358164 9.126907 31 C 8.970358 10.102088 10.183127 9.140833 7.877984 32 H 7.901979 8.349394 8.074893 7.306875 6.800035 33 H 9.095415 10.057617 10.110034 9.201433 8.145130 34 H 5.110570 6.003476 5.847815 4.729493 3.537612 35 H 6.800730 8.070150 8.398354 7.541225 6.166403 36 H 2.928709 4.249050 5.271932 5.285643 4.289511 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147212 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148173 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253182 9.046731 8.670194 7.395975 6.411857 42 H 11.920643 12.917982 12.746563 11.537082 10.416436 43 H 11.053939 12.214231 12.317441 11.269095 10.005230 44 H 7.092560 8.250076 8.560368 7.781447 6.545148 45 H 5.418961 6.519368 6.815956 6.094622 4.903530 46 H 6.435294 7.421502 7.300189 6.144108 4.914720 47 H 6.773069 7.928176 8.083027 7.119450 5.808725 48 H 7.826872 8.928792 8.928323 7.816194 6.534863 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723562 2.395385 1.384899 32 H 5.632354 5.619134 6.445079 7.211819 7.222881 33 H 3.133958 3.638456 4.047251 4.051569 3.593596 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760413 4.038209 4.995286 5.051054 4.097994 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337179 9.144805 10.514346 11.160465 10.517355 38 H 10.054494 10.633244 12.018593 12.848763 12.383749 39 H 8.143535 8.179328 9.463127 10.596756 10.577018 40 H 5.888148 6.118075 7.457760 8.466644 8.308296 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983709 4.921157 4.976792 4.043474 45 H 3.459559 4.486998 5.711448 6.133492 5.428806 46 H 3.321165 3.652281 4.735101 5.441109 5.223925 47 H 4.005067 4.724222 5.637666 5.959449 5.405799 48 H 2.663180 3.187432 3.925587 4.235473 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483077 0.000000 33 H 3.099049 4.160671 0.000000 34 H 4.432176 4.992599 4.943485 0.000000 35 H 2.826886 7.117659 4.779484 3.483024 0.000000 36 H 7.847484 8.722830 8.547660 5.226739 5.203741 37 H 9.140214 8.363580 9.278195 5.640289 6.814234 38 H 11.037443 9.107719 10.902321 7.027928 8.939597 39 H 9.436741 7.355992 9.471105 5.015991 8.079456 40 H 7.118485 6.432106 7.550316 2.749114 5.623593 41 H 3.368667 5.273167 4.193621 3.168537 4.519166 42 H 3.389583 7.994750 4.818589 6.929467 6.058259 43 H 2.135477 8.013870 4.107968 6.553553 4.569802 44 H 2.800644 5.152355 2.688980 3.638212 2.564082 45 H 4.101926 4.590909 3.792124 2.551070 3.022427 46 H 4.247332 7.394408 6.229636 2.649471 3.061933 47 H 4.426932 8.580165 6.823558 3.884174 2.514478 48 H 3.065672 7.872796 5.720529 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306863 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300249 4.958166 4.303582 0.000000 40 H 4.761544 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808566 10.093134 7.332189 5.429194 42 H 11.086561 12.243678 13.920545 11.572750 9.485731 43 H 9.717749 11.163453 13.134129 11.540358 9.228548 44 H 6.028962 7.106442 9.059740 8.294970 6.099193 45 H 4.822904 5.523243 7.340159 6.664983 4.587927 46 H 5.806160 6.871096 8.446844 6.371395 4.035794 47 H 5.371786 6.958771 8.857352 7.538849 5.152522 48 H 6.700825 8.106803 9.918430 8.081796 5.696710 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976517 4.522262 0.000000 45 H 4.562974 7.192361 6.079096 1.773114 0.000000 46 H 3.491173 6.396891 6.059441 4.762528 4.399948 47 H 4.892508 6.874093 5.986095 4.910842 4.820451 48 H 3.549988 5.132955 4.547082 4.414827 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918495854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000019 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3454 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2208 1157. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 0.000000022 -0.000000360 -0.000000335 2 9 0.000000242 0.000000390 0.000000139 3 9 0.000000371 0.000001068 0.000000324 4 8 0.000000131 0.000000271 -0.000000099 5 7 -0.000000073 0.000000307 0.000000393 6 7 -0.000000052 -0.000000225 0.000000725 7 7 -0.000000293 0.000000110 0.000000821 8 7 0.000000255 -0.000000365 -0.000000064 9 7 -0.000000333 -0.000001122 -0.000000490 10 6 -0.000000069 0.000000185 0.000000814 11 6 0.000000155 0.000000299 0.000000705 12 6 -0.000000069 0.000000088 0.000000296 13 6 0.000000198 0.000000147 0.000000140 14 6 0.000000100 0.000000069 -0.000000251 15 6 0.000000170 0.000000323 -0.000000391 16 6 -0.000000476 0.000000116 -0.000000401 17 6 -0.000000092 -0.000000488 -0.000000525 18 6 -0.000000213 -0.000000522 -0.000000126 19 6 -0.000000578 -0.000000825 -0.000000704 20 6 -0.000000199 -0.000000557 -0.000000545 21 6 -0.000000281 -0.000000865 -0.000000387 22 6 -0.000000154 -0.000001079 -0.000000504 23 6 -0.000000209 -0.000000883 -0.000000521 24 6 -0.000000202 -0.000000600 -0.000000187 25 6 -0.000000068 -0.000000499 -0.000000284 26 6 0.000000206 0.000000483 0.000000157 27 6 0.000000310 0.000000624 0.000000204 28 6 0.000000432 0.000000845 0.000000285 29 6 0.000000349 0.000001002 0.000000330 30 6 0.000000226 0.000000840 0.000000385 31 6 -0.000000061 0.000000701 0.000000310 32 1 -0.000000140 -0.000000030 0.000000900 33 1 0.000000093 0.000000314 0.000000867 34 1 -0.000000037 0.000000016 0.000000034 35 1 0.000000096 0.000000188 -0.000000093 36 1 -0.000000229 -0.000000722 -0.000000527 37 1 -0.000000366 -0.000000960 -0.000000411 38 1 -0.000000440 -0.000001182 -0.000000518 39 1 -0.000000198 -0.000000453 -0.000000424 40 1 -0.000000036 -0.000000259 -0.000000421 41 1 0.000000216 0.000000601 0.000000165 42 1 0.000000430 0.000001179 0.000000411 43 1 0.000000316 0.000000867 0.000000388 44 1 -0.000000037 0.000000068 0.000000392 45 1 -0.000000097 -0.000000187 0.000000322 46 1 0.000000236 0.000000299 -0.000000419 47 1 0.000000191 0.000000261 -0.000000557 48 1 0.000000262 0.000000521 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001182 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000058 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= 1.18D-11 DEPred=-6.04D-12 R=-1.96D+00 Trust test=-1.96D+00 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.02781632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958422D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 -0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89538 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 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2.09598 A59 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 -0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 -0.00000 0.00000 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D48 -0.01481 0.00000 0.00000 0.00000 0.00000 -0.01481 D49 -3.13958 -0.00000 0.00000 0.00000 0.00000 -3.13958 D50 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 D51 -1.05800 -0.00000 0.00000 -0.00000 -0.00000 -1.05800 D52 -2.11352 0.00000 0.00000 0.00000 0.00000 -2.11352 D53 1.04489 0.00000 0.00000 -0.00000 -0.00000 1.04489 D54 1.00530 0.00000 0.00000 -0.00000 -0.00000 1.00530 D55 3.10089 0.00000 0.00000 -0.00000 -0.00000 3.10089 D56 -1.09044 0.00000 0.00000 -0.00000 -0.00000 -1.09044 D57 -1.13255 -0.00000 0.00000 -0.00000 -0.00000 -1.13255 D58 0.96304 -0.00000 0.00000 -0.00000 -0.00000 0.96304 D59 3.05489 -0.00000 0.00000 -0.00000 -0.00000 3.05489 D60 3.08475 -0.00000 0.00000 -0.00000 -0.00000 3.08475 D61 -1.10285 0.00000 0.00000 -0.00000 -0.00000 -1.10285 D62 0.98900 0.00000 0.00000 -0.00000 -0.00000 0.98900 D63 2.36158 0.00000 0.00000 0.00000 0.00000 2.36158 D64 -0.80685 0.00000 0.00000 -0.00000 -0.00000 -0.80685 D65 -1.77326 0.00000 0.00000 0.00000 0.00000 -1.77326 D66 1.34151 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D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 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 0.000012 0.000004 NO Predicted change in Energy=-5.889395D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974694 6.690763 2 9 0 -2.005713 10.809888 2.800683 3 9 0 2.376883 9.376344 -0.045205 4 8 0 1.082203 8.429157 4.468247 5 7 0 1.113725 11.197466 5.094416 6 7 0 2.110729 10.925706 5.960573 7 7 0 2.709673 12.600568 4.564302 8 7 0 -0.487485 7.381429 6.489832 9 7 0 3.762024 4.214161 11.976206 10 6 0 3.041271 11.791816 5.602525 11 6 0 1.488460 12.192837 4.270738 12 6 0 -0.111224 10.433395 5.111896 13 6 0 -0.056027 9.193829 4.178893 14 6 0 -1.351086 8.339120 4.375556 15 6 0 -1.359637 7.114139 3.454092 16 6 0 -1.472871 7.892054 5.805474 17 6 0 -2.183145 7.278345 8.048182 18 6 0 -0.863339 7.033940 7.768629 19 6 0 2.979136 4.695367 11.264640 20 6 0 0.124099 6.441115 8.680367 21 6 0 -0.114191 6.366091 10.060064 22 6 0 0.815953 5.792532 10.910348 23 6 0 2.015209 5.286088 10.390444 24 6 0 2.268735 5.363319 9.014989 25 6 0 1.329043 5.936211 8.173048 26 6 0 0.063084 9.648904 2.729765 27 6 0 1.179772 9.297355 1.971190 28 6 0 1.290968 9.730391 0.659123 29 6 0 0.322973 10.513902 0.051132 30 6 0 -0.795760 10.871924 0.795767 31 6 0 -0.904814 10.438425 2.106542 32 1 0 3.992242 11.844991 6.115375 33 1 0 0.847747 12.585381 3.493323 34 1 0 0.913498 7.994716 5.326203 35 1 0 -2.211899 8.970714 4.138447 36 1 0 -2.733201 7.070679 8.954776 37 1 0 -1.027598 6.774984 10.479590 38 1 0 0.624864 5.741246 11.976801 39 1 0 3.197446 4.972047 8.613622 40 1 0 1.520219 5.990331 7.107175 41 1 0 1.956273 8.687227 2.415418 42 1 0 0.444783 10.833871 -0.977526 43 1 0 -1.585663 11.482753 0.372735 44 1 0 -0.939445 11.086311 4.831000 45 1 0 -0.257528 10.108591 6.143625 46 1 0 -0.475114 6.499510 3.636291 47 1 0 -2.250842 6.507578 3.634411 48 1 0 -1.360417 7.421571 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907968 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638189 4.240740 4.790052 0.000000 5 N 5.436662 3.891313 5.597120 2.838417 0.000000 6 N 5.915078 5.190704 6.208118 3.085070 1.348369 7 N 7.622596 5.343383 5.635062 4.478677 2.190152 8 N 2.553890 5.260149 7.408846 2.765586 4.367287 9 N 9.343900 12.687026 13.156028 9.017599 10.155741 10 C 7.197945 5.855471 6.178411 4.053641 2.080111 11 C 6.593031 4.035202 5.229655 3.790691 1.345227 12 C 4.083232 3.012065 5.822690 2.419819 1.443817 13 C 4.030935 2.883121 4.878049 1.401433 2.494205 14 C 2.844725 3.002242 5.875092 2.436718 3.842160 15 C 3.713295 3.808269 5.596805 2.953027 5.047943 16 C 1.735557 4.222137 7.159201 2.933439 4.256974 17 C 1.713547 6.327679 9.523569 4.980242 5.912156 18 C 2.541054 6.343760 8.777351 4.077290 5.328709 19 C 8.184604 11.570421 12.255074 7.983139 9.155802 20 C 3.980310 7.628431 9.477668 4.755232 6.038317 21 C 4.696554 8.719162 10.834367 6.079146 7.036165 22 C 6.070422 9.944964 11.632039 6.965870 7.945253 23 C 6.760362 10.211985 11.214444 6.769180 7.987801 24 C 6.292556 9.303420 9.909751 5.610712 7.123357 25 C 4.977691 7.983460 8.970628 4.472277 6.099602 26 C 5.258510 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645483 3.656408 28 C 7.586999 4.076727 1.341878 4.030659 4.674991 29 C 7.831497 3.615303 2.349865 4.943025 5.150462 30 C 6.916896 2.342547 3.606890 4.793846 4.714922 31 C 5.596670 1.353438 4.065411 3.682804 3.684838 32 H 7.980654 6.930663 6.830545 4.780092 3.122100 33 H 6.782822 3.431379 5.015711 4.275470 2.135545 34 H 4.110054 4.777577 5.736062 0.976366 3.217363 35 H 2.840965 2.283568 6.222893 3.354573 4.114860 36 H 2.448668 7.237664 10.603240 6.044148 6.836050 37 H 4.420603 8.729420 11.363488 6.582082 7.289973 38 H 6.768008 10.807970 12.681172 7.988268 8.796394 39 H 7.118212 9.743895 9.749176 5.797413 7.448660 40 H 4.920740 7.362486 7.959616 3.619900 5.597382 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865274 4.503374 2.593572 5.987103 6.119491 43 H 7.356768 2.554236 4.507039 5.763261 5.446316 44 H 4.151765 2.309875 6.139983 3.358440 2.072981 45 H 3.489193 3.837086 6.765938 2.724384 2.041279 46 H 4.206828 4.649767 5.473889 2.615516 5.169267 47 H 3.464306 4.389198 6.571546 3.936616 5.953736 48 H 4.608591 3.471785 4.877947 3.352112 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426368 6.416299 0.000000 9 N 9.162939 11.241690 7.628251 0.000000 10 C 1.320702 1.357182 5.717600 9.927948 0.000000 11 C 2.201903 1.320524 5.654943 11.322658 2.084632 12 C 2.428929 3.599160 3.369686 10.039905 3.467600 13 C 3.296758 4.404941 2.968398 10.008631 4.285967 14 C 4.602920 5.889425 2.476519 10.046346 5.720084 15 C 5.731834 6.920458 3.169828 10.357013 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968820 17 C 6.008220 8.025157 2.305286 7.756522 7.324424 18 C 5.221110 7.349930 1.377438 6.859215 6.524980 19 C 8.228267 10.366260 6.483145 1.162239 9.078711 20 C 5.608523 7.846403 2.461030 5.390397 6.827372 21 C 6.522743 8.777602 3.730524 4.829850 7.698382 22 C 7.247496 9.497780 4.874885 3.508083 8.313629 23 C 7.172041 9.376983 5.086127 2.591339 8.142571 24 C 6.347801 8.507691 4.248050 3.509883 7.318968 25 C 5.513723 7.703430 2.867341 4.832066 6.620228 26 C 4.032517 4.368327 4.425232 11.345275 4.659873 27 C 4.408331 4.469456 5.183497 11.515521 4.782688 28 C 5.496012 5.049857 6.532816 12.830092 5.634736 29 C 6.187661 5.515361 7.205976 13.918376 6.311907 30 C 5.926701 5.429376 6.685878 13.787727 6.218836 31 C 4.917773 4.876470 5.360282 12.567064 5.442899 32 H 2.099795 2.149816 6.334947 9.624547 1.081753 33 H 3.230629 2.148021 6.151669 12.269052 3.144841 34 H 3.229008 5.002061 1.921694 8.162673 4.361392 35 H 5.082052 6.130176 3.320910 10.942715 6.139864 36 H 6.876783 8.915201 3.348993 7.712113 8.177484 37 H 6.891960 9.104683 4.071568 5.633663 8.093829 38 H 8.079692 10.312220 5.833897 3.489092 9.114813 39 H 6.608001 8.650390 4.888181 3.492866 7.456564 40 H 5.101110 7.181660 2.519353 5.646940 6.183429 41 H 4.195566 4.527643 4.927262 10.708769 4.579667 42 H 7.135897 6.242019 8.279488 14.920584 7.138381 43 H 6.722912 6.104806 7.446189 14.699344 6.989616 44 H 3.256577 3.959819 4.084378 10.971975 4.115712 45 H 2.511936 4.184315 2.758651 9.215210 3.742741 46 H 5.628506 6.944564 2.986743 9.629660 6.651281 47 H 6.629795 7.911759 3.467921 10.535648 7.733247 48 H 6.080012 6.931679 4.176794 11.319267 6.978182 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374600 1.552438 0.000000 14 C 4.788021 2.542724 1.564091 0.000000 15 C 5.879774 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204304 4.782152 4.813014 3.912257 4.670203 18 C 6.661863 4.379521 4.266506 3.668016 4.343729 19 C 10.360928 8.962787 8.925031 8.915561 9.256353 20 C 7.374864 5.359820 5.279502 4.930516 5.474339 21 C 8.368736 6.405259 6.525921 6.142995 6.763843 22 C 9.246653 7.484606 7.592210 7.340618 7.878807 23 C 9.242912 7.673301 7.625209 7.538688 7.927441 24 C 8.352189 6.826714 6.592810 6.594152 6.866880 25 C 7.375554 5.627583 5.337018 5.232400 5.557433 26 C 3.298165 2.514032 1.523567 2.534569 2.995633 27 C 3.710394 3.580682 2.532167 3.620004 3.662516 28 C 4.375660 4.720968 3.806714 4.767384 4.656429 29 C 4.688524 5.079993 4.350247 5.121796 5.096047 30 C 4.363244 4.392022 3.848214 4.420223 4.637412 31 C 3.672801 3.108369 2.562050 3.123246 3.615748 32 H 3.129313 4.453988 5.212207 6.623387 7.622729 33 H 1.081193 2.858399 3.576233 4.862503 5.899878 34 H 4.366785 2.653892 1.922022 2.480057 3.073655 35 H 4.908384 2.738590 2.167764 1.093678 2.154428 36 H 8.123985 5.740240 5.872315 4.948580 5.669753 37 H 8.615888 6.560172 6.818617 6.309548 7.041513 38 H 10.087231 8.347756 8.555192 8.272379 8.857746 39 H 8.597736 7.282562 6.933638 7.070185 7.209460 40 H 6.820371 5.136494 4.617552 4.606837 4.785555 41 H 3.993791 3.820293 2.723204 3.860303 3.814276 42 H 5.520900 6.127853 5.434079 6.172878 6.060658 43 H 5.014866 5.072944 4.697425 5.095098 5.350760 44 H 2.726356 1.091399 2.187958 2.814948 4.224995 45 H 3.301554 1.091499 2.176595 2.730012 4.173125 46 H 6.055751 4.217259 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752083 10.290043 6.760422 27 C 4.869611 7.232942 6.550393 10.525408 7.367877 28 C 6.123987 8.525267 7.902972 11.860791 8.747644 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959616 12.727804 9.090936 31 C 4.526454 6.850060 6.606926 11.486450 7.762237 32 H 6.751979 7.919937 7.032505 8.868959 7.123454 33 H 5.723515 7.622183 7.212805 11.277788 8.073481 34 H 2.436185 4.184681 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032292 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761656 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513101 8.771917 8.661001 13.621292 9.867023 44 H 3.381925 5.137865 5.005713 9.878824 6.125896 45 H 2.550381 3.917350 3.530031 8.124271 4.475609 46 H 2.764064 4.794657 4.184801 8.566124 5.079879 47 H 2.689893 4.481076 4.392492 9.426409 5.577315 48 H 3.434239 5.704170 5.400073 10.234683 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033777 9.075261 9.029449 7.920554 6.709402 27 C 8.700375 9.608574 9.363335 8.141105 7.055680 28 C 10.083187 10.991814 10.722637 9.478810 8.417620 29 C 10.843162 11.851453 11.708760 10.519754 9.377257 30 C 10.324449 11.432523 11.452550 10.358159 9.126901 31 C 8.970367 10.102097 10.183129 9.140829 7.877979 32 H 7.902006 8.349421 8.074904 7.306867 6.800024 33 H 9.095437 10.057637 10.110040 9.201423 8.145117 34 H 5.110577 6.003483 5.847817 4.729488 3.537605 35 H 6.800734 8.070153 8.398355 7.541223 6.166400 36 H 2.928706 4.249049 5.271935 5.285648 4.289516 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253187 9.046736 8.670193 7.395968 6.411849 42 H 11.920650 12.917988 12.746563 11.537075 10.416430 43 H 11.053949 12.214240 12.317443 11.269091 10.005225 44 H 7.092575 8.250090 8.560372 7.781441 6.545140 45 H 5.418979 6.519384 6.815961 6.094616 4.903521 46 H 6.435288 7.421494 7.300183 6.144106 4.914718 47 H 6.773058 7.928164 8.083020 7.119448 5.808724 48 H 7.826868 8.928787 8.928319 7.816191 6.534861 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632356 5.619138 6.445083 7.211822 7.222884 33 H 3.133946 3.638440 4.047234 4.051554 3.593586 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760412 4.038208 4.995286 5.051054 4.097994 36 H 7.295014 8.309026 9.596138 10.023515 9.207202 37 H 8.337194 9.144818 10.514359 11.160479 10.517371 38 H 10.054505 10.633254 12.018603 12.848773 12.383762 39 H 8.143524 8.179315 9.463115 10.596744 10.577007 40 H 5.888134 6.118060 7.457746 8.466631 8.308284 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976795 4.043477 45 H 3.459559 4.486998 5.711448 6.133493 5.428808 46 H 3.321164 3.652279 4.735099 5.441107 5.223925 47 H 4.005068 4.724222 5.637666 5.959450 5.405800 48 H 2.663181 3.187432 3.925587 4.235474 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483080 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432177 4.992602 4.943479 0.000000 35 H 2.826886 7.117660 4.779481 3.483022 0.000000 36 H 7.847485 8.722834 8.547666 5.226739 5.203740 37 H 9.140230 8.363620 9.278230 5.640301 6.814242 38 H 11.037455 9.107758 10.902351 7.027937 8.939602 39 H 9.436732 7.355970 9.471082 5.015981 8.079451 40 H 7.118473 6.432077 7.550287 2.749096 5.623587 41 H 3.368667 5.273171 4.193604 3.168536 4.519165 42 H 3.389583 7.994753 4.818575 6.929466 6.058259 43 H 2.135477 8.013873 4.107961 6.553553 4.569803 44 H 2.800647 5.152354 2.688986 3.638212 2.564082 45 H 4.101928 4.590907 3.792126 2.551068 3.022428 46 H 4.247332 7.394410 6.229625 2.649469 3.061933 47 H 4.426933 8.580167 6.823551 3.884172 2.514479 48 H 3.065672 7.872799 5.720519 3.745643 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306854 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300255 4.958166 4.303582 0.000000 40 H 4.761551 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808577 10.093142 7.332176 5.429178 42 H 11.086561 12.243692 13.920556 11.572738 9.485718 43 H 9.717750 11.163469 13.134142 11.540348 9.228536 44 H 6.028962 7.106468 9.059761 8.294957 6.099175 45 H 4.822907 5.523272 7.340181 6.664968 4.587905 46 H 5.806159 6.871089 8.446836 6.371394 4.035797 47 H 5.371782 6.958758 8.857338 7.538849 5.152528 48 H 6.700823 8.106799 9.918425 8.081793 5.696710 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976520 4.522266 0.000000 45 H 4.562973 7.192362 6.079099 1.773114 0.000000 46 H 3.491171 6.396890 6.059441 4.762528 4.399947 47 H 4.892507 6.874094 5.986097 4.910843 4.820452 48 H 3.549988 5.132955 4.547082 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917441404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000020 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2657 4. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3290 3009. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000129 -0.000000267 -0.000000398 2 9 0.000000166 0.000000399 0.000000267 3 9 0.000000417 0.000001056 0.000000295 4 8 0.000000041 0.000000138 0.000000166 5 7 -0.000000024 -0.000000000 0.000000573 6 7 -0.000000140 0.000000075 0.000000521 7 7 0.000000049 0.000000334 0.000000940 8 7 -0.000000219 -0.000000131 -0.000000347 9 7 -0.000000348 -0.000001104 -0.000000498 10 6 -0.000000103 -0.000000081 0.000000813 11 6 -0.000000097 0.000000209 0.000000818 12 6 -0.000000025 0.000000008 0.000000320 13 6 0.000000014 0.000000261 0.000000072 14 6 0.000000088 0.000000238 -0.000000102 15 6 0.000000208 0.000000301 -0.000000384 16 6 0.000000219 -0.000000281 -0.000000177 17 6 -0.000000192 -0.000000595 -0.000000358 18 6 -0.000000033 -0.000000416 -0.000000535 19 6 -0.000000422 -0.000000935 -0.000000576 20 6 -0.000000198 -0.000000588 -0.000000340 21 6 -0.000000278 -0.000000867 -0.000000403 22 6 -0.000000294 -0.000000982 -0.000000472 23 6 -0.000000262 -0.000000867 -0.000000386 24 6 -0.000000194 -0.000000609 -0.000000409 25 6 -0.000000116 -0.000000474 -0.000000442 26 6 0.000000145 0.000000500 0.000000176 27 6 0.000000212 0.000000676 0.000000212 28 6 0.000000288 0.000000918 0.000000316 29 6 0.000000348 0.000000986 0.000000358 30 6 0.000000335 0.000000796 0.000000324 31 6 0.000000250 0.000000536 0.000000308 32 1 -0.000000133 -0.000000005 0.000000879 33 1 0.000000010 0.000000406 0.000000737 34 1 0.000000077 0.000000076 -0.000000141 35 1 0.000000082 0.000000162 -0.000000131 36 1 -0.000000244 -0.000000723 -0.000000445 37 1 -0.000000327 -0.000000936 -0.000000432 38 1 -0.000000419 -0.000001160 -0.000000499 39 1 -0.000000148 -0.000000501 -0.000000442 40 1 -0.000000079 -0.000000270 -0.000000345 41 1 0.000000228 0.000000604 0.000000143 42 1 0.000000424 0.000001176 0.000000432 43 1 0.000000301 0.000000876 0.000000394 44 1 -0.000000018 0.000000095 0.000000348 45 1 -0.000000089 -0.000000119 0.000000187 46 1 0.000000165 0.000000320 -0.000000436 47 1 0.000000196 0.000000259 -0.000000567 48 1 0.000000264 0.000000504 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001176 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000033 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -1.00D-11 DEPred=-5.89D-12 R= 1.70D+00 Trust test= 1.70D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.43292763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 0.00000 0.00000 -0.00000 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D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 -0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57247 0.00000 0.00000 0.00000 0.00000 -1.57246 D15 2.56492 -0.00000 0.00000 0.00001 0.00001 2.56493 D16 0.52384 0.00000 0.00000 0.00001 0.00001 0.52385 D17 1.52623 0.00000 0.00000 0.00001 0.00001 1.52624 D18 -0.61957 0.00000 0.00000 0.00001 0.00001 -0.61956 D19 -2.66064 0.00000 0.00000 0.00001 0.00001 -2.66063 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D30 0.91530 0.00000 0.00000 -0.00000 -0.00000 0.91530 D31 3.03274 -0.00000 0.00000 -0.00000 -0.00000 3.03274 D32 -1.13711 -0.00000 0.00000 -0.00000 -0.00000 -1.13711 D33 3.04566 0.00000 0.00000 -0.00000 -0.00000 3.04566 D34 -1.12008 -0.00000 0.00000 -0.00000 -0.00000 -1.12008 D35 0.99326 0.00000 0.00000 -0.00000 -0.00000 0.99325 D36 -1.14883 0.00000 0.00000 -0.00000 -0.00000 -1.14883 D37 0.96861 -0.00000 0.00000 -0.00000 -0.00000 0.96861 D38 3.08195 -0.00000 0.00000 -0.00000 -0.00000 3.08195 D39 -1.04907 -0.00000 0.00000 -0.00000 -0.00000 -1.04907 D40 1.07927 0.00000 0.00000 -0.00000 -0.00000 1.07927 D41 -3.13973 -0.00000 0.00000 0.00000 0.00000 -3.13973 D42 3.12177 -0.00000 0.00000 -0.00000 -0.00000 3.12177 D43 -1.03307 0.00000 0.00000 -0.00000 -0.00000 -1.03307 D44 1.03112 -0.00000 0.00000 -0.00000 -0.00000 1.03112 D45 1.01597 0.00000 0.00000 -0.00000 -0.00000 1.01597 D46 -3.13888 0.00000 0.00000 -0.00000 -0.00000 -3.13888 D47 -1.07469 0.00000 0.00000 0.00000 0.00000 -1.07469 D48 -0.01481 -0.00000 0.00000 -0.00000 -0.00000 -0.01481 D49 -3.13958 0.00000 0.00000 0.00000 0.00000 -3.13958 D50 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 D51 -1.05800 0.00000 0.00000 0.00000 0.00000 -1.05800 D52 -2.11352 -0.00000 0.00000 -0.00000 -0.00000 -2.11352 D53 1.04489 -0.00000 0.00000 0.00000 0.00000 1.04489 D54 1.00530 -0.00000 0.00000 0.00000 0.00000 1.00530 D55 3.10089 -0.00000 0.00000 0.00000 0.00000 3.10089 D56 -1.09044 -0.00000 0.00000 0.00000 0.00000 -1.09044 D57 -1.13255 0.00000 0.00000 0.00000 0.00000 -1.13255 D58 0.96304 0.00000 0.00000 0.00000 0.00000 0.96304 D59 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D60 3.08475 -0.00000 0.00000 0.00000 0.00000 3.08475 D61 -1.10285 -0.00000 0.00000 0.00000 0.00000 -1.10285 D62 0.98900 -0.00000 0.00000 0.00000 0.00000 0.98900 D63 2.36158 -0.00000 0.00000 -0.00000 -0.00000 2.36158 D64 -0.80685 -0.00000 0.00000 0.00000 0.00000 -0.80685 D65 -1.77326 -0.00000 0.00000 -0.00000 -0.00000 -1.77326 D66 1.34150 0.00000 0.00000 0.00000 0.00000 1.34151 D67 0.30085 -0.00000 0.00000 -0.00000 -0.00000 0.30085 D68 -2.86758 0.00000 0.00000 0.00000 0.00000 -2.86757 D69 -0.01272 0.00000 0.00000 -0.00000 -0.00000 -0.01272 D70 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D71 3.10374 0.00000 0.00000 -0.00000 -0.00000 3.10374 D72 -0.02226 -0.00000 0.00000 -0.00000 -0.00000 -0.02226 D73 2.87518 -0.00000 0.00000 -0.00002 -0.00002 2.87516 D74 -0.26813 -0.00000 0.00000 -0.00001 -0.00001 -0.26815 D75 -0.28280 -0.00000 0.00000 -0.00001 -0.00001 -0.28282 D76 2.85707 -0.00000 0.00000 -0.00001 -0.00001 2.85705 D77 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D78 -0.03126 -0.00000 0.00000 -0.00000 -0.00000 -0.03126 D79 -0.01059 0.00000 0.00000 -0.00000 -0.00000 -0.01059 D80 3.11204 -0.00000 0.00000 -0.00000 -0.00000 3.11204 D81 -3.13241 0.00000 0.00000 0.00000 0.00000 -3.13240 D82 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D85 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.356022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974688 6.690759 2 9 0 -2.005712 10.809887 2.800686 3 9 0 2.376883 9.376349 -0.045205 4 8 0 1.082203 8.429154 4.468245 5 7 0 1.113723 11.197462 5.094419 6 7 0 2.110729 10.925698 5.960573 7 7 0 2.709669 12.600570 4.564312 8 7 0 -0.487484 7.381424 6.489829 9 7 0 3.762025 4.214170 11.976210 10 6 0 3.041270 11.791811 5.602529 11 6 0 1.488457 12.192840 4.270748 12 6 0 -0.111225 10.433391 5.111896 13 6 0 -0.056027 9.193826 4.178892 14 6 0 -1.351086 8.339117 4.375553 15 6 0 -1.359637 7.114138 3.454087 16 6 0 -1.472871 7.892048 5.805470 17 6 0 -2.183145 7.278340 8.048179 18 6 0 -0.863338 7.033937 7.768626 19 6 0 2.979137 4.695373 11.264642 20 6 0 0.124100 6.441114 8.680365 21 6 0 -0.114183 6.366109 10.060064 22 6 0 0.815961 5.792552 10.910350 23 6 0 2.015209 5.286093 10.390444 24 6 0 2.268729 5.363306 9.014988 25 6 0 1.329037 5.936196 8.173046 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179772 9.297357 1.971190 28 6 0 1.290969 9.730395 0.659124 29 6 0 0.322973 10.513907 0.051134 30 6 0 -0.795759 10.871927 0.795770 31 6 0 -0.904813 10.438426 2.106544 32 1 0 3.992242 11.844984 6.115378 33 1 0 0.847741 12.585389 3.493337 34 1 0 0.913499 7.994712 5.326201 35 1 0 -2.211899 8.970711 4.138445 36 1 0 -2.733201 7.070674 8.954773 37 1 0 -1.027585 6.775014 10.479590 38 1 0 0.624877 5.741280 11.976805 39 1 0 3.197434 4.972022 8.613620 40 1 0 1.520208 5.990303 7.107171 41 1 0 1.956274 8.687228 2.415416 42 1 0 0.444783 10.833878 -0.977524 43 1 0 -1.585663 11.482757 0.372739 44 1 0 -0.939446 11.086307 4.831000 45 1 0 -0.257530 10.108586 6.143625 46 1 0 -0.475114 6.499508 3.636286 47 1 0 -2.250843 6.507577 3.634404 48 1 0 -1.360415 7.421571 2.405469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436661 3.891312 5.597121 2.838418 0.000000 6 N 5.915078 5.190702 6.208115 3.085067 1.348369 7 N 7.622595 5.343383 5.635068 4.478681 2.190152 8 N 2.553890 5.260147 7.408846 2.765585 4.367285 9 N 9.343899 12.687021 13.156030 9.017598 10.155733 10 C 7.197944 5.855470 6.178411 4.053641 2.080111 11 C 6.593030 4.035202 5.229662 3.790696 1.345227 12 C 4.083231 3.012063 5.822689 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713295 3.808268 5.596805 2.953027 5.047944 16 C 1.735558 4.222136 7.159201 2.933438 4.256974 17 C 1.713547 6.327677 9.523569 4.980241 5.912154 18 C 2.541054 6.343757 8.777351 4.077288 5.328705 19 C 8.184603 11.570417 12.255076 7.983138 9.155794 20 C 3.980310 7.628427 9.477669 4.755231 6.038312 21 C 4.696554 8.719152 10.834363 6.079140 7.036147 22 C 6.070422 9.944955 11.632036 6.965865 7.945235 23 C 6.760362 10.211981 11.214445 6.769179 7.987794 24 C 6.292555 9.303421 9.909758 5.610717 7.123361 25 C 4.977691 7.983462 8.970634 4.472283 6.099608 26 C 5.258509 2.373359 3.623314 2.355569 3.015538 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030659 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150462 30 C 6.916895 2.342547 3.606890 4.793846 4.714922 31 C 5.596669 1.353438 4.065411 3.682803 3.684837 32 H 7.980653 6.930661 6.830543 4.780090 3.122100 33 H 6.782821 3.431379 5.015724 4.275477 2.135545 34 H 4.110055 4.777576 5.736063 0.976365 3.217362 35 H 2.840965 2.283568 6.222893 3.354573 4.114860 36 H 2.448669 7.237662 10.603240 6.044147 6.836047 37 H 4.420603 8.729405 11.363479 6.582071 7.289946 38 H 6.768008 10.807957 12.681166 7.988259 8.796370 39 H 7.118212 9.743901 9.749187 5.797422 7.448673 40 H 4.920739 7.362494 7.959628 3.619913 5.597402 41 H 6.556614 4.511258 2.589683 2.246043 3.766726 42 H 8.865273 4.503374 2.593573 5.987103 6.119491 43 H 7.356766 2.554236 4.507039 5.763260 5.446315 44 H 4.151766 2.309871 6.139981 3.358440 2.072980 45 H 3.489192 3.837083 6.765939 2.724386 2.041279 46 H 4.206827 4.649766 5.473891 2.615517 5.169268 47 H 3.464307 4.389196 6.571546 3.936616 5.953736 48 H 4.608592 3.471785 4.877946 3.352112 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416298 0.000000 9 N 9.162930 11.241681 7.628250 0.000000 10 C 1.320702 1.357182 5.717597 9.927937 0.000000 11 C 2.201903 1.320524 5.654943 11.322651 2.084633 12 C 2.428929 3.599160 3.369684 10.039899 3.467600 13 C 3.296755 4.404943 2.968397 10.008629 4.285967 14 C 4.602918 5.889426 2.476519 10.046346 5.720083 15 C 5.731832 6.920461 3.169830 10.357017 6.772326 16 C 4.697796 6.419057 1.303868 8.888698 5.968820 17 C 6.008218 8.025154 2.305287 7.756521 7.324421 18 C 5.221105 7.349926 1.377438 6.859215 6.524976 19 C 8.228258 10.366251 6.483145 1.162239 9.078701 20 C 5.608517 7.846398 2.461030 5.390396 6.827365 21 C 6.522724 8.777582 3.730523 4.829850 7.698361 22 C 7.247476 9.497760 4.874884 3.508082 8.313608 23 C 7.172032 9.376976 5.086127 2.591339 8.142562 24 C 6.347805 8.507699 4.248052 3.509883 7.318974 25 C 5.513730 7.703440 2.867343 4.832066 6.620236 26 C 4.032515 4.368330 4.425231 11.345274 4.659873 27 C 4.408328 4.469462 5.183497 11.515522 4.782688 28 C 5.496009 5.049862 6.532816 12.830093 5.634735 29 C 6.187658 5.515365 7.205976 13.918376 6.311906 30 C 5.926699 5.429378 6.685877 13.787725 6.218835 31 C 4.917771 4.876471 5.360281 12.567062 5.442897 32 H 2.099795 2.149816 6.334945 9.624535 1.081753 33 H 3.230629 2.148021 6.151669 12.269046 3.144841 34 H 3.229004 5.002062 1.921694 8.162672 4.361390 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876780 8.915197 3.348994 7.712111 8.177481 37 H 6.891931 9.104652 4.071565 5.633663 8.093798 38 H 8.079666 10.312190 5.833895 3.489092 9.114784 39 H 6.608014 8.650408 4.888183 3.492866 7.456580 40 H 5.101130 7.181684 2.519356 5.646940 6.183452 41 H 4.195563 4.527649 4.927262 10.708770 4.579666 42 H 7.135895 6.242024 8.279488 14.920584 7.138380 43 H 6.722910 6.104807 7.446188 14.699342 6.989615 44 H 3.256577 3.959817 4.084378 10.971970 4.115712 45 H 2.511938 4.184314 2.758649 9.215205 3.742742 46 H 5.628504 6.944569 2.986744 9.629665 6.651281 47 H 6.629794 7.911761 3.467924 10.535655 7.733246 48 H 6.080009 6.931682 4.176795 11.319271 6.978182 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374603 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204301 4.782150 4.813013 3.912257 4.670204 18 C 6.661859 4.379518 4.266505 3.668016 4.343730 19 C 10.360921 8.962782 8.925029 8.915562 9.256357 20 C 7.374859 5.359816 5.279500 4.930516 5.474342 21 C 8.368718 6.405245 6.525914 6.142992 6.763848 22 C 9.246634 7.484593 7.592203 7.340617 7.878811 23 C 9.242906 7.673296 7.625207 7.538688 7.927445 24 C 8.352195 6.826718 6.592814 6.594154 6.866882 25 C 7.375563 5.627589 5.337023 5.232403 5.557435 26 C 3.298170 2.514032 1.523566 2.534569 2.995633 27 C 3.710401 3.580682 2.532167 3.620004 3.662516 28 C 4.375667 4.720967 3.806714 4.767384 4.656429 29 C 4.688530 5.079993 4.350247 5.121795 5.096047 30 C 4.363247 4.392021 3.848213 4.420222 4.637411 31 C 3.672804 3.108368 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212206 6.623386 7.622728 33 H 1.081194 2.858399 3.576238 4.862506 5.899885 34 H 4.366787 2.653892 1.922023 2.480059 3.073657 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123981 5.740238 5.872314 4.948580 5.669755 37 H 8.615859 6.560151 6.818605 6.309544 7.041517 38 H 10.087205 8.347738 8.555182 8.272377 8.857751 39 H 8.597753 7.282572 6.933646 7.070189 7.209462 40 H 6.820393 5.136509 4.617563 4.606841 4.785554 41 H 3.993798 3.820294 2.723205 3.860303 3.814277 42 H 5.520905 6.127852 5.434079 6.172877 6.060658 43 H 5.014868 5.072943 4.697424 5.095098 5.350759 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055756 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290041 6.760420 27 C 4.869611 7.232941 6.550392 10.525408 7.367876 28 C 6.123986 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983443 8.548521 12.909427 9.544151 30 C 5.868156 8.211951 7.959614 12.727802 9.090934 31 C 4.526454 6.850058 6.606924 11.486448 7.762235 32 H 6.751978 7.919935 7.032501 8.868948 7.123447 33 H 5.723517 7.622180 7.212802 11.277782 8.073477 34 H 2.436186 4.184682 3.169492 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603661 2.938675 37 H 4.826328 2.738689 2.728249 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881280 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887107 7.130762 6.272196 9.761657 6.903005 42 H 7.638113 10.050432 9.625273 13.927484 10.614803 43 H 6.513100 8.771915 8.660999 13.621289 9.867021 44 H 3.381926 5.137864 5.005711 9.878820 6.125893 45 H 2.550381 3.917347 3.530028 8.124266 4.475605 46 H 2.764064 4.794659 4.184803 8.566129 5.079882 47 H 2.689894 4.481079 4.392496 9.426415 5.577320 48 H 3.434239 5.704171 5.400074 10.234687 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033770 9.075255 9.029448 7.920558 6.709407 27 C 8.700369 9.608569 9.363335 8.141110 7.055685 28 C 10.083182 10.991810 10.722637 9.478816 8.417625 29 C 10.843156 11.851447 11.708759 10.519759 9.377263 30 C 10.324442 11.432516 11.452549 10.358163 9.126905 31 C 8.970359 10.102089 10.183127 9.140832 7.877982 32 H 7.901984 8.349398 8.074894 7.306873 6.800032 33 H 9.095419 10.057620 10.110035 9.201430 8.145127 34 H 5.110572 6.003478 5.847816 4.729492 3.537610 35 H 6.800731 8.070150 8.398354 7.541225 6.166402 36 H 2.928708 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253183 9.046732 8.670194 7.395974 6.411856 42 H 11.920644 12.917983 12.746563 11.537081 10.416435 43 H 11.053941 12.214232 12.317441 11.269094 10.005228 44 H 7.092563 8.250079 8.560368 7.781445 6.545146 45 H 5.418965 6.519371 6.815956 6.094620 4.903527 46 H 6.435293 7.421501 7.300188 6.144109 4.914720 47 H 6.773067 7.928174 8.083026 7.119450 5.808725 48 H 7.826872 8.928791 8.928322 7.816194 6.534863 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632355 5.619136 6.445081 7.211820 7.222882 33 H 3.133955 3.638452 4.047246 4.051565 3.593593 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995286 5.051054 4.097994 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337182 9.144808 10.514349 11.160467 10.517358 38 H 10.054496 10.633246 12.018595 12.848764 12.383751 39 H 8.143533 8.179325 9.463125 10.596754 10.577016 40 H 5.888145 6.118072 7.457758 8.466642 8.308293 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983709 4.921158 4.976792 4.043474 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005067 4.724222 5.637666 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235473 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483078 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432176 4.992600 4.943483 0.000000 35 H 2.826885 7.117659 4.779483 3.483023 0.000000 36 H 7.847484 8.722831 8.547661 5.226739 5.203741 37 H 9.140217 8.363588 9.278202 5.640292 6.814236 38 H 11.037445 9.107726 10.902327 7.027930 8.939598 39 H 9.436739 7.355987 9.471099 5.015988 8.079455 40 H 7.118483 6.432099 7.550309 2.749110 5.623592 41 H 3.368667 5.273169 4.193616 3.168537 4.519165 42 H 3.389583 7.994752 4.818585 6.929466 6.058258 43 H 2.135477 8.013871 4.107966 6.553553 4.569802 44 H 2.800644 5.152355 2.688982 3.638212 2.564082 45 H 4.101926 4.590908 3.792124 2.551069 3.022427 46 H 4.247332 7.394409 6.229633 2.649471 3.061933 47 H 4.426932 8.580166 6.823556 3.884174 2.514479 48 H 3.065672 7.872798 5.720526 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306861 0.000000 38 H 4.709209 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761546 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808568 10.093135 7.332187 5.429191 42 H 11.086560 12.243681 13.920547 11.572748 9.485729 43 H 9.717748 11.163455 13.134131 11.540355 9.228545 44 H 6.028962 7.106447 9.059744 8.294967 6.099189 45 H 4.822904 5.523249 7.340163 6.664979 4.587922 46 H 5.806160 6.871095 8.446843 6.371396 4.035795 47 H 5.371785 6.958769 8.857349 7.538849 5.152524 48 H 6.700825 8.106802 9.918429 8.081796 5.696711 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976517 4.522262 0.000000 45 H 4.562974 7.192361 6.079096 1.773114 0.000000 46 H 3.491173 6.396891 6.059441 4.762528 4.399948 47 H 4.892508 6.874093 5.986095 4.910842 4.820451 48 H 3.549987 5.132954 4.547082 4.414827 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918826477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000016 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2792 367. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000003 -0.000000365 -0.000000310 2 9 0.000000130 0.000000429 0.000000203 3 9 0.000000376 0.000001064 0.000000323 4 8 0.000000108 0.000000261 -0.000000061 5 7 -0.000000100 0.000000143 0.000000524 6 7 -0.000000061 -0.000000125 0.000000633 7 7 -0.000000098 0.000000144 0.000000917 8 7 0.000000099 -0.000000268 -0.000000238 9 7 -0.000000394 -0.000001082 -0.000000542 10 6 -0.000000121 0.000000165 0.000000775 11 6 0.000000093 0.000000285 0.000000718 12 6 -0.000000039 0.000000062 0.000000313 13 6 0.000000120 0.000000201 0.000000108 14 6 0.000000092 0.000000077 -0.000000197 15 6 0.000000177 0.000000328 -0.000000399 16 6 -0.000000210 0.000000040 -0.000000304 17 6 -0.000000152 -0.000000501 -0.000000454 18 6 -0.000000234 -0.000000478 -0.000000223 19 6 -0.000000235 -0.000001039 -0.000000406 20 6 -0.000000188 -0.000000594 -0.000000432 21 6 -0.000000303 -0.000000840 -0.000000425 22 6 -0.000000411 -0.000000961 -0.000000454 23 6 -0.000000295 -0.000000846 -0.000000500 24 6 -0.000000161 -0.000000577 -0.000000470 25 6 -0.000000138 -0.000000457 -0.000000383 26 6 0.000000205 0.000000477 0.000000179 27 6 0.000000271 0.000000649 0.000000190 28 6 0.000000349 0.000000900 0.000000273 29 6 0.000000357 0.000000981 0.000000376 30 6 0.000000276 0.000000824 0.000000346 31 6 0.000000141 0.000000621 0.000000222 32 1 -0.000000163 -0.000000027 0.000000882 33 1 0.000000043 0.000000351 0.000000797 34 1 -0.000000023 0.000000008 0.000000030 35 1 0.000000099 0.000000170 -0.000000095 36 1 -0.000000207 -0.000000721 -0.000000549 37 1 -0.000000335 -0.000000975 -0.000000423 38 1 -0.000000425 -0.000001199 -0.000000473 39 1 -0.000000123 -0.000000485 -0.000000428 40 1 -0.000000035 -0.000000257 -0.000000392 41 1 0.000000228 0.000000596 0.000000165 42 1 0.000000424 0.000001174 0.000000433 43 1 0.000000308 0.000000869 0.000000389 44 1 -0.000000025 0.000000068 0.000000392 45 1 -0.000000095 -0.000000157 0.000000287 46 1 0.000000221 0.000000299 -0.000000426 47 1 0.000000196 0.000000260 -0.000000562 48 1 0.000000263 0.000000508 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001199 RMS 0.000000452 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 0.000000033 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= -2.50D-11 DEPred=-3.36D-12 R= 7.45D+00 Trust test= 7.45D+00 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.80862382D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 -0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 -0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 -0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 -0.00000 0.00000 -0.00000 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0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.984002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974695 6.690764 2 9 0 -2.005713 10.809888 2.800683 3 9 0 2.376882 9.376342 -0.045205 4 8 0 1.082203 8.429158 4.468247 5 7 0 1.113725 11.197466 5.094416 6 7 0 2.110728 10.925707 5.960575 7 7 0 2.709675 12.600566 4.564302 8 7 0 -0.487485 7.381429 6.489833 9 7 0 3.762025 4.214161 11.976206 10 6 0 3.041271 11.791815 5.602526 11 6 0 1.488463 12.192835 4.270737 12 6 0 -0.111224 10.433396 5.111895 13 6 0 -0.056027 9.193829 4.178893 14 6 0 -1.351086 8.339121 4.375556 15 6 0 -1.359638 7.114140 3.454093 16 6 0 -1.472871 7.892055 5.805474 17 6 0 -2.183145 7.278345 8.048183 18 6 0 -0.863339 7.033941 7.768630 19 6 0 2.979137 4.695366 11.264639 20 6 0 0.124099 6.441115 8.680367 21 6 0 -0.114192 6.366087 10.060063 22 6 0 0.815952 5.792528 10.910347 23 6 0 2.015209 5.286088 10.390443 24 6 0 2.268738 5.363323 9.014989 25 6 0 1.329045 5.936215 8.173049 26 6 0 0.063084 9.648904 2.729764 27 6 0 1.179771 9.297355 1.971190 28 6 0 1.290968 9.730390 0.659123 29 6 0 0.322972 10.513901 0.051132 30 6 0 -0.795760 10.871923 0.795766 31 6 0 -0.904814 10.438425 2.106542 32 1 0 3.992241 11.844991 6.115378 33 1 0 0.847750 12.585379 3.493321 34 1 0 0.913497 7.994716 5.326203 35 1 0 -2.211899 8.970715 4.138448 36 1 0 -2.733201 7.070680 8.954777 37 1 0 -1.027601 6.774976 10.479589 38 1 0 0.624861 5.741238 11.976800 39 1 0 3.197449 4.972055 8.613623 40 1 0 1.520223 5.990339 7.107176 41 1 0 1.956272 8.687226 2.415418 42 1 0 0.444783 10.833869 -0.977527 43 1 0 -1.585663 11.482752 0.372734 44 1 0 -0.939445 11.086312 4.830999 45 1 0 -0.257528 10.108592 6.143625 46 1 0 -0.475115 6.499511 3.636291 47 1 0 -2.250843 6.507579 3.634412 48 1 0 -1.360418 7.421571 2.405474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240740 4.790052 0.000000 5 N 5.436662 3.891314 5.597121 2.838417 0.000000 6 N 5.915077 5.190705 6.208120 3.085071 1.348369 7 N 7.622597 5.343385 5.635062 4.478675 2.190152 8 N 2.553890 5.260150 7.408845 2.765585 4.367287 9 N 9.343900 12.687027 13.156027 9.017599 10.155741 10 C 7.197944 5.855473 6.178413 4.053640 2.080111 11 C 6.593032 4.035204 5.229654 3.790689 1.345227 12 C 4.083232 3.012065 5.822690 2.419819 1.443817 13 C 4.030935 2.883121 4.878049 1.401433 2.494205 14 C 2.844725 3.002242 5.875092 2.436718 3.842160 15 C 3.713295 3.808269 5.596804 2.953027 5.047943 16 C 1.735557 4.222137 7.159201 2.933438 4.256974 17 C 1.713547 6.327680 9.523569 4.980242 5.912156 18 C 2.541054 6.343760 8.777351 4.077289 5.328709 19 C 8.184604 11.570422 12.255073 7.983139 9.155802 20 C 3.980310 7.628431 9.477668 4.755232 6.038317 21 C 4.696554 8.719164 10.834368 6.079147 7.036168 22 C 6.070422 9.944966 11.632040 6.965871 7.945255 23 C 6.760363 10.211985 11.214443 6.769180 7.987801 24 C 6.292556 9.303419 9.909749 5.610710 7.123354 25 C 4.977692 7.983459 8.970626 4.472276 6.099598 26 C 5.258510 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645483 3.656409 28 C 7.586999 4.076727 1.341878 4.030659 4.674992 29 C 7.831497 3.615303 2.349865 4.943025 5.150463 30 C 6.916897 2.342547 3.606890 4.793846 4.714923 31 C 5.596670 1.353438 4.065411 3.682804 3.684839 32 H 7.980652 6.930664 6.830549 4.780092 3.122100 33 H 6.782824 3.431380 5.015708 4.275467 2.135545 34 H 4.110054 4.777577 5.736062 0.976366 3.217362 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237665 10.603240 6.044147 6.836050 37 H 4.420603 8.729423 11.363490 6.582084 7.289978 38 H 6.768008 10.807972 12.681174 7.988269 8.796398 39 H 7.118213 9.743894 9.749173 5.797410 7.448655 40 H 4.920741 7.362484 7.959613 3.619896 5.597376 41 H 6.556613 4.511258 2.589683 2.246042 3.766725 42 H 8.865274 4.503374 2.593572 5.987103 6.119492 43 H 7.356769 2.554236 4.507039 5.763261 5.446317 44 H 4.151766 2.309875 6.139983 3.358440 2.072981 45 H 3.489193 3.837086 6.765938 2.724384 2.041279 46 H 4.206827 4.649766 5.473889 2.615517 5.169267 47 H 3.464306 4.389198 6.571546 3.936616 5.953736 48 H 4.608591 3.471784 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416298 0.000000 9 N 9.162939 11.241688 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927946 0.000000 11 C 2.201903 1.320524 5.654943 11.322658 2.084632 12 C 2.428929 3.599160 3.369686 10.039906 3.467600 13 C 3.296758 4.404940 2.968398 10.008631 4.285967 14 C 4.602920 5.889425 2.476519 10.046346 5.720084 15 C 5.731835 6.920458 3.169828 10.357013 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968819 17 C 6.008219 8.025157 2.305286 7.756522 7.324423 18 C 5.221109 7.349929 1.377438 6.859216 6.524979 19 C 8.228267 10.366258 6.483146 1.162239 9.078710 20 C 5.608523 7.846402 2.461030 5.390397 6.827370 21 C 6.522746 8.777605 3.730525 4.829850 7.698384 22 C 7.247498 9.497782 4.874885 3.508083 8.313631 23 C 7.172040 9.376982 5.086128 2.591339 8.142569 24 C 6.347797 8.507686 4.248050 3.509884 7.318963 25 C 5.513719 7.703425 2.867340 4.832066 6.620223 26 C 4.032519 4.368327 4.425232 11.345275 4.659875 27 C 4.408333 4.469456 5.183497 11.515521 4.782690 28 C 5.496015 5.049857 6.532816 12.830092 5.634738 29 C 6.187663 5.515363 7.205976 13.918376 6.311909 30 C 5.926703 5.429378 6.685878 13.787727 6.218838 31 C 4.917775 4.876471 5.360282 12.567065 5.442900 32 H 2.099795 2.149816 6.334946 9.624545 1.081753 33 H 3.230629 2.148021 6.151669 12.269051 3.144841 34 H 3.229008 5.002059 1.921693 8.162674 4.361391 35 H 5.082051 6.130176 3.320910 10.942716 6.139864 36 H 6.876781 8.915201 3.348993 7.712113 8.177483 37 H 6.891964 9.104689 4.071569 5.633663 8.093833 38 H 8.079696 10.312224 5.833897 3.489092 9.114817 39 H 6.607995 8.650381 4.888180 3.492866 7.456556 40 H 5.101103 7.181651 2.519352 5.646940 6.183420 41 H 4.195568 4.527642 4.927262 10.708768 4.579668 42 H 7.135900 6.242021 8.279488 14.920584 7.138384 43 H 6.722914 6.104808 7.446189 14.699345 6.989619 44 H 3.256576 3.959819 4.084379 10.971976 4.115712 45 H 2.511936 4.184315 2.758651 9.215212 3.742740 46 H 5.628507 6.944563 2.986743 9.629660 6.651281 47 H 6.629796 7.911759 3.467921 10.535648 7.733246 48 H 6.080013 6.931679 4.176794 11.319267 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542724 1.564091 0.000000 15 C 5.879773 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204305 4.782153 4.813015 3.912257 4.670202 18 C 6.661863 4.379522 4.266507 3.668016 4.343728 19 C 10.360927 8.962788 8.925031 8.915562 9.256353 20 C 7.374863 5.359821 5.279502 4.930516 5.474338 21 C 8.368739 6.405262 6.525923 6.142995 6.763843 22 C 9.246655 7.484608 7.592211 7.340619 7.878806 23 C 9.242912 7.673302 7.625209 7.538688 7.927441 24 C 8.352185 6.826712 6.592809 6.594151 6.866880 25 C 7.375550 5.627581 5.337017 5.232400 5.557434 26 C 3.298165 2.514032 1.523567 2.534569 2.995633 27 C 3.710393 3.580682 2.532167 3.620004 3.662516 28 C 4.375660 4.720968 3.806714 4.767384 4.656429 29 C 4.688524 5.079994 4.350247 5.121796 5.096047 30 C 4.363245 4.392022 3.848214 4.420223 4.637412 31 C 3.672802 3.108369 2.562050 3.123246 3.615747 32 H 3.129313 4.453988 5.212207 6.623387 7.622729 33 H 1.081194 2.858399 3.576231 4.862503 5.899878 34 H 4.366783 2.653892 1.922022 2.480057 3.073655 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123986 5.740241 5.872315 4.948580 5.669752 37 H 8.615894 6.560177 6.818620 6.309549 7.041512 38 H 10.087236 8.347760 8.555194 8.272380 8.857745 39 H 8.597730 7.282559 6.933636 7.070185 7.209460 40 H 6.820363 5.136489 4.617549 4.606836 4.785556 41 H 3.993789 3.820293 2.723204 3.860303 3.814276 42 H 5.520900 6.127853 5.434079 6.172878 6.060658 43 H 5.014868 5.072944 4.697425 5.095099 5.350759 44 H 2.726357 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176595 2.730012 4.173125 46 H 6.055750 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861765 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451889 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752083 10.290043 6.760422 27 C 4.869611 7.232941 6.550393 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959617 12.727804 9.090936 31 C 4.526455 6.850060 6.606926 11.486451 7.762237 32 H 6.751978 7.919936 7.032503 8.868957 7.123452 33 H 5.723516 7.622185 7.212805 11.277788 8.073481 34 H 2.436185 4.184681 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826332 2.738686 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881283 4.631996 2.674342 3.407062 40 H 3.777508 4.032293 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761655 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513102 8.771917 8.661001 13.621292 9.867023 44 H 3.381926 5.137866 5.005715 9.878826 6.125897 45 H 2.550381 3.917351 3.530032 8.124272 4.475610 46 H 2.764064 4.794657 4.184800 8.566124 5.079879 47 H 2.689893 4.481076 4.392492 9.426408 5.577314 48 H 3.434239 5.704170 5.400072 10.234683 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033779 9.075262 9.029449 7.920553 6.709401 27 C 8.700376 9.608575 9.363335 8.141103 7.055678 28 C 10.083188 10.991815 10.722637 9.478808 8.417618 29 C 10.843163 11.851454 11.708760 10.519753 9.377256 30 C 10.324451 11.432524 11.452551 10.358158 9.126900 31 C 8.970369 10.102098 10.183130 9.140828 7.877977 32 H 7.902008 8.349422 8.074902 7.306861 6.800018 33 H 9.095440 10.057640 10.110040 9.201419 8.145113 34 H 5.110578 6.003484 5.847817 4.729487 3.537603 35 H 6.800735 8.070154 8.398355 7.541223 6.166399 36 H 2.928705 4.249048 5.271935 5.285649 4.289517 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253188 9.046736 8.670193 7.395966 6.411847 42 H 11.920652 12.917989 12.746563 11.537074 10.416428 43 H 11.053951 12.214242 12.317444 11.269090 10.005224 44 H 7.092579 8.250094 8.560374 7.781440 6.545139 45 H 5.418983 6.519387 6.815962 6.094615 4.903519 46 H 6.435287 7.421494 7.300183 6.144106 4.914719 47 H 6.773057 7.928163 8.083019 7.119449 5.808725 48 H 7.826868 8.928787 8.928319 7.816191 6.534861 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632358 5.619140 6.445086 7.211825 7.222886 33 H 3.133944 3.638437 4.047231 4.051553 3.593586 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760413 4.038208 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023516 9.207202 37 H 8.337196 9.144821 10.514361 11.160481 10.517374 38 H 10.054507 10.633256 12.018604 12.848775 12.383764 39 H 8.143522 8.179312 9.463112 10.596741 10.577005 40 H 5.888131 6.118056 7.457743 8.466628 8.308281 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736128 3.983711 4.921160 4.976795 4.043477 45 H 3.459559 4.486998 5.711448 6.133493 5.428808 46 H 3.321163 3.652279 4.735099 5.441107 5.223924 47 H 4.005068 4.724222 5.637666 5.959450 5.405800 48 H 2.663181 3.187433 3.925587 4.235473 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483082 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432177 4.992602 4.943477 0.000000 35 H 2.826886 7.117660 4.779481 3.483022 0.000000 36 H 7.847485 8.722832 8.547667 5.226739 5.203740 37 H 9.140233 8.363624 9.278237 5.640303 6.814243 38 H 11.037458 9.107761 10.902356 7.027938 8.939603 39 H 9.436730 7.355961 9.471076 5.015979 8.079451 40 H 7.118470 6.432067 7.550280 2.749092 5.623586 41 H 3.368667 5.273173 4.193601 3.168536 4.519165 42 H 3.389583 7.994757 4.818574 6.929466 6.058259 43 H 2.135477 8.013875 4.107962 6.553553 4.569803 44 H 2.800647 5.152354 2.688987 3.638212 2.564082 45 H 4.101927 4.590906 3.792127 2.551068 3.022427 46 H 4.247331 7.394410 6.229623 2.649469 3.061933 47 H 4.426932 8.580167 6.823550 3.884172 2.514479 48 H 3.065671 7.872800 5.720518 3.745643 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306852 0.000000 38 H 4.709206 2.457821 0.000000 39 H 6.300256 4.958166 4.303582 0.000000 40 H 4.761552 4.298864 4.957516 2.473737 0.000000 41 H 8.207776 8.808579 10.093143 7.332173 5.429174 42 H 11.086561 12.243694 13.920558 11.572735 9.485715 43 H 9.717751 11.163472 13.134145 11.540346 9.228534 44 H 6.028964 7.106473 9.059765 8.294955 6.099171 45 H 4.822908 5.523278 7.340186 6.664966 4.587901 46 H 5.806159 6.871088 8.446835 6.371395 4.035798 47 H 5.371782 6.958756 8.857336 7.538851 5.152530 48 H 6.700822 8.106799 9.918424 8.081794 5.696711 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976520 4.522266 0.000000 45 H 4.562973 7.192362 6.079099 1.773114 0.000000 46 H 3.491171 6.396889 6.059440 4.762528 4.399947 47 H 4.892507 6.874094 5.986096 4.910843 4.820451 48 H 3.549988 5.132955 4.547082 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917385867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000020 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2094 281. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3636 725. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000121 -0.000000287 -0.000000362 2 9 0.000000162 0.000000401 0.000000271 3 9 0.000000414 0.000001057 0.000000298 4 8 0.000000052 0.000000124 0.000000143 5 7 -0.000000029 0.000000068 0.000000496 6 7 -0.000000124 0.000000023 0.000000570 7 7 -0.000000052 0.000000281 0.000000941 8 7 -0.000000094 -0.000000175 -0.000000307 9 7 -0.000000358 -0.000001097 -0.000000509 10 6 -0.000000055 -0.000000040 0.000000796 11 6 -0.000000087 0.000000238 0.000000800 12 6 -0.000000017 0.000000030 0.000000309 13 6 0.000000053 0.000000240 0.000000087 14 6 0.000000102 0.000000232 -0.000000148 15 6 0.000000206 0.000000307 -0.000000375 16 6 0.000000102 -0.000000234 -0.000000244 17 6 -0.000000190 -0.000000570 -0.000000418 18 6 -0.000000124 -0.000000436 -0.000000415 19 6 -0.000000474 -0.000000905 -0.000000622 20 6 -0.000000178 -0.000000589 -0.000000371 21 6 -0.000000286 -0.000000861 -0.000000402 22 6 -0.000000214 -0.000001022 -0.000000482 23 6 -0.000000257 -0.000000861 -0.000000421 24 6 -0.000000210 -0.000000611 -0.000000335 25 6 -0.000000086 -0.000000498 -0.000000401 26 6 0.000000150 0.000000510 0.000000178 27 6 0.000000220 0.000000667 0.000000223 28 6 0.000000325 0.000000893 0.000000321 29 6 0.000000352 0.000000995 0.000000340 30 6 0.000000302 0.000000812 0.000000336 31 6 0.000000234 0.000000534 0.000000312 32 1 -0.000000127 -0.000000012 0.000000890 33 1 0.000000034 0.000000384 0.000000773 34 1 0.000000073 0.000000086 -0.000000147 35 1 0.000000070 0.000000173 -0.000000131 36 1 -0.000000221 -0.000000721 -0.000000468 37 1 -0.000000335 -0.000000925 -0.000000423 38 1 -0.000000416 -0.000001155 -0.000000500 39 1 -0.000000166 -0.000000498 -0.000000433 40 1 -0.000000077 -0.000000272 -0.000000366 41 1 0.000000224 0.000000607 0.000000140 42 1 0.000000427 0.000001179 0.000000423 43 1 0.000000297 0.000000878 0.000000397 44 1 -0.000000025 0.000000091 0.000000340 45 1 -0.000000108 -0.000000129 0.000000220 46 1 0.000000176 0.000000318 -0.000000432 47 1 0.000000193 0.000000261 -0.000000562 48 1 0.000000265 0.000000512 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001179 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000032 Search for a local minimum. Step number 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= 4.96D-11 DEPred=-4.98D-12 R=-9.95D+00 Trust test=-9.95D+00 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.80218805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 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D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.088820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974688 6.690759 2 9 0 -2.005712 10.809887 2.800686 3 9 0 2.376883 9.376349 -0.045205 4 8 0 1.082204 8.429154 4.468245 5 7 0 1.113723 11.197463 5.094419 6 7 0 2.110729 10.925699 5.960572 7 7 0 2.709668 12.600571 4.564311 8 7 0 -0.487484 7.381424 6.489829 9 7 0 3.762025 4.214169 11.976209 10 6 0 3.041270 11.791812 5.602528 11 6 0 1.488456 12.192840 4.270748 12 6 0 -0.111225 10.433391 5.111896 13 6 0 -0.056026 9.193826 4.178893 14 6 0 -1.351085 8.339117 4.375553 15 6 0 -1.359636 7.114138 3.454087 16 6 0 -1.472871 7.892048 5.805470 17 6 0 -2.183145 7.278340 8.048179 18 6 0 -0.863339 7.033937 7.768627 19 6 0 2.979136 4.695373 11.264642 20 6 0 0.124100 6.441114 8.680365 21 6 0 -0.114184 6.366109 10.060065 22 6 0 0.815961 5.792551 10.910350 23 6 0 2.015209 5.286092 10.390444 24 6 0 2.268729 5.363305 9.014988 25 6 0 1.329037 5.936196 8.173046 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179772 9.297357 1.971190 28 6 0 1.290969 9.730395 0.659124 29 6 0 0.322973 10.513907 0.051134 30 6 0 -0.795759 10.871927 0.795770 31 6 0 -0.904813 10.438426 2.106544 32 1 0 3.992242 11.844986 6.115376 33 1 0 0.847740 12.585389 3.493337 34 1 0 0.913500 7.994712 5.326201 35 1 0 -2.211899 8.970711 4.138445 36 1 0 -2.733201 7.070674 8.954773 37 1 0 -1.027585 6.775014 10.479591 38 1 0 0.624877 5.741279 11.976805 39 1 0 3.197434 4.972022 8.613620 40 1 0 1.520207 5.990303 7.107171 41 1 0 1.956274 8.687228 2.415416 42 1 0 0.444783 10.833878 -0.977524 43 1 0 -1.585663 11.482756 0.372739 44 1 0 -0.939446 11.086307 4.831000 45 1 0 -0.257530 10.108586 6.143625 46 1 0 -0.475114 6.499508 3.636286 47 1 0 -2.250842 6.507577 3.634404 48 1 0 -1.360414 7.421571 2.405469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907966 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436661 3.891311 5.597121 2.838418 0.000000 6 N 5.915078 5.190701 6.208114 3.085067 1.348369 7 N 7.622595 5.343382 5.635068 4.478681 2.190152 8 N 2.553890 5.260147 7.408846 2.765585 4.367286 9 N 9.343899 12.687021 13.156030 9.017598 10.155734 10 C 7.197945 5.855469 6.178410 4.053641 2.080111 11 C 6.593029 4.035201 5.229663 3.790697 1.345227 12 C 4.083231 3.012063 5.822689 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875092 2.436718 3.842160 15 C 3.713295 3.808269 5.596805 2.953027 5.047944 16 C 1.735558 4.222135 7.159201 2.933439 4.256974 17 C 1.713547 6.327676 9.523569 4.980241 5.912154 18 C 2.541054 6.343756 8.777351 4.077289 5.328706 19 C 8.184603 11.570417 12.255076 7.983138 9.155796 20 C 3.980310 7.628427 9.477669 4.755231 6.038312 21 C 4.696555 8.719152 10.834364 6.079140 7.036148 22 C 6.070422 9.944955 11.632036 6.965865 7.945236 23 C 6.760362 10.211980 11.214446 6.769179 7.987795 24 C 6.292555 9.303421 9.909758 5.610717 7.123362 25 C 4.977691 7.983462 8.970634 4.472283 6.099609 26 C 5.258509 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030659 4.674992 29 C 7.831495 3.615303 2.349865 4.943025 5.150462 30 C 6.916895 2.342547 3.606890 4.793846 4.714921 31 C 5.596668 1.353438 4.065411 3.682803 3.684837 32 H 7.980654 6.930660 6.830542 4.780091 3.122100 33 H 6.782820 3.431379 5.015725 4.275478 2.135545 34 H 4.110056 4.777576 5.736063 0.976365 3.217363 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237661 10.603240 6.044147 6.836047 37 H 4.420604 8.729405 11.363480 6.582071 7.289947 38 H 6.768008 10.807957 12.681166 7.988260 8.796371 39 H 7.118211 9.743901 9.749188 5.797422 7.448674 40 H 4.920739 7.362493 7.959629 3.619913 5.597403 41 H 6.556614 4.511258 2.589683 2.246043 3.766726 42 H 8.865273 4.503374 2.593573 5.987103 6.119491 43 H 7.356766 2.554236 4.507039 5.763260 5.446314 44 H 4.151765 2.309871 6.139981 3.358440 2.072980 45 H 3.489191 3.837083 6.765939 2.724386 2.041280 46 H 4.206827 4.649767 5.473891 2.615517 5.169268 47 H 3.464307 4.389196 6.571546 3.936616 5.953736 48 H 4.608592 3.471785 4.877946 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416299 0.000000 9 N 9.162931 11.241683 7.628250 0.000000 10 C 1.320702 1.357182 5.717598 9.927940 0.000000 11 C 2.201903 1.320524 5.654944 11.322652 2.084633 12 C 2.428929 3.599160 3.369684 10.039900 3.467600 13 C 3.296755 4.404943 2.968397 10.008629 4.285967 14 C 4.602918 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920461 3.169830 10.357017 6.772326 16 C 4.697796 6.419057 1.303868 8.888698 5.968820 17 C 6.008219 8.025154 2.305287 7.756521 7.324422 18 C 5.221106 7.349927 1.377438 6.859215 6.524977 19 C 8.228260 10.366253 6.483145 1.162239 9.078703 20 C 5.608518 7.846399 2.461030 5.390396 6.827367 21 C 6.522725 8.777583 3.730523 4.829849 7.698362 22 C 7.247478 9.497761 4.874884 3.508082 8.313610 23 C 7.172033 9.376977 5.086127 2.591339 8.142564 24 C 6.347806 8.507700 4.248052 3.509883 7.318976 25 C 5.513731 7.703441 2.867343 4.832066 6.620238 26 C 4.032514 4.368330 4.425231 11.345274 4.659872 27 C 4.408327 4.469462 5.183497 11.515522 4.782687 28 C 5.496009 5.049862 6.532816 12.830093 5.634735 29 C 6.187657 5.515365 7.205976 13.918376 6.311905 30 C 5.926698 5.429377 6.685877 13.787725 6.218834 31 C 4.917770 4.876471 5.360281 12.567062 5.442897 32 H 2.099795 2.149816 6.334946 9.624538 1.081753 33 H 3.230629 2.148021 6.151670 12.269047 3.144841 34 H 3.229004 5.002063 1.921694 8.162672 4.361391 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876781 8.915197 3.348994 7.712111 8.177481 37 H 6.891932 9.104653 4.071565 5.633663 8.093799 38 H 8.079667 10.312192 5.833895 3.489092 9.114785 39 H 6.608015 8.650410 4.888183 3.492865 7.456582 40 H 5.101132 7.181685 2.519356 5.646940 6.183453 41 H 4.195562 4.527650 4.927263 10.708770 4.579666 42 H 7.135894 6.242023 8.279488 14.920585 7.138380 43 H 6.722909 6.104806 7.446188 14.699342 6.989614 44 H 3.256578 3.959817 4.084377 10.971970 4.115712 45 H 2.511939 4.184314 2.758649 9.215205 3.742742 46 H 5.628504 6.944569 2.986744 9.629664 6.651281 47 H 6.629794 7.911761 3.467923 10.535654 7.733246 48 H 6.080009 6.931682 4.176795 11.319270 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204301 4.782150 4.813013 3.912257 4.670204 18 C 6.661860 4.379518 4.266505 3.668016 4.343730 19 C 10.360922 8.962783 8.925029 8.915561 9.256356 20 C 7.374859 5.359816 5.279500 4.930516 5.474341 21 C 8.368718 6.405245 6.525914 6.142993 6.763848 22 C 9.246636 7.484593 7.592203 7.340617 7.878811 23 C 9.242907 7.673297 7.625207 7.538688 7.927445 24 C 8.352197 6.826718 6.592814 6.594154 6.866882 25 C 7.375564 5.627589 5.337023 5.232403 5.557435 26 C 3.298170 2.514032 1.523566 2.534569 2.995633 27 C 3.710401 3.580682 2.532167 3.620004 3.662516 28 C 4.375667 4.720967 3.806714 4.767384 4.656429 29 C 4.688529 5.079993 4.350247 5.121795 5.096047 30 C 4.363247 4.392021 3.848213 4.420222 4.637412 31 C 3.672803 3.108367 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212206 6.623386 7.622728 33 H 1.081194 2.858399 3.576238 4.862506 5.899885 34 H 4.366788 2.653892 1.922023 2.480059 3.073657 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123981 5.740238 5.872314 4.948580 5.669755 37 H 8.615859 6.560151 6.818605 6.309544 7.041517 38 H 10.087206 8.347738 8.555183 8.272377 8.857751 39 H 8.597754 7.282572 6.933646 7.070189 7.209461 40 H 6.820394 5.136509 4.617563 4.606841 4.785553 41 H 3.993799 3.820294 2.723205 3.860303 3.814277 42 H 5.520905 6.127852 5.434079 6.172877 6.060658 43 H 5.014867 5.072942 4.697424 5.095097 5.350759 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055756 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696983 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290041 6.760420 27 C 4.869611 7.232941 6.550393 10.525408 7.367876 28 C 6.123986 8.525267 7.902971 11.860791 8.747644 29 C 6.573552 8.983443 8.548521 12.909427 9.544151 30 C 5.868156 8.211951 7.959614 12.727802 9.090934 31 C 4.526453 6.850058 6.606924 11.486448 7.762235 32 H 6.751979 7.919936 7.032502 8.868950 7.123448 33 H 5.723517 7.622180 7.212802 11.277783 8.073477 34 H 2.436186 4.184682 3.169493 7.100533 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738690 2.728249 4.582033 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887107 7.130762 6.272196 9.761657 6.903005 42 H 7.638113 10.050431 9.625273 13.927484 10.614803 43 H 6.513100 8.771914 8.660999 13.621289 9.867021 44 H 3.381926 5.137864 5.005711 9.878820 6.125893 45 H 2.550381 3.917347 3.530028 8.124266 4.475605 46 H 2.764064 4.794659 4.184802 8.566128 5.079882 47 H 2.689894 4.481079 4.392496 9.426414 5.577319 48 H 3.434239 5.704171 5.400074 10.234686 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033770 9.075255 9.029448 7.920559 6.709407 27 C 8.700370 9.608569 9.363335 8.141110 7.055686 28 C 10.083182 10.991810 10.722637 9.478816 8.417626 29 C 10.843156 11.851447 11.708760 10.519760 9.377263 30 C 10.324442 11.432516 11.452549 10.358163 9.126905 31 C 8.970359 10.102089 10.183127 9.140832 7.877982 32 H 7.901986 8.349401 8.074896 7.306875 6.800034 33 H 9.095420 10.057621 10.110036 9.201431 8.145127 34 H 5.110572 6.003478 5.847816 4.729492 3.537610 35 H 6.800731 8.070151 8.398354 7.541225 6.166402 36 H 2.928708 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253184 9.046732 8.670195 7.395974 6.411856 42 H 11.920645 12.917983 12.746563 11.537081 10.416435 43 H 11.053941 12.214232 12.317441 11.269094 10.005228 44 H 7.092563 8.250079 8.560368 7.781445 6.545146 45 H 5.418965 6.519371 6.815956 6.094620 4.903528 46 H 6.435293 7.421500 7.300187 6.144108 4.914719 47 H 6.773067 7.928173 8.083025 7.119450 5.808724 48 H 7.826872 8.928791 8.928322 7.816193 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632354 5.619135 6.445080 7.211819 7.222881 33 H 3.133955 3.638452 4.047247 4.051565 3.593593 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207200 37 H 8.337182 9.144809 10.514349 11.160468 10.517358 38 H 10.054496 10.633247 12.018595 12.848765 12.383751 39 H 8.143533 8.179325 9.463125 10.596754 10.577015 40 H 5.888145 6.118072 7.457758 8.466642 8.308293 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983709 4.921158 4.976792 4.043474 45 H 3.459559 4.486998 5.711448 6.133492 5.428806 46 H 3.321165 3.652281 4.735101 5.441109 5.223925 47 H 4.005067 4.724221 5.637666 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235473 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483078 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432176 4.992600 4.943484 0.000000 35 H 2.826885 7.117659 4.779482 3.483024 0.000000 36 H 7.847483 8.722832 8.547661 5.226740 5.203741 37 H 9.140217 8.363590 9.278203 5.640292 6.814236 38 H 11.037445 9.107729 10.902328 7.027930 8.939598 39 H 9.436739 7.355989 9.471100 5.015988 8.079455 40 H 7.118482 6.432101 7.550310 2.749110 5.623592 41 H 3.368667 5.273169 4.193617 3.168537 4.519165 42 H 3.389583 7.994751 4.818585 6.929466 6.058258 43 H 2.135477 8.013870 4.107965 6.553552 4.569801 44 H 2.800644 5.152355 2.688981 3.638212 2.564082 45 H 4.101926 4.590909 3.792124 2.551069 3.022427 46 H 4.247332 7.394409 6.229633 2.649471 3.061933 47 H 4.426932 8.580166 6.823556 3.884174 2.514479 48 H 3.065672 7.872797 5.720526 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306861 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761546 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808569 10.093136 7.332187 5.429192 42 H 11.086560 12.243681 13.920547 11.572748 9.485729 43 H 9.717748 11.163456 13.134131 11.540355 9.228545 44 H 6.028961 7.106447 9.059744 8.294967 6.099189 45 H 4.822904 5.523249 7.340163 6.664979 4.587922 46 H 5.806160 6.871095 8.446842 6.371395 4.035794 47 H 5.371786 6.958769 8.857349 7.538848 5.152523 48 H 6.700825 8.106802 9.918429 8.081795 5.696710 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976517 4.522262 0.000000 45 H 4.562974 7.192361 6.079096 1.773114 0.000000 46 H 3.491173 6.396891 6.059441 4.762528 4.399948 47 H 4.892508 6.874093 5.986095 4.910842 4.820451 48 H 3.549987 5.132954 4.547082 4.414827 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918704584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000019 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2369 2301. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000026 -0.000000350 -0.000000337 2 9 0.000000108 0.000000438 0.000000207 3 9 0.000000374 0.000001065 0.000000323 4 8 0.000000097 0.000000272 -0.000000052 5 7 -0.000000074 0.000000119 0.000000579 6 7 -0.000000078 -0.000000116 0.000000578 7 7 -0.000000046 0.000000186 0.000000901 8 7 0.000000008 -0.000000238 -0.000000267 9 7 -0.000000385 -0.000001089 -0.000000533 10 6 -0.000000151 0.000000139 0.000000806 11 6 0.000000063 0.000000256 0.000000728 12 6 -0.000000039 0.000000067 0.000000328 13 6 0.000000098 0.000000206 0.000000097 14 6 0.000000082 0.000000067 -0.000000173 15 6 0.000000182 0.000000324 -0.000000392 16 6 -0.000000115 0.000000001 -0.000000255 17 6 -0.000000149 -0.000000513 -0.000000424 18 6 -0.000000159 -0.000000473 -0.000000294 19 6 -0.000000247 -0.000001028 -0.000000417 20 6 -0.000000184 -0.000000597 -0.000000424 21 6 -0.000000304 -0.000000836 -0.000000442 22 6 -0.000000420 -0.000000952 -0.000000444 23 6 -0.000000283 -0.000000857 -0.000000474 24 6 -0.000000161 -0.000000580 -0.000000487 25 6 -0.000000171 -0.000000439 -0.000000404 26 6 0.000000207 0.000000469 0.000000189 27 6 0.000000259 0.000000656 0.000000193 28 6 0.000000338 0.000000911 0.000000264 29 6 0.000000359 0.000000974 0.000000383 30 6 0.000000281 0.000000823 0.000000343 31 6 0.000000183 0.000000612 0.000000200 32 1 -0.000000158 -0.000000022 0.000000877 33 1 0.000000036 0.000000363 0.000000787 34 1 -0.000000018 0.000000003 0.000000032 35 1 0.000000104 0.000000165 -0.000000094 36 1 -0.000000227 -0.000000725 -0.000000522 37 1 -0.000000330 -0.000000971 -0.000000422 38 1 -0.000000421 -0.000001190 -0.000000473 39 1 -0.000000123 -0.000000494 -0.000000432 40 1 -0.000000040 -0.000000268 -0.000000374 41 1 0.000000230 0.000000594 0.000000165 42 1 0.000000423 0.000001174 0.000000437 43 1 0.000000309 0.000000870 0.000000389 44 1 -0.000000021 0.000000067 0.000000399 45 1 -0.000000083 -0.000000150 0.000000262 46 1 0.000000208 0.000000305 -0.000000431 47 1 0.000000200 0.000000260 -0.000000567 48 1 0.000000262 0.000000504 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001190 RMS 0.000000451 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 0.000000025 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= -4.14D-11 DEPred=-5.09D-12 R= 8.13D+00 Trust test= 8.13D+00 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-8.69215316D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.01401 D103 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.112343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974694 6.690763 2 9 0 -2.005713 10.809887 2.800683 3 9 0 2.376884 9.376345 -0.045204 4 8 0 1.082203 8.429157 4.468247 5 7 0 1.113724 11.197465 5.094417 6 7 0 2.110728 10.925705 5.960573 7 7 0 2.709671 12.600569 4.564304 8 7 0 -0.487485 7.381428 6.489832 9 7 0 3.762024 4.214162 11.976206 10 6 0 3.041270 11.791815 5.602526 11 6 0 1.488459 12.192838 4.270740 12 6 0 -0.111225 10.433395 5.111895 13 6 0 -0.056027 9.193828 4.178893 14 6 0 -1.351086 8.339119 4.375555 15 6 0 -1.359637 7.114139 3.454091 16 6 0 -1.472871 7.892053 5.805473 17 6 0 -2.183145 7.278344 8.048182 18 6 0 -0.863338 7.033940 7.768629 19 6 0 2.979136 4.695367 11.264640 20 6 0 0.124099 6.441115 8.680367 21 6 0 -0.114189 6.366095 10.060064 22 6 0 0.815955 5.792536 10.910348 23 6 0 2.015209 5.286089 10.390443 24 6 0 2.268734 5.363316 9.014989 25 6 0 1.329042 5.936207 8.173047 26 6 0 0.063084 9.648904 2.729765 27 6 0 1.179772 9.297356 1.971190 28 6 0 1.290969 9.730392 0.659124 29 6 0 0.322973 10.513903 0.051132 30 6 0 -0.795760 10.871924 0.795767 31 6 0 -0.904814 10.438425 2.106542 32 1 0 3.992241 11.844990 6.115376 33 1 0 0.847745 12.585383 3.493326 34 1 0 0.913498 7.994715 5.326203 35 1 0 -2.211899 8.970713 4.138447 36 1 0 -2.733201 7.070679 8.954776 37 1 0 -1.027595 6.774991 10.479590 38 1 0 0.624867 5.741253 11.976802 39 1 0 3.197443 4.972041 8.613621 40 1 0 1.520216 5.990324 7.107174 41 1 0 1.956273 8.687227 2.415418 42 1 0 0.444784 10.833872 -0.977526 43 1 0 -1.585663 11.482753 0.372735 44 1 0 -0.939446 11.086310 4.830999 45 1 0 -0.257529 10.108590 6.143625 46 1 0 -0.475114 6.499510 3.636290 47 1 0 -2.250842 6.507578 3.634410 48 1 0 -1.360416 7.421571 2.405473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907968 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240740 4.790052 0.000000 5 N 5.436661 3.891313 5.597120 2.838417 0.000000 6 N 5.915077 5.190704 6.208117 3.085069 1.348369 7 N 7.622596 5.343384 5.635063 4.478678 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367287 9 N 9.343900 12.687026 13.156027 9.017598 10.155740 10 C 7.197944 5.855471 6.178411 4.053641 2.080111 11 C 6.593030 4.035203 5.229656 3.790692 1.345227 12 C 4.083231 3.012065 5.822689 2.419819 1.443817 13 C 4.030934 2.883121 4.878049 1.401433 2.494205 14 C 2.844725 3.002242 5.875092 2.436718 3.842160 15 C 3.713295 3.808269 5.596805 2.953027 5.047944 16 C 1.735557 4.222137 7.159201 2.933438 4.256974 17 C 1.713547 6.327679 9.523569 4.980241 5.912155 18 C 2.541054 6.343759 8.777351 4.077289 5.328708 19 C 8.184604 11.570421 12.255073 7.983138 9.155801 20 C 3.980310 7.628430 9.477668 4.755232 6.038316 21 C 4.696554 8.719161 10.834366 6.079145 7.036161 22 C 6.070422 9.944963 11.632038 6.965869 7.945249 23 C 6.760362 10.211984 11.214443 6.769180 7.987800 24 C 6.292555 9.303421 9.909752 5.610713 7.123358 25 C 4.977691 7.983461 8.970629 4.472279 6.099604 26 C 5.258510 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645483 3.656408 28 C 7.586999 4.076726 1.341878 4.030659 4.674991 29 C 7.831497 3.615303 2.349865 4.943025 5.150462 30 C 6.916897 2.342547 3.606890 4.793846 4.714922 31 C 5.596670 1.353438 4.065411 3.682804 3.684838 32 H 7.980653 6.930663 6.830545 4.780091 3.122100 33 H 6.782822 3.431379 5.015714 4.275471 2.135545 34 H 4.110054 4.777577 5.736062 0.976366 3.217363 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448669 7.237664 10.603240 6.044147 6.836049 37 H 4.420603 8.729417 11.363486 6.582079 7.289967 38 H 6.768008 10.807968 12.681170 7.988266 8.796389 39 H 7.118212 9.743897 9.749178 5.797415 7.448664 40 H 4.920740 7.362488 7.959618 3.619903 5.597387 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865274 4.503374 2.593572 5.987103 6.119491 43 H 7.356768 2.554236 4.507039 5.763260 5.446316 44 H 4.151765 2.309874 6.139982 3.358440 2.072981 45 H 3.489192 3.837086 6.765938 2.724384 2.041279 46 H 4.206828 4.649767 5.473890 2.615517 5.169267 47 H 3.464307 4.389197 6.571547 3.936616 5.953736 48 H 4.608592 3.471785 4.877947 3.352112 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416299 0.000000 9 N 9.162938 11.241688 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927947 0.000000 11 C 2.201903 1.320524 5.654943 11.322657 2.084632 12 C 2.428929 3.599160 3.369686 10.039904 3.467600 13 C 3.296757 4.404941 2.968398 10.008631 4.285967 14 C 4.602919 5.889425 2.476519 10.046346 5.720084 15 C 5.731834 6.920459 3.169828 10.357013 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968819 17 C 6.008219 8.025156 2.305287 7.756522 7.324422 18 C 5.221109 7.349929 1.377438 6.859216 6.524979 19 C 8.228266 10.366259 6.483145 1.162239 9.078710 20 C 5.608522 7.846402 2.461030 5.390397 6.827370 21 C 6.522739 8.777598 3.730524 4.829850 7.698377 22 C 7.247492 9.497776 4.874885 3.508083 8.313625 23 C 7.172039 9.376982 5.086127 2.591339 8.142569 24 C 6.347802 8.507693 4.248051 3.509883 7.318970 25 C 5.513725 7.703433 2.867341 4.832066 6.620231 26 C 4.032517 4.368327 4.425232 11.345275 4.659873 27 C 4.408330 4.469457 5.183497 11.515521 4.782688 28 C 5.496012 5.049858 6.532816 12.830092 5.634736 29 C 6.187660 5.515362 7.205976 13.918376 6.311907 30 C 5.926701 5.429377 6.685878 13.787727 6.218836 31 C 4.917773 4.876470 5.360282 12.567064 5.442899 32 H 2.099795 2.149816 6.334947 9.624545 1.081753 33 H 3.230629 2.148021 6.151669 12.269051 3.144841 34 H 3.229007 5.002061 1.921693 8.162673 4.361392 35 H 5.082051 6.130176 3.320910 10.942715 6.139864 36 H 6.876782 8.915199 3.348994 7.712112 8.177483 37 H 6.891953 9.104676 4.071567 5.633663 8.093821 38 H 8.079687 10.312213 5.833896 3.489092 9.114807 39 H 6.608005 8.650394 4.888181 3.492866 7.456568 40 H 5.101115 7.181665 2.519354 5.646940 6.183435 41 H 4.195565 4.527644 4.927262 10.708769 4.579666 42 H 7.135897 6.242020 8.279488 14.920584 7.138381 43 H 6.722912 6.104806 7.446189 14.699344 6.989616 44 H 3.256577 3.959818 4.084378 10.971975 4.115712 45 H 2.511937 4.184315 2.758651 9.215210 3.742741 46 H 5.628506 6.944565 2.986743 9.629660 6.651281 47 H 6.629795 7.911759 3.467921 10.535649 7.733246 48 H 6.080011 6.931680 4.176794 11.319267 6.978182 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788022 2.542724 1.564091 0.000000 15 C 5.879775 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965392 2.519490 1.503118 2.479308 17 C 7.204303 4.782152 4.813014 3.912257 4.670203 18 C 6.661862 4.379521 4.266506 3.668016 4.343729 19 C 10.360927 8.962787 8.925031 8.915561 9.256353 20 C 7.374863 5.359819 5.279502 4.930516 5.474339 21 C 8.368732 6.405256 6.525920 6.142994 6.763844 22 C 9.246649 7.484603 7.592208 7.340618 7.878807 23 C 9.242911 7.673301 7.625208 7.538688 7.927442 24 C 8.352191 6.826715 6.592811 6.594152 6.866880 25 C 7.375557 5.627585 5.337020 5.232401 5.557433 26 C 3.298166 2.514032 1.523567 2.534569 2.995633 27 C 3.710396 3.580682 2.532167 3.620004 3.662516 28 C 4.375662 4.720968 3.806714 4.767385 4.656429 29 C 4.688526 5.079993 4.350247 5.121796 5.096048 30 C 4.363245 4.392022 3.848214 4.420223 4.637412 31 C 3.672802 3.108369 2.562050 3.123246 3.615748 32 H 3.129313 4.453988 5.212207 6.623387 7.622728 33 H 1.081194 2.858399 3.576234 4.862504 5.899880 34 H 4.366785 2.653892 1.922022 2.480058 3.073656 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123984 5.740239 5.872315 4.948580 5.669753 37 H 8.615881 6.560168 6.818614 6.309547 7.041513 38 H 10.087226 8.347752 8.555190 8.272379 8.857746 39 H 8.597741 7.282565 6.933640 7.070186 7.209459 40 H 6.820376 5.136498 4.617554 4.606838 4.785554 41 H 3.993792 3.820293 2.723204 3.860303 3.814277 42 H 5.520901 6.127853 5.434079 6.172878 6.060658 43 H 5.014867 5.072944 4.697425 5.095098 5.350760 44 H 2.726356 1.091399 2.187958 2.814948 4.224995 45 H 3.301554 1.091499 2.176595 2.730012 4.173125 46 H 6.055752 4.217260 2.780181 2.167488 1.092404 47 H 6.834433 4.708818 3.511356 2.171037 1.093014 48 H 5.861766 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290043 6.760421 27 C 4.869611 7.232941 6.550393 10.525408 7.367876 28 C 6.123987 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868157 8.211953 7.959616 12.727803 9.090936 31 C 4.526454 6.850060 6.606926 11.486450 7.762237 32 H 6.751978 7.919936 7.032503 8.868958 7.123452 33 H 5.723516 7.622183 7.212804 11.277788 8.073480 34 H 2.436185 4.184681 3.169493 7.100535 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777508 4.032291 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272195 9.761656 6.903004 42 H 7.638113 10.050432 9.625274 13.927484 10.614803 43 H 6.513101 8.771917 8.661001 13.621291 9.867023 44 H 3.381926 5.137865 5.005713 9.878824 6.125895 45 H 2.550381 3.917349 3.530031 8.124271 4.475609 46 H 2.764064 4.794658 4.184801 8.566124 5.079879 47 H 2.689893 4.481077 4.392493 9.426409 5.577315 48 H 3.434239 5.704170 5.400073 10.234683 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033776 9.075260 9.029449 7.920555 6.709403 27 C 8.700374 9.608573 9.363335 8.141106 7.055681 28 C 10.083186 10.991813 10.722637 9.478811 8.417621 29 C 10.843161 11.851452 11.708760 10.519755 9.377258 30 C 10.324448 11.432522 11.452550 10.358160 9.126902 31 C 8.970366 10.102095 10.183129 9.140830 7.877980 32 H 7.902001 8.349416 8.074902 7.306869 6.800026 33 H 9.095433 10.057634 10.110039 9.201425 8.145120 34 H 5.110576 6.003481 5.847816 4.729489 3.537606 35 H 6.800734 8.070153 8.398355 7.541224 6.166400 36 H 2.928707 4.249049 5.271935 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253186 9.046734 8.670193 7.395969 6.411850 42 H 11.920649 12.917987 12.746563 11.537076 10.416431 43 H 11.053948 12.214239 12.317443 11.269092 10.005226 44 H 7.092573 8.250088 8.560372 7.781443 6.545142 45 H 5.418977 6.519382 6.815961 6.094617 4.903523 46 H 6.435288 7.421495 7.300184 6.144106 4.914718 47 H 6.773060 7.928166 8.083021 7.119448 5.808724 48 H 7.826869 8.928788 8.928319 7.816191 6.534861 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632356 5.619137 6.445083 7.211822 7.222884 33 H 3.133948 3.638442 4.047236 4.051557 3.593588 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760413 4.038209 4.995286 5.051054 4.097995 36 H 7.295014 8.309026 9.596138 10.023516 9.207202 37 H 8.337191 9.144816 10.514357 11.160476 10.517368 38 H 10.054503 10.633252 12.018601 12.848771 12.383760 39 H 8.143526 8.179317 9.463117 10.596746 10.577009 40 H 5.888136 6.118062 7.457748 8.466633 8.308286 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921159 4.976794 4.043477 45 H 3.459559 4.486998 5.711448 6.133492 5.428808 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005068 4.724222 5.637666 5.959450 5.405800 48 H 2.663181 3.187433 3.925587 4.235474 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483080 0.000000 33 H 3.099042 4.160671 0.000000 34 H 4.432177 4.992602 4.943479 0.000000 35 H 2.826886 7.117659 4.779481 3.483022 0.000000 36 H 7.847485 8.722833 8.547665 5.226739 5.203741 37 H 9.140227 8.363612 9.278224 5.640299 6.814241 38 H 11.037453 9.107751 10.902346 7.027935 8.939601 39 H 9.436734 7.355975 9.471086 5.015983 8.079452 40 H 7.118475 6.432082 7.550292 2.749099 5.623588 41 H 3.368667 5.273170 4.193607 3.168536 4.519165 42 H 3.389583 7.994753 4.818577 6.929466 6.058259 43 H 2.135477 8.013873 4.107962 6.553553 4.569803 44 H 2.800646 5.152354 2.688985 3.638212 2.564082 45 H 4.101927 4.590907 3.792126 2.551068 3.022428 46 H 4.247332 7.394410 6.229627 2.649469 3.061933 47 H 4.426933 8.580167 6.823552 3.884172 2.514479 48 H 3.065672 7.872799 5.720521 3.745643 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306855 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761550 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808575 10.093140 7.332178 5.429181 42 H 11.086561 12.243689 13.920554 11.572739 9.485720 43 H 9.717750 11.163467 13.134140 11.540350 9.228538 44 H 6.028962 7.106464 9.059758 8.294960 6.099178 45 H 4.822906 5.523267 7.340178 6.664972 4.587910 46 H 5.806159 6.871090 8.446837 6.371393 4.035795 47 H 5.371783 6.958760 8.857340 7.538848 5.152526 48 H 6.700823 8.106800 9.918425 8.081793 5.696710 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976520 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491172 6.396891 6.059441 4.762528 4.399947 47 H 4.892508 6.874094 5.986096 4.910843 4.820451 48 H 3.549988 5.132955 4.547082 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917612725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000012 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2794. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2415 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2283 255. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 2 cycles NFock= 2 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 -0.000000079 -0.000000301 -0.000000350 2 9 0.000000093 0.000000431 0.000000301 3 9 0.000000399 0.000001059 0.000000312 4 8 0.000000071 0.000000168 0.000000099 5 7 -0.000000052 0.000000050 0.000000543 6 7 -0.000000088 0.000000013 0.000000580 7 7 -0.000000037 0.000000244 0.000000967 8 7 -0.000000118 -0.000000143 -0.000000380 9 7 -0.000000388 -0.000001081 -0.000000535 10 6 -0.000000081 0.000000000 0.000000779 11 6 -0.000000036 0.000000279 0.000000751 12 6 -0.000000040 0.000000019 0.000000298 13 6 0.000000027 0.000000233 0.000000074 14 6 0.000000091 0.000000193 -0.000000126 15 6 0.000000206 0.000000323 -0.000000366 16 6 0.000000100 -0.000000222 -0.000000234 17 6 -0.000000212 -0.000000564 -0.000000394 18 6 -0.000000142 -0.000000436 -0.000000399 19 6 -0.000000304 -0.000001003 -0.000000474 20 6 -0.000000163 -0.000000606 -0.000000339 21 6 -0.000000289 -0.000000852 -0.000000424 22 6 -0.000000359 -0.000000959 -0.000000454 23 6 -0.000000296 -0.000000846 -0.000000431 24 6 -0.000000174 -0.000000606 -0.000000463 25 6 -0.000000148 -0.000000460 -0.000000430 26 6 0.000000143 0.000000498 0.000000215 27 6 0.000000228 0.000000669 0.000000202 28 6 0.000000304 0.000000918 0.000000284 29 6 0.000000358 0.000000980 0.000000376 30 6 0.000000311 0.000000812 0.000000324 31 6 0.000000311 0.000000519 0.000000221 32 1 -0.000000140 -0.000000016 0.000000884 33 1 0.000000022 0.000000383 0.000000770 34 1 0.000000060 0.000000049 -0.000000093 35 1 0.000000081 0.000000168 -0.000000124 36 1 -0.000000216 -0.000000717 -0.000000492 37 1 -0.000000320 -0.000000940 -0.000000425 38 1 -0.000000404 -0.000001169 -0.000000482 39 1 -0.000000133 -0.000000510 -0.000000430 40 1 -0.000000062 -0.000000274 -0.000000364 41 1 0.000000231 0.000000598 0.000000149 42 1 0.000000424 0.000001175 0.000000436 43 1 0.000000301 0.000000874 0.000000399 44 1 -0.000000026 0.000000095 0.000000359 45 1 -0.000000093 -0.000000131 0.000000220 46 1 0.000000177 0.000000315 -0.000000436 47 1 0.000000198 0.000000261 -0.000000567 48 1 0.000000264 0.000000511 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001175 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000023 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= 3.64D-12 DEPred=-2.11D-12 R=-1.72D+00 Trust test=-1.72D+00 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-9.39512617D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89538 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 -0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 -0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 -0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57247 0.00000 0.00000 0.00000 0.00000 -1.57246 D15 2.56492 -0.00000 0.00000 0.00001 0.00001 2.56493 D16 0.52385 0.00000 0.00000 0.00001 0.00001 0.52385 D17 1.52623 0.00000 0.00000 0.00001 0.00001 1.52624 D18 -0.61956 0.00000 0.00000 0.00001 0.00001 -0.61956 D19 -2.66064 0.00000 0.00000 0.00001 0.00001 -2.66063 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 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0.00000 0.00000 0.00000 3.14116 D85 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 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 0.000009 0.000004 NO Predicted change in Energy=-2.544978D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974688 6.690759 2 9 0 -2.005712 10.809887 2.800686 3 9 0 2.376885 9.376349 -0.045204 4 8 0 1.082203 8.429154 4.468245 5 7 0 1.113723 11.197463 5.094419 6 7 0 2.110729 10.925699 5.960572 7 7 0 2.709667 12.600572 4.564312 8 7 0 -0.487485 7.381424 6.489829 9 7 0 3.762025 4.214169 11.976209 10 6 0 3.041269 11.791813 5.602528 11 6 0 1.488455 12.192841 4.270748 12 6 0 -0.111225 10.433391 5.111896 13 6 0 -0.056027 9.193826 4.178893 14 6 0 -1.351086 8.339116 4.375553 15 6 0 -1.359636 7.114138 3.454087 16 6 0 -1.472872 7.892048 5.805470 17 6 0 -2.183145 7.278340 8.048179 18 6 0 -0.863339 7.033937 7.768626 19 6 0 2.979137 4.695372 11.264641 20 6 0 0.124100 6.441114 8.680365 21 6 0 -0.114182 6.366110 10.060065 22 6 0 0.815962 5.792553 10.910350 23 6 0 2.015209 5.286092 10.390444 24 6 0 2.268728 5.363303 9.014987 25 6 0 1.329036 5.936194 8.173045 26 6 0 0.063085 9.648903 2.729765 27 6 0 1.179773 9.297357 1.971190 28 6 0 1.290970 9.730395 0.659124 29 6 0 0.322974 10.513907 0.051134 30 6 0 -0.795758 10.871927 0.795770 31 6 0 -0.904813 10.438426 2.106544 32 1 0 3.992241 11.844986 6.115376 33 1 0 0.847738 12.585390 3.493337 34 1 0 0.913499 7.994712 5.326201 35 1 0 -2.211899 8.970711 4.138445 36 1 0 -2.733201 7.070675 8.954774 37 1 0 -1.027583 6.775018 10.479591 38 1 0 0.624879 5.741283 11.976805 39 1 0 3.197432 4.972018 8.613619 40 1 0 1.520205 5.990299 7.107170 41 1 0 1.956274 8.687228 2.415417 42 1 0 0.444785 10.833878 -0.977524 43 1 0 -1.585662 11.482756 0.372739 44 1 0 -0.939446 11.086307 4.831000 45 1 0 -0.257530 10.108586 6.143626 46 1 0 -0.475114 6.499507 3.636286 47 1 0 -2.250842 6.507577 3.634403 48 1 0 -1.360414 7.421571 2.405469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638188 4.240739 4.790052 0.000000 5 N 5.436661 3.891311 5.597120 2.838419 0.000000 6 N 5.915078 5.190701 6.208113 3.085067 1.348369 7 N 7.622595 5.343382 5.635068 4.478682 2.190152 8 N 2.553890 5.260147 7.408845 2.765585 4.367286 9 N 9.343900 12.687022 13.156028 9.017597 10.155734 10 C 7.197944 5.855469 6.178409 4.053641 2.080111 11 C 6.593029 4.035201 5.229663 3.790697 1.345227 12 C 4.083230 3.012063 5.822689 2.419819 1.443817 13 C 4.030934 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713296 3.808269 5.596805 2.953027 5.047944 16 C 1.735558 4.222136 7.159201 2.933438 4.256974 17 C 1.713547 6.327677 9.523569 4.980241 5.912153 18 C 2.541053 6.343757 8.777351 4.077288 5.328705 19 C 8.184603 11.570417 12.255074 7.983137 9.155795 20 C 3.980310 7.628427 9.477668 4.755231 6.038312 21 C 4.696555 8.719152 10.834362 6.079139 7.036146 22 C 6.070422 9.944955 11.632035 6.965864 7.945235 23 C 6.760362 10.211981 11.214444 6.769178 7.987794 24 C 6.292555 9.303422 9.909758 5.610717 7.123363 25 C 4.977691 7.983463 8.970634 4.472283 6.099611 26 C 5.258509 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030659 4.674991 29 C 7.831496 3.615303 2.349865 4.943025 5.150461 30 C 6.916896 2.342547 3.606890 4.793846 4.714921 31 C 5.596669 1.353438 4.065411 3.682803 3.684836 32 H 7.980654 6.930660 6.830541 4.780091 3.122100 33 H 6.782819 3.431378 5.015726 4.275478 2.135545 34 H 4.110055 4.777576 5.736062 0.976365 3.217363 35 H 2.840965 2.283568 6.222893 3.354573 4.114860 36 H 2.448669 7.237662 10.603240 6.044147 6.836047 37 H 4.420604 8.729404 11.363478 6.582070 7.289944 38 H 6.768008 10.807957 12.681165 7.988258 8.796369 39 H 7.118211 9.743902 9.749187 5.797422 7.448676 40 H 4.920739 7.362495 7.959629 3.619915 5.597405 41 H 6.556614 4.511258 2.589683 2.246042 3.766726 42 H 8.865273 4.503374 2.593572 5.987103 6.119490 43 H 7.356767 2.554236 4.507039 5.763260 5.446314 44 H 4.151765 2.309872 6.139981 3.358440 2.072980 45 H 3.489191 3.837084 6.765938 2.724385 2.041279 46 H 4.206828 4.649767 5.473891 2.615517 5.169268 47 H 3.464308 4.389197 6.571546 3.936616 5.953736 48 H 4.608592 3.471785 4.877947 3.352112 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416299 0.000000 9 N 9.162931 11.241683 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927940 0.000000 11 C 2.201903 1.320524 5.654944 11.322652 2.084632 12 C 2.428930 3.599160 3.369684 10.039899 3.467600 13 C 3.296755 4.404943 2.968397 10.008628 4.285967 14 C 4.602918 5.889426 2.476519 10.046346 5.720084 15 C 5.731832 6.920461 3.169829 10.357017 6.772326 16 C 4.697796 6.419057 1.303868 8.888698 5.968820 17 C 6.008218 8.025154 2.305287 7.756521 7.324421 18 C 5.221106 7.349927 1.377438 6.859215 6.524977 19 C 8.228260 10.366253 6.483145 1.162239 9.078703 20 C 5.608518 7.846399 2.461030 5.390397 6.827367 21 C 6.522723 8.777581 3.730523 4.829850 7.698361 22 C 7.247476 9.497760 4.874884 3.508083 8.313608 23 C 7.172033 9.376977 5.086127 2.591339 8.142564 24 C 6.347808 8.507702 4.248052 3.509883 7.318977 25 C 5.513733 7.703443 2.867343 4.832066 6.620240 26 C 4.032514 4.368329 4.425231 11.345273 4.659872 27 C 4.408327 4.469461 5.183497 11.515521 4.782686 28 C 5.496008 5.049862 6.532816 12.830092 5.634734 29 C 6.187656 5.515364 7.205975 13.918375 6.311904 30 C 5.926697 5.429376 6.685877 13.787725 6.218834 31 C 4.917770 4.876470 5.360281 12.567062 5.442896 32 H 2.099795 2.149816 6.334946 9.624538 1.081753 33 H 3.230629 2.148021 6.151670 12.269047 3.144841 34 H 3.229005 5.002064 1.921694 8.162672 4.361391 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876781 8.915196 3.348994 7.712111 8.177481 37 H 6.891929 9.104650 4.071564 5.633663 8.093796 38 H 8.079665 10.312189 5.833895 3.489092 9.114783 39 H 6.608018 8.650413 4.888183 3.492866 7.456585 40 H 5.101135 7.181689 2.519357 5.646940 6.183457 41 H 4.195561 4.527650 4.927262 10.708769 4.579666 42 H 7.135893 6.242022 8.279488 14.920584 7.138378 43 H 6.722908 6.104805 7.446188 14.699342 6.989613 44 H 3.256578 3.959817 4.084377 10.971970 4.115712 45 H 2.511939 4.184314 2.758649 9.215205 3.742742 46 H 5.628504 6.944569 2.986744 9.629664 6.651282 47 H 6.629794 7.911761 3.467923 10.535654 7.733247 48 H 6.080009 6.931682 4.176794 11.319270 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879778 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204301 4.782150 4.813013 3.912257 4.670205 18 C 6.661860 4.379518 4.266505 3.668016 4.343730 19 C 10.360922 8.962782 8.925029 8.915562 9.256357 20 C 7.374859 5.359816 5.279500 4.930516 5.474342 21 C 8.368717 6.405244 6.525913 6.142992 6.763848 22 C 9.246634 7.484592 7.592202 7.340617 7.878811 23 C 9.242907 7.673296 7.625206 7.538688 7.927445 24 C 8.352198 6.826719 6.592814 6.594154 6.866881 25 C 7.375566 5.627590 5.337023 5.232403 5.557434 26 C 3.298170 2.514032 1.523566 2.534569 2.995633 27 C 3.710402 3.580682 2.532167 3.620004 3.662516 28 C 4.375667 4.720967 3.806714 4.767384 4.656429 29 C 4.688529 5.079993 4.350247 5.121795 5.096047 30 C 4.363246 4.392021 3.848214 4.420222 4.637412 31 C 3.672803 3.108368 2.562049 3.123245 3.615747 32 H 3.129313 4.453988 5.212206 6.623386 7.622728 33 H 1.081194 2.858399 3.576239 4.862506 5.899885 34 H 4.366789 2.653892 1.922023 2.480059 3.073657 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123980 5.740237 5.872314 4.948581 5.669755 37 H 8.615857 6.560149 6.818603 6.309544 7.041517 38 H 10.087204 8.347737 8.555181 8.272377 8.857751 39 H 8.597757 7.282573 6.933647 7.070189 7.209460 40 H 6.820398 5.136511 4.617564 4.606841 4.785553 41 H 3.993800 3.820294 2.723205 3.860303 3.814277 42 H 5.520904 6.127852 5.434079 6.172877 6.060658 43 H 5.014867 5.072943 4.697424 5.095098 5.350759 44 H 2.726353 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055757 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540318 4.941787 3.762217 2.451888 2.423444 25 C 4.157098 3.761963 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290041 6.760420 27 C 4.869611 7.232941 6.550392 10.525407 7.367876 28 C 6.123986 8.525267 7.902971 11.860791 8.747643 29 C 6.573552 8.983443 8.548521 12.909426 9.544151 30 C 5.868156 8.211952 7.959615 12.727802 9.090934 31 C 4.526454 6.850059 6.606924 11.486448 7.762235 32 H 6.751979 7.919936 7.032502 8.868951 7.123449 33 H 5.723517 7.622179 7.212802 11.277784 8.073477 34 H 2.436186 4.184681 3.169492 7.100533 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738690 2.728249 4.582034 2.162193 38 H 6.863799 5.067707 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631996 2.674342 3.407062 40 H 3.777510 4.032289 2.684769 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761656 6.903004 42 H 7.638113 10.050432 9.625273 13.927483 10.614802 43 H 6.513101 8.771915 8.660999 13.621289 9.867021 44 H 3.381926 5.137863 5.005711 9.878819 6.125892 45 H 2.550381 3.917347 3.530028 8.124266 4.475605 46 H 2.764064 4.794659 4.184802 8.566128 5.079882 47 H 2.689894 4.481080 4.392496 9.426415 5.577320 48 H 3.434239 5.704172 5.400074 10.234686 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033769 9.075254 9.029447 7.920559 6.709407 27 C 8.700368 9.608568 9.363334 8.141110 7.055686 28 C 10.083181 10.991809 10.722637 9.478815 8.417625 29 C 10.843155 11.851447 11.708759 10.519759 9.377263 30 C 10.324441 11.432516 11.452548 10.358163 9.126906 31 C 8.970359 10.102089 10.183127 9.140832 7.877983 32 H 7.901985 8.349399 8.074896 7.306877 6.800036 33 H 9.095418 10.057620 10.110035 9.201433 8.145129 34 H 5.110571 6.003477 5.847815 4.729492 3.537611 35 H 6.800731 8.070150 8.398354 7.541225 6.166402 36 H 2.928709 4.249050 5.271933 5.285644 4.289512 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253182 9.046731 8.670193 7.395974 6.411856 42 H 11.920644 12.917982 12.746562 11.537080 10.416435 43 H 11.053941 12.214232 12.317441 11.269094 10.005229 44 H 7.092561 8.250077 8.560368 7.781446 6.545146 45 H 5.418963 6.519370 6.815956 6.094621 4.903528 46 H 6.435293 7.421500 7.300187 6.144107 4.914719 47 H 6.773068 7.928174 8.083026 7.119449 5.808724 48 H 7.826872 8.928791 8.928322 7.816193 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723562 2.395385 1.384899 32 H 5.632354 5.619134 6.445079 7.211818 7.222880 33 H 3.133955 3.638453 4.047247 4.051565 3.593593 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760413 4.038208 4.995286 5.051054 4.097994 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337181 9.144807 10.514348 11.160466 10.517357 38 H 10.054495 10.633245 12.018594 12.848763 12.383751 39 H 8.143533 8.179325 9.463125 10.596754 10.577016 40 H 5.888146 6.118072 7.457758 8.466642 8.308294 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921158 4.976793 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321165 3.652280 4.735101 5.441109 5.223925 47 H 4.005067 4.724222 5.637666 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235473 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483077 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432177 4.992600 4.943484 0.000000 35 H 2.826886 7.117659 4.779482 3.483024 0.000000 36 H 7.847484 8.722832 8.547660 5.226739 5.203741 37 H 9.140216 8.363587 9.278200 5.640291 6.814236 38 H 11.037444 9.107726 10.902325 7.027928 8.939598 39 H 9.436740 7.355993 9.471102 5.015989 8.079455 40 H 7.118483 6.432105 7.550313 2.749111 5.623592 41 H 3.368667 5.273168 4.193618 3.168536 4.519165 42 H 3.389583 7.994749 4.818585 6.929466 6.058258 43 H 2.135477 8.013869 4.107964 6.553553 4.569802 44 H 2.800644 5.152355 2.688981 3.638212 2.564082 45 H 4.101926 4.590909 3.792124 2.551069 3.022427 46 H 4.247332 7.394409 6.229634 2.649471 3.061933 47 H 4.426932 8.580166 6.823556 3.884174 2.514479 48 H 3.065672 7.872797 5.720526 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306862 0.000000 38 H 4.709210 2.457822 0.000000 39 H 6.300250 4.958166 4.303582 0.000000 40 H 4.761545 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808567 10.093134 7.332187 5.429192 42 H 11.086560 12.243680 13.920546 11.572748 9.485729 43 H 9.717749 11.163455 13.134130 11.540356 9.228546 44 H 6.028960 7.106445 9.059742 8.294968 6.099191 45 H 4.822904 5.523246 7.340161 6.664980 4.587924 46 H 5.806160 6.871095 8.446843 6.371394 4.035793 47 H 5.371786 6.958770 8.857350 7.538848 5.152522 48 H 6.700825 8.106803 9.918429 8.081794 5.696709 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976518 4.522263 0.000000 45 H 4.562974 7.192362 6.079097 1.773114 0.000000 46 H 3.491173 6.396891 6.059441 4.762528 4.399948 47 H 4.892508 6.874093 5.986095 4.910842 4.820452 48 H 3.549987 5.132955 4.547082 4.414827 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918705750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000014 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2795. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2790 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1102 308. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000004 -0.000000342 -0.000000368 2 9 0.000000025 0.000000464 0.000000266 3 9 0.000000377 0.000001061 0.000000328 4 8 0.000000107 0.000000275 -0.000000033 5 7 -0.000000098 0.000000063 0.000000612 6 7 -0.000000017 -0.000000072 0.000000633 7 7 -0.000000029 0.000000156 0.000000941 8 7 -0.000000135 -0.000000125 -0.000000466 9 7 -0.000000403 -0.000001077 -0.000000548 10 6 -0.000000195 0.000000133 0.000000762 11 6 0.000000127 0.000000344 0.000000669 12 6 -0.000000082 -0.000000005 0.000000322 13 6 0.000000015 0.000000211 0.000000078 14 6 0.000000049 0.000000084 -0.000000075 15 6 0.000000185 0.000000339 -0.000000386 16 6 0.000000038 -0.000000071 -0.000000202 17 6 -0.000000208 -0.000000513 -0.000000393 18 6 -0.000000150 -0.000000471 -0.000000316 19 6 -0.000000221 -0.000001045 -0.000000407 20 6 -0.000000153 -0.000000621 -0.000000336 21 6 -0.000000269 -0.000000869 -0.000000406 22 6 -0.000000468 -0.000000935 -0.000000469 23 6 -0.000000317 -0.000000845 -0.000000440 24 6 -0.000000139 -0.000000580 -0.000000510 25 6 -0.000000164 -0.000000430 -0.000000433 26 6 0.000000170 0.000000482 0.000000246 27 6 0.000000264 0.000000662 0.000000170 28 6 0.000000301 0.000000943 0.000000238 29 6 0.000000352 0.000000964 0.000000418 30 6 0.000000294 0.000000818 0.000000333 31 6 0.000000335 0.000000567 0.000000099 32 1 -0.000000168 -0.000000023 0.000000878 33 1 0.000000017 0.000000359 0.000000767 34 1 -0.000000001 -0.000000007 0.000000034 35 1 0.000000124 0.000000145 -0.000000097 36 1 -0.000000232 -0.000000731 -0.000000500 37 1 -0.000000335 -0.000000984 -0.000000431 38 1 -0.000000416 -0.000001211 -0.000000486 39 1 -0.000000105 -0.000000485 -0.000000428 40 1 -0.000000032 -0.000000252 -0.000000375 41 1 0.000000241 0.000000589 0.000000169 42 1 0.000000421 0.000001169 0.000000447 43 1 0.000000312 0.000000863 0.000000397 44 1 -0.000000015 0.000000082 0.000000398 45 1 -0.000000071 -0.000000132 0.000000243 46 1 0.000000196 0.000000300 -0.000000441 47 1 0.000000210 0.000000258 -0.000000575 48 1 0.000000261 0.000000496 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000043 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= 4.55D-13 DEPred=-2.54D-12 R=-1.79D-01 Trust test=-1.79D-01 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-3.38136157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.003369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974697 6.690766 2 9 0 -2.005714 10.809888 2.800680 3 9 0 2.376883 9.376338 -0.045203 4 8 0 1.082201 8.429159 4.468249 5 7 0 1.113725 11.197467 5.094416 6 7 0 2.110725 10.925709 5.960578 7 7 0 2.709678 12.600563 4.564300 8 7 0 -0.487486 7.381431 6.489833 9 7 0 3.762027 4.214160 11.976203 10 6 0 3.041270 11.791816 5.602529 11 6 0 1.488466 12.192833 4.270734 12 6 0 -0.111225 10.433398 5.111895 13 6 0 -0.056029 9.193831 4.178894 14 6 0 -1.351088 8.339122 4.375558 15 6 0 -1.359641 7.114142 3.454094 16 6 0 -1.472873 7.892057 5.805475 17 6 0 -2.183145 7.278346 8.048184 18 6 0 -0.863339 7.033942 7.768631 19 6 0 2.979139 4.695365 11.264637 20 6 0 0.124100 6.441115 8.680367 21 6 0 -0.114194 6.366081 10.060063 22 6 0 0.815950 5.792521 10.910346 23 6 0 2.015210 5.286088 10.390442 24 6 0 2.268741 5.363330 9.014989 25 6 0 1.329048 5.936222 8.173049 26 6 0 0.063083 9.648903 2.729764 27 6 0 1.179771 9.297353 1.971191 28 6 0 1.290968 9.730387 0.659124 29 6 0 0.322974 10.513898 0.051131 30 6 0 -0.795759 10.871921 0.795765 31 6 0 -0.904814 10.438424 2.106540 32 1 0 3.992239 11.844992 6.115382 33 1 0 0.847756 12.585374 3.493315 34 1 0 0.913495 7.994717 5.326205 35 1 0 -2.211901 8.970717 4.138449 36 1 0 -2.733201 7.070682 8.954779 37 1 0 -1.027606 6.774964 10.479589 38 1 0 0.624858 5.741225 11.976798 39 1 0 3.197455 4.972067 8.613622 40 1 0 1.520227 5.990351 7.107177 41 1 0 1.956271 8.687225 2.415420 42 1 0 0.444785 10.833865 -0.977528 43 1 0 -1.585661 11.482749 0.372731 44 1 0 -0.939445 11.086315 4.830998 45 1 0 -0.257530 10.108595 6.143625 46 1 0 -0.475118 6.499512 3.636292 47 1 0 -2.250846 6.507581 3.634414 48 1 0 -1.360422 7.421573 2.405476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907972 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638188 4.240740 4.790052 0.000000 5 N 5.436662 3.891316 5.597120 2.838416 0.000000 6 N 5.915075 5.190707 6.208123 3.085072 1.348369 7 N 7.622597 5.343387 5.635059 4.478673 2.190152 8 N 2.553890 5.260151 7.408843 2.765584 4.367287 9 N 9.343901 12.687028 13.156022 9.017597 10.155741 10 C 7.197943 5.855475 6.178415 4.053640 2.080111 11 C 6.593033 4.035206 5.229650 3.790686 1.345227 12 C 4.083233 3.012066 5.822689 2.419818 1.443817 13 C 4.030935 2.883121 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875092 2.436718 3.842160 15 C 3.713295 3.808268 5.596805 2.953028 5.047944 16 C 1.735557 4.222139 7.159200 2.933438 4.256974 17 C 1.713547 6.327683 9.523568 4.980241 5.912157 18 C 2.541054 6.343763 8.777349 4.077288 5.328709 19 C 8.184604 11.570424 12.255068 7.983137 9.155802 20 C 3.980310 7.628434 9.477665 4.755230 6.038318 21 C 4.696554 8.719169 10.834367 6.079148 7.036173 22 C 6.070422 9.944971 11.632038 6.965872 7.945260 23 C 6.760363 10.211987 11.214439 6.769178 7.987801 24 C 6.292556 9.303419 9.909743 5.610707 7.123349 25 C 4.977692 7.983458 8.970619 4.472271 6.099593 26 C 5.258511 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645482 3.656409 28 C 7.587000 4.076726 1.341878 4.030659 4.674992 29 C 7.831498 3.615303 2.349865 4.943024 5.150464 30 C 6.916899 2.342547 3.606889 4.793846 4.714924 31 C 5.596672 1.353438 4.065411 3.682804 3.684840 32 H 7.980650 6.930666 6.830552 4.780092 3.122100 33 H 6.782827 3.431382 5.015700 4.275463 2.135545 34 H 4.110052 4.777577 5.736061 0.976366 3.217362 35 H 2.840966 2.283570 6.222894 3.354573 4.114860 36 H 2.448668 7.237668 10.603239 6.044146 6.836051 37 H 4.420603 8.729430 11.363491 6.582086 7.289987 38 H 6.768007 10.807978 12.681173 7.988270 8.796405 39 H 7.118213 9.743891 9.749163 5.797405 7.448647 40 H 4.920741 7.362480 7.959604 3.619889 5.597366 41 H 6.556613 4.511258 2.589683 2.246041 3.766725 42 H 8.865276 4.503374 2.593572 5.987102 6.119493 43 H 7.356771 2.554236 4.507039 5.763260 5.446318 44 H 4.151769 2.309877 6.139983 3.358440 2.072981 45 H 3.489193 3.837087 6.765938 2.724384 2.041279 46 H 4.206827 4.649765 5.473887 2.615518 5.169267 47 H 3.464306 4.389197 6.571547 3.936617 5.953736 48 H 4.608591 3.471782 4.877948 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416297 0.000000 9 N 9.162939 11.241686 7.628251 0.000000 10 C 1.320702 1.357182 5.717597 9.927945 0.000000 11 C 2.201904 1.320524 5.654942 11.322657 2.084632 12 C 2.428929 3.599160 3.369687 10.039907 3.467600 13 C 3.296760 4.404940 2.968398 10.008631 4.285968 14 C 4.602920 5.889424 2.476518 10.046346 5.720084 15 C 5.731836 6.920457 3.169828 10.357013 6.772328 16 C 4.697795 6.419056 1.303868 8.888699 5.968818 17 C 6.008218 8.025157 2.305287 7.756523 7.324422 18 C 5.221108 7.349929 1.377439 6.859216 6.524978 19 C 8.228267 10.366256 6.483146 1.162239 9.078708 20 C 5.608522 7.846401 2.461030 5.390397 6.827369 21 C 6.522749 8.777609 3.730526 4.829850 7.698387 22 C 7.247501 9.497786 4.874886 3.508083 8.313634 23 C 7.172039 9.376980 5.086128 2.591339 8.142567 24 C 6.347792 8.507678 4.248050 3.509884 7.318956 25 C 5.513713 7.703417 2.867340 4.832067 6.620215 26 C 4.032521 4.368327 4.425231 11.345274 4.659876 27 C 4.408336 4.469454 5.183495 11.515518 4.782691 28 C 5.496017 5.049856 6.532814 12.830089 5.634740 29 C 6.187666 5.515362 7.205975 13.918374 6.311911 30 C 5.926706 5.429379 6.685878 13.787726 6.218841 31 C 4.917777 4.876472 5.360282 12.567065 5.442902 32 H 2.099795 2.149816 6.334945 9.624542 1.081753 33 H 3.230629 2.148021 6.151668 12.269051 3.144841 34 H 3.229010 5.002058 1.921692 8.162673 4.361391 35 H 5.082051 6.130177 3.320910 10.942716 6.139864 36 H 6.876780 8.915201 3.348994 7.712114 8.177481 37 H 6.891972 9.104698 4.071570 5.633662 8.093841 38 H 8.079702 10.312231 5.833898 3.489092 9.114823 39 H 6.607987 8.650369 4.888180 3.492866 7.456544 40 H 5.101092 7.181637 2.519351 5.646941 6.183408 41 H 4.195570 4.527639 4.927259 10.708764 4.579669 42 H 7.135903 6.242021 8.279487 14.920581 7.138386 43 H 6.722916 6.104810 7.446190 14.699344 6.989621 44 H 3.256576 3.959820 4.084381 10.971979 4.115712 45 H 2.511934 4.184315 2.758653 9.215214 3.742739 46 H 5.628509 6.944562 2.986743 9.629660 6.651282 47 H 6.629797 7.911758 3.467921 10.535648 7.733247 48 H 6.080015 6.931679 4.176794 11.319267 6.978185 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788020 2.542724 1.564091 0.000000 15 C 5.879772 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204307 4.782154 4.813015 3.912257 4.670202 18 C 6.661863 4.379523 4.266507 3.668016 4.343728 19 C 10.360926 8.962790 8.925031 8.915562 9.256353 20 C 7.374863 5.359822 5.279502 4.930516 5.474338 21 C 8.368745 6.405267 6.525925 6.142996 6.763842 22 C 9.246660 7.484613 7.592213 7.340619 7.878805 23 C 9.242911 7.673304 7.625209 7.538688 7.927441 24 C 8.352179 6.826711 6.592807 6.594151 6.866881 25 C 7.375544 5.627579 5.337014 5.232399 5.557434 26 C 3.298163 2.514032 1.523567 2.534569 2.995632 27 C 3.710390 3.580682 2.532167 3.620004 3.662516 28 C 4.375657 4.720968 3.806714 4.767385 4.656428 29 C 4.688523 5.079994 4.350247 5.121796 5.096046 30 C 4.363245 4.392023 3.848214 4.420223 4.637411 31 C 3.672802 3.108370 2.562050 3.123246 3.615746 32 H 3.129313 4.453988 5.212209 6.623387 7.622730 33 H 1.081194 2.858399 3.576229 4.862502 5.899875 34 H 4.366782 2.653892 1.922023 2.480057 3.073656 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123988 5.740242 5.872315 4.948580 5.669752 37 H 8.615904 6.560186 6.818624 6.309551 7.041510 38 H 10.087243 8.347767 8.555197 8.272381 8.857743 39 H 8.597719 7.282555 6.933632 7.070184 7.209462 40 H 6.820352 5.136483 4.617543 4.606834 4.785557 41 H 3.993785 3.820293 2.723204 3.860303 3.814277 42 H 5.520899 6.127853 5.434079 6.172878 6.060657 43 H 5.014869 5.072945 4.697425 5.095099 5.350758 44 H 2.726359 1.091399 2.187958 2.814950 4.224995 45 H 3.301555 1.091499 2.176594 2.730012 4.173125 46 H 6.055748 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861763 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735741 6.608066 5.696985 0.000000 20 C 3.594517 2.534559 1.468925 4.228161 0.000000 21 C 4.719759 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267896 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451889 2.423444 25 C 4.157097 3.761967 2.484976 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290042 6.760421 27 C 4.869611 7.232941 6.550392 10.525405 7.367874 28 C 6.123986 8.525267 7.902970 11.860787 8.747641 29 C 6.573553 8.983445 8.548522 12.909425 9.544151 30 C 5.868158 8.211955 7.959617 12.727803 9.090937 31 C 4.526456 6.850062 6.606927 11.486451 7.762238 32 H 6.751977 7.919933 7.032501 8.868954 7.123449 33 H 5.723516 7.622188 7.212806 11.277787 8.073482 34 H 2.436184 4.184679 3.169491 7.100534 3.779845 35 H 2.118643 4.260396 4.329888 9.798371 5.699544 36 H 3.490157 1.080555 2.214651 6.603665 2.938677 37 H 4.826333 2.738685 2.728250 4.582033 2.162193 38 H 6.863801 5.067704 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777507 4.032294 2.684770 4.592373 2.151113 41 H 4.887105 7.130760 6.272193 9.761651 6.903001 42 H 7.638114 10.050433 9.625274 13.927481 10.614802 43 H 6.513103 8.771920 8.661003 13.621292 9.867024 44 H 3.381928 5.137869 5.005717 9.878828 6.125900 45 H 2.550382 3.917352 3.530034 8.124275 4.475613 46 H 2.764065 4.794657 4.184800 8.566124 5.079879 47 H 2.689893 4.481075 4.392491 9.426408 5.577314 48 H 3.434239 5.704169 5.400072 10.234683 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410462 1.385674 0.000000 26 C 8.033780 9.075263 9.029448 7.920550 6.709397 27 C 8.700376 9.608574 9.363332 8.141098 7.055673 28 C 10.083189 10.991814 10.722634 9.478803 8.417613 29 C 10.843165 11.851454 11.708758 10.519748 9.377251 30 C 10.324454 11.432526 11.452550 10.358155 9.126897 31 C 8.970372 10.102101 10.183130 9.140826 7.877975 32 H 7.902010 8.349425 8.074899 7.306853 6.800010 33 H 9.095446 10.057645 10.110039 9.201413 8.145107 34 H 5.110579 6.003484 5.847816 4.729484 3.537599 35 H 6.800736 8.070155 8.398355 7.541222 6.166399 36 H 2.928704 4.249048 5.271936 5.285650 4.289518 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253187 9.046734 8.670189 7.395959 6.411841 42 H 11.920653 12.917990 12.746560 11.537069 10.416423 43 H 11.053955 12.214244 12.317444 11.269087 10.005221 44 H 7.092586 8.250099 8.560376 7.781439 6.545137 45 H 5.418990 6.519393 6.815965 6.094614 4.903518 46 H 6.435286 7.421493 7.300183 6.144107 4.914720 47 H 6.773055 7.928161 8.083019 7.119450 5.808726 48 H 7.826867 8.928786 8.928319 7.816192 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390763 0.000000 31 C 1.395914 2.380306 2.723562 2.395385 1.384899 32 H 5.632360 5.619142 6.445089 7.211828 7.222889 33 H 3.133940 3.638430 4.047224 4.051548 3.593583 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760414 4.038210 4.995288 5.051056 4.097997 36 H 7.295014 8.309026 9.596138 10.023517 9.207204 37 H 8.337200 9.144823 10.514364 11.160485 10.517379 38 H 10.054510 10.633256 12.018605 12.848777 12.383767 39 H 8.143517 8.179305 9.463104 10.596735 10.577000 40 H 5.888125 6.118049 7.457735 8.466621 8.308275 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084138 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736128 3.983711 4.921160 4.976795 4.043478 45 H 3.459559 4.486997 5.711448 6.133493 5.428809 46 H 3.321162 3.652277 4.735097 5.441105 5.223922 47 H 4.005067 4.724222 5.637666 5.959450 5.405800 48 H 2.663180 3.187434 3.925588 4.235473 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483084 0.000000 33 H 3.099038 4.160671 0.000000 34 H 4.432177 4.992602 4.943474 0.000000 35 H 2.826888 7.117660 4.779482 3.483022 0.000000 36 H 7.847487 8.722829 8.547671 5.226737 5.203741 37 H 9.140239 8.363631 9.278248 5.640305 6.814245 38 H 11.037462 9.107767 10.902364 7.027939 8.939604 39 H 9.436726 7.355949 9.471066 5.015975 8.079450 40 H 7.118465 6.432054 7.550268 2.749085 5.623585 41 H 3.368667 5.273175 4.193594 3.168535 4.519166 42 H 3.389583 7.994760 4.818569 6.929466 6.058261 43 H 2.135477 8.013878 4.107961 6.553553 4.569805 44 H 2.800648 5.152354 2.688989 3.638213 2.564083 45 H 4.101928 4.590905 3.792128 2.551069 3.022427 46 H 4.247330 7.394411 6.229619 2.649470 3.061933 47 H 4.426932 8.580168 6.823549 3.884172 2.514480 48 H 3.065670 7.872803 5.720514 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306848 0.000000 38 H 4.709205 2.457821 0.000000 39 H 6.300258 4.958166 4.303582 0.000000 40 H 4.761554 4.298864 4.957516 2.473737 0.000000 41 H 8.207775 8.808580 10.093142 7.332165 5.429166 42 H 11.086562 12.243698 13.920559 11.572728 9.485708 43 H 9.717754 11.163478 13.134149 11.540341 9.228529 44 H 6.028967 7.106483 9.059773 8.294951 6.099166 45 H 4.822909 5.523287 7.340193 6.664963 4.587896 46 H 5.806159 6.871087 8.446833 6.371397 4.035801 47 H 5.371781 6.958752 8.857333 7.538853 5.152534 48 H 6.700822 8.106798 9.918423 8.081795 5.696712 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976521 4.522267 0.000000 45 H 4.562972 7.192362 6.079099 1.773114 0.000000 46 H 3.491170 6.396887 6.059438 4.762529 4.399948 47 H 4.892508 6.874094 5.986096 4.910844 4.820452 48 H 3.549990 5.132954 4.547080 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917512276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000025 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3162. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3457 3382. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3162. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2413 2236. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000270 -0.000000246 -0.000000371 2 9 0.000000314 0.000000340 0.000000204 3 9 0.000000435 0.000001051 0.000000279 4 8 0.000000051 0.000000079 0.000000161 5 7 0.000000030 0.000000121 0.000000410 6 7 -0.000000236 0.000000023 0.000000532 7 7 -0.000000117 0.000000323 0.000000883 8 7 0.000000081 -0.000000363 0.000000093 9 7 -0.000000348 -0.000001097 -0.000000508 10 6 0.000000024 -0.000000082 0.000000843 11 6 -0.000000174 0.000000146 0.000000877 12 6 0.000000042 0.000000118 0.000000295 13 6 0.000000192 0.000000221 0.000000132 14 6 0.000000125 0.000000276 -0.000000272 15 6 0.000000197 0.000000294 -0.000000401 16 6 -0.000000061 -0.000000171 -0.000000297 17 6 -0.000000034 -0.000000580 -0.000000513 18 6 -0.000000056 -0.000000452 -0.000000412 19 6 -0.000000414 -0.000000952 -0.000000552 20 6 -0.000000246 -0.000000544 -0.000000500 21 6 -0.000000306 -0.000000833 -0.000000483 22 6 -0.000000186 -0.000001040 -0.000000450 23 6 -0.000000302 -0.000000815 -0.000000581 24 6 -0.000000251 -0.000000589 -0.000000352 25 6 -0.000000076 -0.000000529 -0.000000300 26 6 0.000000154 0.000000528 0.000000100 27 6 0.000000237 0.000000644 0.000000253 28 6 0.000000411 0.000000818 0.000000394 29 6 0.000000351 0.000001031 0.000000252 30 6 0.000000232 0.000000835 0.000000379 31 6 0.000000003 0.000000591 0.000000489 32 1 -0.000000097 -0.000000007 0.000000902 33 1 0.000000069 0.000000371 0.000000800 34 1 0.000000051 0.000000130 -0.000000203 35 1 0.000000037 0.000000206 -0.000000146 36 1 -0.000000223 -0.000000721 -0.000000472 37 1 -0.000000350 -0.000000918 -0.000000405 38 1 -0.000000421 -0.000001161 -0.000000471 39 1 -0.000000182 -0.000000488 -0.000000411 40 1 -0.000000073 -0.000000267 -0.000000363 41 1 0.000000202 0.000000623 0.000000122 42 1 0.000000434 0.000001188 0.000000385 43 1 0.000000289 0.000000883 0.000000392 44 1 -0.000000042 0.000000074 0.000000315 45 1 -0.000000145 -0.000000155 0.000000256 46 1 0.000000210 0.000000312 -0.000000413 47 1 0.000000172 0.000000260 -0.000000544 48 1 0.000000266 0.000000526 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001188 RMS 0.000000456 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 0.000000056 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= 4.96D-11 DEPred=-1.00D-11 R=-4.94D+00 Trust test=-4.94D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.15515681D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.521984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974690 6.690760 2 9 0 -2.005712 10.809888 2.800687 3 9 0 2.376881 9.376348 -0.045206 4 8 0 1.082204 8.429155 4.468245 5 7 0 1.113724 11.197463 5.094418 6 7 0 2.110730 10.925700 5.960573 7 7 0 2.709671 12.600569 4.564309 8 7 0 -0.487484 7.381425 6.489830 9 7 0 3.762025 4.214168 11.976210 10 6 0 3.041271 11.791812 5.602527 11 6 0 1.488458 12.192839 4.270745 12 6 0 -0.111224 10.433392 5.111896 13 6 0 -0.056026 9.193827 4.178893 14 6 0 -1.351085 8.339118 4.375554 15 6 0 -1.359636 7.114138 3.454088 16 6 0 -1.472871 7.892050 5.805471 17 6 0 -2.183145 7.278341 8.048179 18 6 0 -0.863339 7.033938 7.768627 19 6 0 2.979136 4.695372 11.264642 20 6 0 0.124099 6.441114 8.680366 21 6 0 -0.114187 6.366103 10.060064 22 6 0 0.815957 5.792545 10.910350 23 6 0 2.015209 5.286092 10.390445 24 6 0 2.268732 5.363311 9.014989 25 6 0 1.329039 5.936201 8.173047 26 6 0 0.063085 9.648904 2.729764 27 6 0 1.179772 9.297356 1.971189 28 6 0 1.290967 9.730394 0.659123 29 6 0 0.322972 10.513906 0.051133 30 6 0 -0.795761 10.871926 0.795770 31 6 0 -0.904814 10.438426 2.106544 32 1 0 3.992243 11.844986 6.115377 33 1 0 0.847743 12.585387 3.493333 34 1 0 0.913500 7.994713 5.326201 35 1 0 -2.211898 8.970712 4.138445 36 1 0 -2.733201 7.070675 8.954773 37 1 0 -1.027590 6.775003 10.479590 38 1 0 0.624872 5.741268 11.976804 39 1 0 3.197439 4.972032 8.613622 40 1 0 1.520212 5.990313 7.107173 41 1 0 1.956273 8.687227 2.415415 42 1 0 0.444781 10.833876 -0.977525 43 1 0 -1.585664 11.482756 0.372739 44 1 0 -0.939445 11.086308 4.830999 45 1 0 -0.257529 10.108587 6.143625 46 1 0 -0.475114 6.499508 3.636287 47 1 0 -2.250842 6.507578 3.634405 48 1 0 -1.360415 7.421571 2.405470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907965 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436662 3.891311 5.597121 2.838418 0.000000 6 N 5.915078 5.190702 6.208117 3.085068 1.348369 7 N 7.622596 5.343383 5.635068 4.478680 2.190152 8 N 2.553891 5.260147 7.408846 2.765586 4.367286 9 N 9.343900 12.687022 13.156031 9.017598 10.155735 10 C 7.197945 5.855469 6.178412 4.053641 2.080111 11 C 6.593030 4.035202 5.229661 3.790695 1.345227 12 C 4.083232 3.012062 5.822690 2.419819 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875091 2.436718 3.842160 15 C 3.713295 3.808269 5.596804 2.953027 5.047944 16 C 1.735558 4.222135 7.159201 2.933439 4.256974 17 C 1.713547 6.327676 9.523569 4.980242 5.912155 18 C 2.541054 6.343756 8.777352 4.077289 5.328707 19 C 8.184603 11.570417 12.255077 7.983138 9.155797 20 C 3.980310 7.628427 9.477670 4.755232 6.038314 21 C 4.696554 8.719154 10.834366 6.079143 7.036153 22 C 6.070422 9.944957 11.632039 6.965867 7.945241 23 C 6.760362 10.211981 11.214447 6.769180 7.987796 24 C 6.292555 9.303419 9.909758 5.610715 7.123359 25 C 4.977691 7.983460 8.970634 4.472281 6.099606 26 C 5.258509 2.373359 3.623314 2.355569 3.015538 27 C 6.417899 3.622585 2.346308 2.645483 3.656409 28 C 7.586998 4.076726 1.341879 4.030660 4.674992 29 C 7.831495 3.615303 2.349865 4.943025 5.150462 30 C 6.916894 2.342547 3.606890 4.793846 4.714922 31 C 5.596668 1.353438 4.065411 3.682803 3.684837 32 H 7.980654 6.930661 6.830546 4.780091 3.122100 33 H 6.782821 3.431379 5.015721 4.275475 2.135545 34 H 4.110056 4.777575 5.736063 0.976365 3.217362 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237661 10.603240 6.044148 6.836048 37 H 4.420603 8.729408 11.363484 6.582075 7.289956 38 H 6.768008 10.807960 12.681170 7.988263 8.796379 39 H 7.118212 9.743898 9.749186 5.797419 7.448668 40 H 4.920739 7.362490 7.959626 3.619909 5.597394 41 H 6.556614 4.511258 2.589683 2.246043 3.766727 42 H 8.865272 4.503374 2.593573 5.987103 6.119491 43 H 7.356765 2.554236 4.507039 5.763260 5.446315 44 H 4.151766 2.309871 6.139981 3.358440 2.072981 45 H 3.489192 3.837082 6.765939 2.724385 2.041279 46 H 4.206827 4.649767 5.473890 2.615517 5.169268 47 H 3.464306 4.389196 6.571546 3.936616 5.953736 48 H 4.608591 3.471785 4.877945 3.352112 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416299 0.000000 9 N 9.162932 11.241683 7.628250 0.000000 10 C 1.320702 1.357182 5.717598 9.927940 0.000000 11 C 2.201903 1.320524 5.654943 11.322653 2.084633 12 C 2.428929 3.599160 3.369685 10.039901 3.467600 13 C 3.296756 4.404943 2.968398 10.008629 4.285967 14 C 4.602918 5.889426 2.476519 10.046346 5.720083 15 C 5.731833 6.920460 3.169830 10.357016 6.772326 16 C 4.697796 6.419057 1.303868 8.888698 5.968820 17 C 6.008219 8.025155 2.305287 7.756521 7.324422 18 C 5.221107 7.349927 1.377438 6.859215 6.524977 19 C 8.228261 10.366254 6.483145 1.162239 9.078704 20 C 5.608519 7.846399 2.461030 5.390397 6.827367 21 C 6.522731 8.777589 3.730523 4.829850 7.698368 22 C 7.247483 9.497767 4.874884 3.508083 8.313615 23 C 7.172034 9.376978 5.086127 2.591339 8.142564 24 C 6.347803 8.507695 4.248051 3.509883 7.318971 25 C 5.513727 7.703436 2.867342 4.832066 6.620233 26 C 4.032515 4.368329 4.425232 11.345274 4.659873 27 C 4.408330 4.469461 5.183498 11.515523 4.782688 28 C 5.496011 5.049862 6.532816 12.830095 5.634736 29 C 6.187659 5.515365 7.205976 13.918377 6.311907 30 C 5.926699 5.429378 6.685877 13.787726 6.218836 31 C 4.917771 4.876471 5.360281 12.567062 5.442898 32 H 2.099795 2.149816 6.334946 9.624538 1.081753 33 H 3.230629 2.148021 6.151669 12.269048 3.144841 34 H 3.229005 5.002062 1.921694 8.162673 4.361391 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876781 8.915198 3.348993 7.712112 8.177482 37 H 6.891941 9.104663 4.071566 5.633663 8.093809 38 H 8.079675 10.312201 5.833895 3.489092 9.114794 39 H 6.608008 8.650401 4.888182 3.492866 7.456573 40 H 5.101122 7.181675 2.519355 5.646940 6.183443 41 H 4.195565 4.527649 4.927263 10.708771 4.579668 42 H 7.135896 6.242023 8.279488 14.920586 7.138381 43 H 6.722910 6.104807 7.446188 14.699342 6.989616 44 H 3.256577 3.959817 4.084378 10.971971 4.115712 45 H 2.511938 4.184314 2.758650 9.215206 3.742741 46 H 5.628505 6.944568 2.986744 9.629664 6.651281 47 H 6.629794 7.911761 3.467923 10.535653 7.733246 48 H 6.080010 6.931681 4.176795 11.319270 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374603 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879776 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204302 4.782151 4.813014 3.912256 4.670204 18 C 6.661861 4.379519 4.266505 3.668016 4.343730 19 C 10.360923 8.962784 8.925029 8.915562 9.256356 20 C 7.374860 5.359817 5.279501 4.930516 5.474341 21 C 8.368724 6.405250 6.525916 6.142993 6.763846 22 C 9.246641 7.484597 7.592205 7.340617 7.878810 23 C 9.242908 7.673298 7.625207 7.538688 7.927444 24 C 8.352193 6.826716 6.592812 6.594153 6.866882 25 C 7.375560 5.627587 5.337021 5.232402 5.557435 26 C 3.298169 2.514032 1.523566 2.534569 2.995633 27 C 3.710400 3.580682 2.532167 3.620004 3.662516 28 C 4.375666 4.720967 3.806714 4.767384 4.656428 29 C 4.688528 5.079992 4.350247 5.121795 5.096047 30 C 4.363247 4.392021 3.848213 4.420222 4.637411 31 C 3.672803 3.108367 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212206 6.623386 7.622728 33 H 1.081194 2.858399 3.576237 4.862506 5.899883 34 H 4.366787 2.653892 1.922022 2.480058 3.073657 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123982 5.740239 5.872314 4.948580 5.669754 37 H 8.615869 6.560158 6.818609 6.309545 7.041515 38 H 10.087214 8.347744 8.555186 8.272378 8.857750 39 H 8.597746 7.282568 6.933643 7.070188 7.209462 40 H 6.820385 5.136503 4.617559 4.606840 4.785555 41 H 3.993797 3.820294 2.723205 3.860303 3.814276 42 H 5.520904 6.127852 5.434079 6.172877 6.060657 43 H 5.014868 5.072942 4.697424 5.095097 5.350759 44 H 2.726355 1.091399 2.187957 2.814948 4.224994 45 H 3.301554 1.091499 2.176595 2.730012 4.173125 46 H 6.055755 4.217260 2.780181 2.167488 1.092404 47 H 6.834434 4.708818 3.511356 2.171037 1.093014 48 H 5.861768 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290042 6.760421 27 C 4.869611 7.232942 6.550393 10.525409 7.367877 28 C 6.123986 8.525267 7.902972 11.860793 8.747644 29 C 6.573552 8.983443 8.548522 12.909428 9.544152 30 C 5.868156 8.211951 7.959615 12.727803 9.090935 31 C 4.526453 6.850058 6.606924 11.486448 7.762235 32 H 6.751978 7.919936 7.032502 8.868951 7.123449 33 H 5.723517 7.622181 7.212803 11.277784 8.073478 34 H 2.436186 4.184682 3.169493 7.100534 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826330 2.738688 2.728249 4.582034 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777509 4.032290 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761658 6.903006 42 H 7.638113 10.050431 9.625273 13.927485 10.614803 43 H 6.513100 8.771914 8.660999 13.621290 9.867021 44 H 3.381926 5.137864 5.005712 9.878821 6.125894 45 H 2.550381 3.917349 3.530029 8.124267 4.475606 46 H 2.764064 4.794658 4.184802 8.566128 5.079881 47 H 2.689893 4.481078 4.392495 9.426414 5.577318 48 H 3.434239 5.704171 5.400074 10.234686 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033773 9.075257 9.029448 7.920557 6.709406 27 C 8.700372 9.608572 9.363336 8.141109 7.055684 28 C 10.083185 10.991812 10.722638 9.478815 8.417625 29 C 10.843158 11.851450 11.708760 10.519759 9.377262 30 C 10.324444 11.432518 11.452549 10.358162 9.126904 31 C 8.970362 10.102091 10.183127 9.140831 7.877981 32 H 7.901992 8.349406 8.074897 7.306870 6.800028 33 H 9.095425 10.057626 10.110036 9.201427 8.145123 34 H 5.110574 6.003480 5.847816 4.729491 3.537609 35 H 6.800732 8.070151 8.398354 7.541224 6.166401 36 H 2.928707 4.249049 5.271934 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253186 9.046735 8.670196 7.395973 6.411855 42 H 11.920647 12.917986 12.746564 11.537080 10.416434 43 H 11.053943 12.214234 12.317441 11.269093 10.005227 44 H 7.092567 8.250083 8.560369 7.781443 6.545143 45 H 5.418970 6.519375 6.815957 6.094618 4.903525 46 H 6.435291 7.421499 7.300187 6.144108 4.914720 47 H 6.773064 7.928171 8.083025 7.119450 5.808725 48 H 7.826871 8.928790 8.928321 7.816193 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632356 5.619137 6.445083 7.211822 7.222883 33 H 3.133952 3.638449 4.047243 4.051562 3.593591 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023514 9.207200 37 H 8.337186 9.144813 10.514353 11.160471 10.517362 38 H 10.054499 10.633250 12.018599 12.848768 12.383755 39 H 8.143530 8.179323 9.463123 10.596751 10.577013 40 H 5.888141 6.118068 7.457755 8.466639 8.308290 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921158 4.976792 4.043474 45 H 3.459559 4.486998 5.711448 6.133492 5.428806 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005067 4.724221 5.637665 5.959448 5.405798 48 H 2.663180 3.187431 3.925585 4.235473 3.849016 31 32 33 34 35 31 C 0.000000 32 H 6.483079 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432176 4.992600 4.943482 0.000000 35 H 2.826885 7.117659 4.779482 3.483023 0.000000 36 H 7.847483 8.722833 8.547663 5.226740 5.203740 37 H 9.140221 8.363600 9.278212 5.640296 6.814238 38 H 11.037448 9.107738 10.902335 7.027933 8.939599 39 H 9.436737 7.355979 9.471093 5.015986 8.079454 40 H 7.118479 6.432090 7.550301 2.749105 5.623590 41 H 3.368667 5.273171 4.193614 3.168537 4.519165 42 H 3.389583 7.994753 4.818582 6.929467 6.058257 43 H 2.135477 8.013872 4.107964 6.553552 4.569801 44 H 2.800644 5.152355 2.688983 3.638212 2.564082 45 H 4.101925 4.590908 3.792125 2.551069 3.022427 46 H 4.247332 7.394409 6.229631 2.649470 3.061933 47 H 4.426931 8.580166 6.823554 3.884174 2.514479 48 H 3.065672 7.872798 5.720524 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306858 0.000000 38 H 4.709209 2.457822 0.000000 39 H 6.300252 4.958166 4.303582 0.000000 40 H 4.761547 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808573 10.093139 7.332185 5.429188 42 H 11.086560 12.243685 13.920551 11.572746 9.485726 43 H 9.717747 11.163459 13.134134 11.540353 9.228542 44 H 6.028962 7.106454 9.059750 8.294963 6.099183 45 H 4.822905 5.523257 7.340169 6.664974 4.587915 46 H 5.806159 6.871093 8.446841 6.371396 4.035796 47 H 5.371784 6.958765 8.857346 7.538850 5.152526 48 H 6.700824 8.106801 9.918428 8.081795 5.696711 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976517 4.522262 0.000000 45 H 4.562974 7.192361 6.079096 1.773114 0.000000 46 H 3.491172 6.396891 6.059441 4.762528 4.399948 47 H 4.892507 6.874093 5.986095 4.910842 4.820451 48 H 3.549986 5.132954 4.547082 4.414827 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918363030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000018 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2428 607. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2792 367. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 0.000000016 -0.000000371 -0.000000336 2 9 0.000000148 0.000000425 0.000000170 3 9 0.000000377 0.000001070 0.000000316 4 8 0.000000072 0.000000260 -0.000000041 5 7 -0.000000064 0.000000123 0.000000593 6 7 -0.000000087 -0.000000105 0.000000564 7 7 -0.000000018 0.000000211 0.000000874 8 7 -0.000000054 -0.000000195 -0.000000334 9 7 -0.000000351 -0.000001109 -0.000000501 10 6 -0.000000159 0.000000113 0.000000836 11 6 0.000000028 0.000000223 0.000000743 12 6 -0.000000015 0.000000060 0.000000352 13 6 0.000000078 0.000000231 0.000000096 14 6 0.000000079 0.000000078 -0.000000164 15 6 0.000000180 0.000000308 -0.000000397 16 6 -0.000000057 -0.000000009 -0.000000289 17 6 -0.000000193 -0.000000512 -0.000000367 18 6 -0.000000169 -0.000000467 -0.000000332 19 6 -0.000000495 -0.000000879 -0.000000639 20 6 -0.000000197 -0.000000590 -0.000000412 21 6 -0.000000272 -0.000000871 -0.000000367 22 6 -0.000000250 -0.000001029 -0.000000497 23 6 -0.000000224 -0.000000892 -0.000000402 24 6 -0.000000176 -0.000000596 -0.000000297 25 6 -0.000000093 -0.000000472 -0.000000393 26 6 0.000000234 0.000000463 0.000000166 27 6 0.000000244 0.000000661 0.000000204 28 6 0.000000321 0.000000910 0.000000277 29 6 0.000000353 0.000000976 0.000000378 30 6 0.000000305 0.000000807 0.000000343 31 6 0.000000133 0.000000633 0.000000246 32 1 -0.000000163 -0.000000013 0.000000875 33 1 0.000000038 0.000000371 0.000000772 34 1 0.000000006 0.000000009 0.000000020 35 1 0.000000107 0.000000155 -0.000000086 36 1 -0.000000234 -0.000000730 -0.000000502 37 1 -0.000000345 -0.000000973 -0.000000427 38 1 -0.000000440 -0.000001187 -0.000000520 39 1 -0.000000155 -0.000000469 -0.000000440 40 1 -0.000000048 -0.000000254 -0.000000389 41 1 0.000000234 0.000000596 0.000000168 42 1 0.000000423 0.000001173 0.000000440 43 1 0.000000313 0.000000869 0.000000385 44 1 -0.000000011 0.000000066 0.000000390 45 1 -0.000000088 -0.000000140 0.000000255 46 1 0.000000200 0.000000311 -0.000000432 47 1 0.000000203 0.000000260 -0.000000568 48 1 0.000000263 0.000000500 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001187 RMS 0.000000451 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 0.000000035 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -1.77D-11 DEPred=-6.52D-12 R= 2.72D+00 Trust test= 2.72D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.97251991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 -0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 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-0.00421 D11 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00001 -0.00001 -1.57247 D15 2.56492 -0.00000 0.00000 -0.00001 -0.00001 2.56492 D16 0.52385 -0.00000 0.00000 -0.00001 -0.00001 0.52384 D17 1.52624 -0.00000 0.00000 -0.00001 -0.00001 1.52623 D18 -0.61956 -0.00000 0.00000 -0.00001 -0.00001 -0.61957 D19 -2.66064 -0.00000 0.00000 -0.00001 -0.00001 -2.66065 D20 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 -0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D30 0.91530 -0.00000 0.00000 -0.00000 -0.00000 0.91530 D31 3.03274 -0.00000 0.00000 -0.00000 -0.00000 3.03274 D32 -1.13711 0.00000 0.00000 -0.00000 -0.00000 -1.13711 D33 3.04566 -0.00000 0.00000 -0.00000 -0.00000 3.04566 D34 -1.12008 -0.00000 0.00000 -0.00000 -0.00000 -1.12008 D35 0.99325 0.00000 0.00000 0.00000 0.00000 0.99325 D36 -1.14883 0.00000 0.00000 0.00000 0.00000 -1.14883 D37 0.96861 -0.00000 0.00000 -0.00000 -0.00000 0.96861 D38 3.08195 0.00000 0.00000 0.00000 0.00000 3.08195 D39 -1.04907 0.00000 0.00000 -0.00000 -0.00000 -1.04907 D40 1.07927 -0.00000 0.00000 -0.00000 -0.00000 1.07927 D41 -3.13973 0.00000 0.00000 -0.00000 -0.00000 -3.13973 D42 3.12177 0.00000 0.00000 -0.00000 -0.00000 3.12177 D43 -1.03307 -0.00000 0.00000 -0.00000 -0.00000 -1.03307 D44 1.03112 0.00000 0.00000 -0.00000 -0.00000 1.03112 D45 1.01597 -0.00000 0.00000 -0.00000 -0.00000 1.01597 D46 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D47 -1.07469 -0.00000 0.00000 -0.00000 -0.00000 -1.07469 D48 -0.01481 -0.00000 0.00000 -0.00000 -0.00000 -0.01481 D49 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13958 D50 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 D51 -1.05800 -0.00000 0.00000 -0.00000 -0.00000 -1.05800 D52 -2.11352 0.00000 0.00000 -0.00000 -0.00000 -2.11352 D53 1.04489 0.00000 0.00000 -0.00000 -0.00000 1.04489 D54 1.00530 0.00000 0.00000 -0.00000 -0.00000 1.00530 D55 3.10089 0.00000 0.00000 -0.00000 -0.00000 3.10089 D56 -1.09044 0.00000 0.00000 -0.00000 -0.00000 -1.09044 D57 -1.13255 -0.00000 0.00000 -0.00000 -0.00000 -1.13255 D58 0.96304 -0.00000 0.00000 -0.00000 -0.00000 0.96304 D59 3.05489 -0.00000 0.00000 -0.00000 -0.00000 3.05489 D60 3.08475 0.00000 0.00000 -0.00000 -0.00000 3.08475 D61 -1.10285 0.00000 0.00000 -0.00000 -0.00000 -1.10285 D62 0.98900 0.00000 0.00000 -0.00000 -0.00000 0.98900 D63 2.36158 0.00000 0.00000 0.00000 0.00000 2.36158 D64 -0.80685 0.00000 0.00000 -0.00000 -0.00000 -0.80685 D65 -1.77326 0.00000 0.00000 0.00000 0.00000 -1.77326 D66 1.34150 -0.00000 0.00000 -0.00000 -0.00000 1.34150 D67 0.30085 0.00000 0.00000 0.00000 0.00000 0.30085 D68 -2.86757 -0.00000 0.00000 -0.00000 -0.00000 -2.86758 D69 -0.01272 -0.00000 0.00000 0.00000 0.00000 -0.01272 D70 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D71 3.10374 -0.00000 0.00000 0.00000 0.00000 3.10374 D72 -0.02226 0.00000 0.00000 0.00000 0.00000 -0.02226 D73 2.87517 0.00000 0.00000 0.00002 0.00002 2.87519 D74 -0.26814 0.00000 0.00000 0.00002 0.00002 -0.26812 D75 -0.28281 0.00000 0.00000 0.00002 0.00002 -0.28279 D76 2.85706 0.00000 0.00000 0.00002 0.00002 2.85708 D77 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D78 -0.03126 0.00000 0.00000 0.00000 0.00000 -0.03126 D79 -0.01059 -0.00000 0.00000 0.00000 0.00000 -0.01059 D80 3.11204 0.00000 0.00000 0.00000 0.00000 3.11204 D81 -3.13240 -0.00000 0.00000 -0.00000 -0.00000 -3.13241 D82 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D83 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D84 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12551 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.359377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974696 6.690765 2 9 0 -2.005714 10.809888 2.800682 3 9 0 2.376881 9.376340 -0.045205 4 8 0 1.082203 8.429159 4.468248 5 7 0 1.113726 11.197466 5.094416 6 7 0 2.110727 10.925708 5.960577 7 7 0 2.709678 12.600563 4.564300 8 7 0 -0.487485 7.381431 6.489833 9 7 0 3.762025 4.214160 11.976204 10 6 0 3.041271 11.791815 5.602528 11 6 0 1.488466 12.192833 4.270735 12 6 0 -0.111224 10.433398 5.111894 13 6 0 -0.056028 9.193830 4.178893 14 6 0 -1.351087 8.339122 4.375557 15 6 0 -1.359639 7.114141 3.454094 16 6 0 -1.472872 7.892056 5.805475 17 6 0 -2.183145 7.278346 8.048184 18 6 0 -0.863339 7.033942 7.768630 19 6 0 2.979137 4.695366 11.264638 20 6 0 0.124099 6.441115 8.680367 21 6 0 -0.114195 6.366081 10.060063 22 6 0 0.815949 5.792521 10.910346 23 6 0 2.015209 5.286088 10.390443 24 6 0 2.268741 5.363330 9.014990 25 6 0 1.329048 5.936222 8.173050 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297354 1.971190 28 6 0 1.290967 9.730388 0.659123 29 6 0 0.322972 10.513899 0.051131 30 6 0 -0.795761 10.871922 0.795766 31 6 0 -0.904815 10.438425 2.106541 32 1 0 3.992241 11.844991 6.115381 33 1 0 0.847756 12.585375 3.493316 34 1 0 0.913497 7.994717 5.326204 35 1 0 -2.211900 8.970716 4.138449 36 1 0 -2.733201 7.070681 8.954778 37 1 0 -1.027606 6.774965 10.479589 38 1 0 0.624856 5.741226 11.976799 39 1 0 3.197454 4.972066 8.613624 40 1 0 1.520227 5.990350 7.107178 41 1 0 1.956271 8.687226 2.415418 42 1 0 0.444782 10.833866 -0.977528 43 1 0 -1.585664 11.482750 0.372733 44 1 0 -0.939444 11.086314 4.830998 45 1 0 -0.257529 10.108594 6.143624 46 1 0 -0.475116 6.499511 3.636292 47 1 0 -2.250845 6.507580 3.634413 48 1 0 -1.360420 7.421572 2.405475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240740 4.790052 0.000000 5 N 5.436663 3.891315 5.597121 2.838416 0.000000 6 N 5.915076 5.190706 6.208123 3.085072 1.348369 7 N 7.622597 5.343387 5.635061 4.478673 2.190152 8 N 2.553890 5.260150 7.408845 2.765585 4.367286 9 N 9.343900 12.687027 13.156026 9.017598 10.155741 10 C 7.197944 5.855474 6.178416 4.053640 2.080111 11 C 6.593033 4.035206 5.229651 3.790687 1.345227 12 C 4.083233 3.012066 5.822690 2.419818 1.443817 13 C 4.030935 2.883121 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875092 2.436718 3.842160 15 C 3.713294 3.808268 5.596804 2.953027 5.047943 16 C 1.735557 4.222138 7.159201 2.933438 4.256974 17 C 1.713547 6.327681 9.523568 4.980242 5.912157 18 C 2.541054 6.343761 8.777350 4.077289 5.328709 19 C 8.184604 11.570422 12.255072 7.983138 9.155802 20 C 3.980310 7.628432 9.477667 4.755232 6.038318 21 C 4.696554 8.719167 10.834369 6.079149 7.036172 22 C 6.070422 9.944969 11.632041 6.965873 7.945260 23 C 6.760363 10.211986 11.214442 6.769180 7.987801 24 C 6.292556 9.303418 9.909747 5.610708 7.123350 25 C 4.977692 7.983458 8.970623 4.472273 6.099594 26 C 5.258510 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645483 3.656409 28 C 7.587000 4.076727 1.341878 4.030659 4.674992 29 C 7.831497 3.615303 2.349865 4.943025 5.150464 30 C 6.916897 2.342546 3.606890 4.793846 4.714924 31 C 5.596670 1.353438 4.065411 3.682804 3.684840 32 H 7.980651 6.930666 6.830552 4.780092 3.122100 33 H 6.782826 3.431382 5.015702 4.275464 2.135545 34 H 4.110054 4.777577 5.736062 0.976366 3.217362 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237666 10.603240 6.044148 6.836051 37 H 4.420603 8.729428 11.363493 6.582087 7.289987 38 H 6.768007 10.807976 12.681176 7.988272 8.796405 39 H 7.118213 9.743891 9.749168 5.797407 7.448648 40 H 4.920741 7.362480 7.959608 3.619890 5.597367 41 H 6.556613 4.511258 2.589683 2.246042 3.766725 42 H 8.865274 4.503374 2.593572 5.987103 6.119493 43 H 7.356769 2.554236 4.507039 5.763260 5.446318 44 H 4.151768 2.309875 6.139982 3.358440 2.072981 45 H 3.489193 3.837086 6.765938 2.724384 2.041279 46 H 4.206827 4.649766 5.473888 2.615517 5.169267 47 H 3.464305 4.389197 6.571546 3.936616 5.953736 48 H 4.608591 3.471783 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416297 0.000000 9 N 9.162939 11.241686 7.628251 0.000000 10 C 1.320702 1.357182 5.717597 9.927945 0.000000 11 C 2.201903 1.320524 5.654942 11.322657 2.084632 12 C 2.428929 3.599160 3.369687 10.039907 3.467600 13 C 3.296759 4.404940 2.968399 10.008631 4.285968 14 C 4.602920 5.889424 2.476519 10.046346 5.720084 15 C 5.731836 6.920457 3.169828 10.357012 6.772327 16 C 4.697795 6.419055 1.303868 8.888699 5.968818 17 C 6.008218 8.025157 2.305286 7.756522 7.324422 18 C 5.221108 7.349929 1.377439 6.859215 6.524978 19 C 8.228267 10.366257 6.483145 1.162239 9.078708 20 C 5.608522 7.846401 2.461030 5.390397 6.827369 21 C 6.522750 8.777610 3.730525 4.829849 7.698388 22 C 7.247501 9.497786 4.874886 3.508082 8.313635 23 C 7.172040 9.376980 5.086128 2.591339 8.142568 24 C 6.347792 8.507679 4.248050 3.509883 7.318956 25 C 5.513713 7.703418 2.867340 4.832066 6.620216 26 C 4.032521 4.368327 4.425232 11.345275 4.659876 27 C 4.408336 4.469455 5.183497 11.515520 4.782691 28 C 5.496018 5.049857 6.532815 12.830091 5.634740 29 C 6.187666 5.515363 7.205976 13.918376 6.311912 30 C 5.926705 5.429379 6.685878 13.787727 6.218841 31 C 4.917776 4.876472 5.360282 12.567065 5.442902 32 H 2.099795 2.149816 6.334945 9.624543 1.081753 33 H 3.230629 2.148021 6.151668 12.269051 3.144841 34 H 3.229008 5.002057 1.921693 8.162673 4.361391 35 H 5.082051 6.130177 3.320910 10.942716 6.139864 36 H 6.876780 8.915201 3.348994 7.712113 8.177482 37 H 6.891972 9.104698 4.071570 5.633662 8.093842 38 H 8.079702 10.312231 5.833898 3.489092 9.114824 39 H 6.607987 8.650370 4.888180 3.492866 7.456545 40 H 5.101093 7.181639 2.519351 5.646940 6.183409 41 H 4.195570 4.527640 4.927261 10.708767 4.579669 42 H 7.135903 6.242022 8.279488 14.920583 7.138386 43 H 6.722916 6.104810 7.446189 14.699345 6.989621 44 H 3.256576 3.959820 4.084380 10.971978 4.115712 45 H 2.511935 4.184315 2.758652 9.215213 3.742740 46 H 5.628508 6.944562 2.986743 9.629659 6.651281 47 H 6.629796 7.911758 3.467921 10.535647 7.733247 48 H 6.080014 6.931679 4.176794 11.319266 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788020 2.542724 1.564091 0.000000 15 C 5.879772 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204306 4.782154 4.813015 3.912257 4.670202 18 C 6.661863 4.379523 4.266507 3.668016 4.343728 19 C 10.360927 8.962790 8.925031 8.915561 9.256352 20 C 7.374863 5.359822 5.279503 4.930516 5.474338 21 C 8.368744 6.405267 6.525926 6.142996 6.763842 22 C 9.246659 7.484613 7.592213 7.340619 7.878805 23 C 9.242911 7.673304 7.625209 7.538688 7.927441 24 C 8.352179 6.826711 6.592808 6.594151 6.866881 25 C 7.375545 5.627579 5.337015 5.232399 5.557435 26 C 3.298164 2.514032 1.523567 2.534569 2.995632 27 C 3.710391 3.580682 2.532167 3.620004 3.662516 28 C 4.375658 4.720968 3.806714 4.767384 4.656428 29 C 4.688524 5.079994 4.350247 5.121796 5.096047 30 C 4.363245 4.392023 3.848214 4.420223 4.637411 31 C 3.672802 3.108369 2.562050 3.123246 3.615747 32 H 3.129313 4.453988 5.212208 6.623387 7.622730 33 H 1.081193 2.858399 3.576229 4.862502 5.899876 34 H 4.366781 2.653892 1.922022 2.480057 3.073656 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123987 5.740242 5.872316 4.948580 5.669752 37 H 8.615903 6.560185 6.818624 6.309551 7.041510 38 H 10.087243 8.347766 8.555197 8.272381 8.857743 39 H 8.597721 7.282555 6.933633 7.070184 7.209461 40 H 6.820353 5.136483 4.617544 4.606835 4.785557 41 H 3.993786 3.820293 2.723204 3.860303 3.814276 42 H 5.520900 6.127853 5.434079 6.172878 6.060657 43 H 5.014869 5.072945 4.697425 5.095099 5.350759 44 H 2.726358 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176595 2.730012 4.173125 46 H 6.055748 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719759 3.026622 2.501583 3.716314 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941790 3.762217 2.451888 2.423444 25 C 4.157097 3.761966 2.484976 3.717585 1.401496 26 C 3.860786 6.241047 5.752083 10.290043 6.760422 27 C 4.869611 7.232941 6.550393 10.525407 7.367876 28 C 6.123987 8.525267 7.902971 11.860790 8.747643 29 C 6.573552 8.983445 8.548522 12.909426 9.544152 30 C 5.868157 8.211954 7.959617 12.727804 9.090937 31 C 4.526455 6.850061 6.606927 11.486451 7.762238 32 H 6.751977 7.919934 7.032502 8.868955 7.123450 33 H 5.723516 7.622187 7.212806 11.277787 8.073482 34 H 2.436185 4.184681 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699544 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826333 2.738685 2.728250 4.582033 2.162193 38 H 6.863801 5.067704 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777507 4.032294 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761654 6.903003 42 H 7.638113 10.050433 9.625274 13.927483 10.614803 43 H 6.513102 8.771918 8.661002 13.621292 9.867024 44 H 3.381927 5.137869 5.005717 9.878827 6.125899 45 H 2.550381 3.917352 3.530034 8.124274 4.475612 46 H 2.764064 4.794657 4.184800 8.566124 5.079878 47 H 2.689893 4.481075 4.392491 9.426408 5.577314 48 H 3.434239 5.704169 5.400072 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033781 9.075264 9.029449 7.920551 6.709399 27 C 8.700378 9.608576 9.363334 8.141101 7.055675 28 C 10.083190 10.991816 10.722636 9.478806 8.417615 29 C 10.843165 11.851456 11.708759 10.519751 9.377254 30 C 10.324453 11.432526 11.452551 10.358156 9.126898 31 C 8.970372 10.102100 10.183130 9.140827 7.877976 32 H 7.902011 8.349425 8.074900 7.306854 6.800011 33 H 9.095446 10.057645 10.110039 9.201414 8.145108 34 H 5.110580 6.003485 5.847817 4.729485 3.537601 35 H 6.800736 8.070154 8.398355 7.541222 6.166399 36 H 2.928704 4.249048 5.271936 5.285650 4.289518 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253190 9.046737 8.670192 7.395963 6.411845 42 H 11.920654 12.917991 12.746562 11.537072 10.416426 43 H 11.053954 12.214244 12.317444 11.269088 10.005222 44 H 7.092585 8.250099 8.560375 7.781439 6.545137 45 H 5.418989 6.519392 6.815964 6.094613 4.903517 46 H 6.435286 7.421493 7.300183 6.144107 4.914720 47 H 6.773054 7.928161 8.083019 7.119450 5.808726 48 H 7.826867 8.928786 8.928319 7.816192 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632360 5.619143 6.445089 7.211829 7.222890 33 H 3.133941 3.638432 4.047226 4.051549 3.593584 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023516 9.207203 37 H 8.337200 9.144824 10.514365 11.160485 10.517378 38 H 10.054510 10.633258 12.018607 12.848778 12.383767 39 H 8.143518 8.179308 9.463108 10.596737 10.577002 40 H 5.888126 6.118052 7.457738 8.466624 8.308277 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043477 45 H 3.459559 4.486998 5.711448 6.133493 5.428808 46 H 3.321163 3.652278 4.735098 5.441106 5.223923 47 H 4.005068 4.724222 5.637666 5.959449 5.405799 48 H 2.663181 3.187433 3.925587 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483084 0.000000 33 H 3.099039 4.160671 0.000000 34 H 4.432177 4.992601 4.943474 0.000000 35 H 2.826886 7.117660 4.779482 3.483022 0.000000 36 H 7.847486 8.722831 8.547670 5.226739 5.203740 37 H 9.140238 8.363632 9.278246 5.640306 6.814245 38 H 11.037461 9.107768 10.902364 7.027941 8.939604 39 H 9.436727 7.355949 9.471067 5.015976 8.079450 40 H 7.118466 6.432055 7.550270 2.749087 5.623585 41 H 3.368667 5.273175 4.193595 3.168536 4.519165 42 H 3.389583 7.994761 4.818570 6.929466 6.058259 43 H 2.135477 8.013878 4.107962 6.553553 4.569803 44 H 2.800647 5.152354 2.688989 3.638212 2.564083 45 H 4.101927 4.590905 3.792128 2.551069 3.022427 46 H 4.247331 7.394411 6.229620 2.649470 3.061933 47 H 4.426932 8.580167 6.823549 3.884172 2.514479 48 H 3.065671 7.872802 5.720516 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306849 0.000000 38 H 4.709205 2.457821 0.000000 39 H 6.300257 4.958166 4.303582 0.000000 40 H 4.761554 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808582 10.093145 7.332168 5.429169 42 H 11.086561 12.243698 13.920560 11.572731 9.485711 43 H 9.717751 11.163477 13.134148 11.540343 9.228530 44 H 6.028966 7.106482 9.059772 8.294951 6.099166 45 H 4.822909 5.523286 7.340193 6.664962 4.587896 46 H 5.806158 6.871087 8.446833 6.371396 4.035801 47 H 5.371781 6.958752 8.857333 7.538853 5.152534 48 H 6.700822 8.106798 9.918423 8.081795 5.696712 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976520 4.522266 0.000000 45 H 4.562973 7.192362 6.079099 1.773114 0.000000 46 H 3.491171 6.396889 6.059439 4.762529 4.399948 47 H 4.892508 6.874094 5.986096 4.910844 4.820451 48 H 3.549989 5.132954 4.547081 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917464725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000018 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2858 2397. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3130 1505. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000151 -0.000000290 -0.000000339 2 9 0.000000154 0.000000404 0.000000285 3 9 0.000000415 0.000001054 0.000000301 4 8 0.000000058 0.000000122 0.000000142 5 7 -0.000000041 0.000000047 0.000000508 6 7 -0.000000115 0.000000029 0.000000574 7 7 -0.000000043 0.000000267 0.000000960 8 7 -0.000000074 -0.000000203 -0.000000258 9 7 -0.000000378 -0.000001083 -0.000000527 10 6 -0.000000056 -0.000000027 0.000000785 11 6 -0.000000089 0.000000248 0.000000788 12 6 -0.000000014 0.000000028 0.000000294 13 6 0.000000062 0.000000233 0.000000093 14 6 0.000000109 0.000000236 -0.000000161 15 6 0.000000203 0.000000319 -0.000000382 16 6 0.000000101 -0.000000223 -0.000000232 17 6 -0.000000163 -0.000000573 -0.000000437 18 6 -0.000000137 -0.000000429 -0.000000405 19 6 -0.000000252 -0.000001040 -0.000000425 20 6 -0.000000190 -0.000000593 -0.000000354 21 6 -0.000000306 -0.000000836 -0.000000467 22 6 -0.000000401 -0.000000944 -0.000000436 23 6 -0.000000298 -0.000000841 -0.000000447 24 6 -0.000000186 -0.000000589 -0.000000536 25 6 -0.000000145 -0.000000469 -0.000000418 26 6 0.000000144 0.000000514 0.000000177 27 6 0.000000232 0.000000664 0.000000207 28 6 0.000000310 0.000000905 0.000000316 29 6 0.000000356 0.000000993 0.000000348 30 6 0.000000313 0.000000807 0.000000329 31 6 0.000000236 0.000000532 0.000000296 32 1 -0.000000133 -0.000000014 0.000000886 33 1 0.000000033 0.000000384 0.000000769 34 1 0.000000063 0.000000085 -0.000000143 35 1 0.000000067 0.000000176 -0.000000133 36 1 -0.000000204 -0.000000716 -0.000000502 37 1 -0.000000318 -0.000000942 -0.000000425 38 1 -0.000000411 -0.000001173 -0.000000465 39 1 -0.000000124 -0.000000508 -0.000000428 40 1 -0.000000065 -0.000000266 -0.000000357 41 1 0.000000224 0.000000606 0.000000141 42 1 0.000000425 0.000001176 0.000000428 43 1 0.000000296 0.000000877 0.000000398 44 1 -0.000000034 0.000000092 0.000000337 45 1 -0.000000113 -0.000000128 0.000000230 46 1 0.000000187 0.000000313 -0.000000428 47 1 0.000000190 0.000000261 -0.000000559 48 1 0.000000266 0.000000512 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001176 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000027 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -3.23D-11 DEPred=-5.36D-12 R= 6.02D+00 Trust test= 6.02D+00 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-9.72272594D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 -0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 -0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98995 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 -0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 -0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11195 -0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 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-0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.463187D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974691 6.690761 2 9 0 -2.005712 10.809888 2.800686 3 9 0 2.376881 9.376344 -0.045206 4 8 0 1.082203 8.429156 4.468246 5 7 0 1.113725 11.197463 5.094418 6 7 0 2.110729 10.925702 5.960574 7 7 0 2.709674 12.600566 4.564307 8 7 0 -0.487484 7.381427 6.489831 9 7 0 3.762025 4.214167 11.976208 10 6 0 3.041272 11.791812 5.602528 11 6 0 1.488462 12.192837 4.270743 12 6 0 -0.111224 10.433394 5.111895 13 6 0 -0.056027 9.193828 4.178893 14 6 0 -1.351086 8.339119 4.375555 15 6 0 -1.359638 7.114140 3.454090 16 6 0 -1.472871 7.892051 5.805472 17 6 0 -2.183146 7.278342 8.048180 18 6 0 -0.863339 7.033939 7.768628 19 6 0 2.979137 4.695371 11.264641 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114190 6.366095 10.060064 22 6 0 0.815954 5.792537 10.910348 23 6 0 2.015209 5.286092 10.390444 24 6 0 2.268735 5.363319 9.014990 25 6 0 1.329043 5.936209 8.173048 26 6 0 0.063084 9.648903 2.729764 27 6 0 1.179771 9.297355 1.971189 28 6 0 1.290967 9.730392 0.659123 29 6 0 0.322971 10.513904 0.051132 30 6 0 -0.795761 10.871925 0.795769 31 6 0 -0.904814 10.438426 2.106544 32 1 0 3.992243 11.844986 6.115379 33 1 0 0.847748 12.585383 3.493328 34 1 0 0.913499 7.994714 5.326202 35 1 0 -2.211899 8.970714 4.138447 36 1 0 -2.733201 7.070676 8.954774 37 1 0 -1.027596 6.774989 10.479589 38 1 0 0.624866 5.741254 11.976802 39 1 0 3.197445 4.972046 8.613623 40 1 0 1.520218 5.990327 7.107175 41 1 0 1.956272 8.687226 2.415416 42 1 0 0.444781 10.833873 -0.977526 43 1 0 -1.585664 11.482755 0.372737 44 1 0 -0.939444 11.086310 4.830998 45 1 0 -0.257529 10.108589 6.143625 46 1 0 -0.475115 6.499509 3.636288 47 1 0 -2.250844 6.507579 3.634407 48 1 0 -1.360417 7.421572 2.405472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436663 3.891312 5.597122 2.838417 0.000000 6 N 5.915078 5.190703 6.208119 3.085069 1.348369 7 N 7.622597 5.343384 5.635067 4.478678 2.190152 8 N 2.553890 5.260148 7.408846 2.765585 4.367286 9 N 9.343900 12.687023 13.156030 9.017598 10.155736 10 C 7.197945 5.855471 6.178414 4.053640 2.080111 11 C 6.593032 4.035203 5.229659 3.790692 1.345227 12 C 4.083233 3.012063 5.822690 2.419819 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875091 2.436718 3.842160 15 C 3.713294 3.808268 5.596804 2.953027 5.047944 16 C 1.735557 4.222136 7.159201 2.933439 4.256974 17 C 1.713547 6.327677 9.523569 4.980242 5.912156 18 C 2.541054 6.343758 8.777351 4.077289 5.328707 19 C 8.184604 11.570418 12.255076 7.983138 9.155797 20 C 3.980310 7.628428 9.477669 4.755232 6.038314 21 C 4.696554 8.719158 10.834367 6.079145 7.036159 22 C 6.070422 9.944961 11.632040 6.965869 7.945247 23 C 6.760362 10.211982 11.214445 6.769179 7.987796 24 C 6.292555 9.303418 9.909754 5.610712 7.123354 25 C 4.977691 7.983459 8.970630 4.472278 6.099600 26 C 5.258510 2.373359 3.623314 2.355569 3.015538 27 C 6.417900 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341878 4.030660 4.674993 29 C 7.831496 3.615303 2.349865 4.943025 5.150463 30 C 6.916895 2.342547 3.606890 4.793846 4.714923 31 C 5.596669 1.353438 4.065411 3.682804 3.684838 32 H 7.980653 6.930662 6.830549 4.780091 3.122100 33 H 6.782824 3.431380 5.015716 4.275472 2.135545 34 H 4.110055 4.777576 5.736063 0.976365 3.217362 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237662 10.603240 6.044148 6.836050 37 H 4.420603 8.729414 11.363487 6.582080 7.289966 38 H 6.768008 10.807965 12.681172 7.988266 8.796387 39 H 7.118212 9.743895 9.749179 5.797414 7.448659 40 H 4.920740 7.362486 7.959619 3.619902 5.597383 41 H 6.556614 4.511258 2.589683 2.246043 3.766727 42 H 8.865273 4.503374 2.593573 5.987103 6.119492 43 H 7.356767 2.554236 4.507039 5.763260 5.446316 44 H 4.151768 2.309871 6.139981 3.358440 2.072981 45 H 3.489193 3.837083 6.765939 2.724385 2.041279 46 H 4.206826 4.649766 5.473889 2.615517 5.169268 47 H 3.464305 4.389196 6.571545 3.936616 5.953736 48 H 4.608591 3.471784 4.877946 3.352112 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416298 0.000000 9 N 9.162932 11.241682 7.628251 0.000000 10 C 1.320702 1.357182 5.717597 9.927940 0.000000 11 C 2.201903 1.320524 5.654943 11.322653 2.084633 12 C 2.428929 3.599160 3.369685 10.039902 3.467600 13 C 3.296757 4.404942 2.968398 10.008630 4.285967 14 C 4.602919 5.889425 2.476519 10.046346 5.720083 15 C 5.731834 6.920460 3.169830 10.357016 6.772327 16 C 4.697796 6.419057 1.303868 8.888699 5.968819 17 C 6.008219 8.025156 2.305287 7.756522 7.324422 18 C 5.221107 7.349928 1.377438 6.859215 6.524977 19 C 8.228261 10.366253 6.483145 1.162239 9.078703 20 C 5.608519 7.846399 2.461030 5.390397 6.827367 21 C 6.522736 8.777595 3.730524 4.829850 7.698374 22 C 7.247488 9.497772 4.874885 3.508083 8.313621 23 C 7.172034 9.376977 5.086127 2.591339 8.142564 24 C 6.347797 8.507688 4.248051 3.509883 7.318964 25 C 5.513720 7.703428 2.867341 4.832066 6.620225 26 C 4.032517 4.368329 4.425232 11.345274 4.659874 27 C 4.408332 4.469460 5.183497 11.515522 4.782690 28 C 5.496014 5.049861 6.532816 12.830093 5.634738 29 C 6.187662 5.515365 7.205976 13.918377 6.311909 30 C 5.926702 5.429379 6.685877 13.787726 6.218838 31 C 4.917773 4.876472 5.360281 12.567063 5.442899 32 H 2.099795 2.149816 6.334945 9.624537 1.081753 33 H 3.230629 2.148021 6.151669 12.269047 3.144841 34 H 3.229006 5.002060 1.921694 8.162673 4.361390 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876781 8.915199 3.348993 7.712112 8.177482 37 H 6.891952 9.104674 4.071567 5.633663 8.093820 38 H 8.079684 10.312210 5.833896 3.489092 9.114803 39 H 6.607998 8.650388 4.888181 3.492866 7.456560 40 H 5.101110 7.181661 2.519353 5.646940 6.183429 41 H 4.195567 4.527647 4.927263 10.708770 4.579668 42 H 7.135899 6.242024 8.279488 14.920585 7.138384 43 H 6.722912 6.104808 7.446188 14.699343 6.989618 44 H 3.256577 3.959818 4.084379 10.971973 4.115712 45 H 2.511937 4.184314 2.758650 9.215208 3.742741 46 H 5.628506 6.944566 2.986744 9.629664 6.651281 47 H 6.629795 7.911760 3.467923 10.535653 7.733246 48 H 6.080011 6.931680 4.176795 11.319270 6.978182 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374601 1.552438 0.000000 14 C 4.788022 2.542723 1.564091 0.000000 15 C 5.879775 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965393 2.519490 1.503118 2.479308 17 C 7.204304 4.782153 4.813014 3.912256 4.670203 18 C 6.661861 4.379521 4.266506 3.668016 4.343730 19 C 10.360923 8.962785 8.925030 8.915562 9.256356 20 C 7.374861 5.359818 5.279501 4.930517 5.474341 21 C 8.368730 6.405255 6.525919 6.142994 6.763845 22 C 9.246646 7.484602 7.592208 7.340618 7.878809 23 C 9.242908 7.673299 7.625208 7.538688 7.927444 24 C 8.352187 6.826713 6.592810 6.594153 6.866882 25 C 7.375554 5.627583 5.337019 5.232401 5.557436 26 C 3.298168 2.514032 1.523566 2.534569 2.995632 27 C 3.710398 3.580682 2.532167 3.620004 3.662515 28 C 4.375664 4.720968 3.806714 4.767384 4.656428 29 C 4.688528 5.079993 4.350247 5.121795 5.096046 30 C 4.363247 4.392021 3.848213 4.420222 4.637411 31 C 3.672803 3.108368 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212207 6.623386 7.622728 33 H 1.081194 2.858399 3.576235 4.862505 5.899881 34 H 4.366785 2.653892 1.922023 2.480058 3.073657 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123984 5.740240 5.872315 4.948580 5.669753 37 H 8.615880 6.560168 6.818614 6.309547 7.041514 38 H 10.087223 8.347751 8.555190 8.272379 8.857748 39 H 8.597736 7.282562 6.933639 7.070187 7.209463 40 H 6.820373 5.136495 4.617553 4.606838 4.785557 41 H 3.993794 3.820294 2.723205 3.860303 3.814276 42 H 5.520903 6.127853 5.434079 6.172877 6.060657 43 H 5.014868 5.072943 4.697424 5.095097 5.350758 44 H 2.726355 1.091399 2.187957 2.814949 4.224994 45 H 3.301554 1.091499 2.176595 2.730012 4.173125 46 H 6.055753 4.217260 2.780181 2.167488 1.092404 47 H 6.834433 4.708818 3.511356 2.171037 1.093014 48 H 5.861767 4.237485 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290042 6.760421 27 C 4.869611 7.232942 6.550393 10.525409 7.367877 28 C 6.123986 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983443 8.548522 12.909427 9.544152 30 C 5.868156 8.211952 7.959615 12.727803 9.090935 31 C 4.526454 6.850059 6.606925 11.486449 7.762236 32 H 6.751978 7.919936 7.032501 8.868950 7.123448 33 H 5.723517 7.622184 7.212804 11.277784 8.073479 34 H 2.436186 4.184682 3.169493 7.100534 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631995 2.674342 3.407062 40 H 3.777508 4.032291 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761657 6.903005 42 H 7.638113 10.050432 9.625273 13.927484 10.614803 43 H 6.513100 8.771915 8.661000 13.621290 9.867022 44 H 3.381927 5.137867 5.005714 9.878822 6.125895 45 H 2.550381 3.917350 3.530031 8.124269 4.475608 46 H 2.764064 4.794657 4.184802 8.566128 5.079881 47 H 2.689893 4.481077 4.392494 9.426413 5.577318 48 H 3.434239 5.704170 5.400073 10.234685 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033775 9.075259 9.029448 7.920555 6.709403 27 C 8.700374 9.608573 9.363335 8.141106 7.055681 28 C 10.083187 10.991814 10.722638 9.478812 8.417621 29 C 10.843160 11.851452 11.708760 10.519756 9.377259 30 C 10.324447 11.432521 11.452550 10.358160 9.126902 31 C 8.970365 10.102094 10.183128 9.140829 7.877979 32 H 7.901998 8.349411 8.074896 7.306862 6.800020 33 H 9.095432 10.057632 10.110036 9.201422 8.145117 34 H 5.110576 6.003482 5.847816 4.729489 3.537605 35 H 6.800733 8.070152 8.398355 7.541224 6.166400 36 H 2.928706 4.249049 5.271934 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253187 9.046736 8.670194 7.395970 6.411851 42 H 11.920649 12.917987 12.746563 11.537077 10.416431 43 H 11.053946 12.214237 12.317442 11.269091 10.005225 44 H 7.092573 8.250088 8.560371 7.781441 6.545141 45 H 5.418976 6.519381 6.815959 6.094616 4.903522 46 H 6.435290 7.421497 7.300187 6.144109 4.914721 47 H 6.773062 7.928168 8.083024 7.119452 5.808727 48 H 7.826870 8.928789 8.928321 7.816194 6.534863 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632357 5.619139 6.445086 7.211825 7.222885 33 H 3.133949 3.638444 4.047238 4.051559 3.593590 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337191 9.144817 10.514357 11.160476 10.517367 38 H 10.054503 10.633253 12.018602 12.848771 12.383759 39 H 8.143526 8.179318 9.463118 10.596746 10.577009 40 H 5.888136 6.118062 7.457749 8.466633 8.308285 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921158 4.976792 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652279 4.735099 5.441107 5.223924 47 H 4.005067 4.724221 5.637665 5.959448 5.405798 48 H 2.663180 3.187431 3.925585 4.235472 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483081 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432176 4.992600 4.943480 0.000000 35 H 2.826885 7.117659 4.779482 3.483023 0.000000 36 H 7.847484 8.722832 8.547666 5.226740 5.203740 37 H 9.140226 8.363610 9.278224 5.640300 6.814240 38 H 11.037452 9.107747 10.902344 7.027935 8.939601 39 H 9.436733 7.355966 9.471082 5.015982 8.079452 40 H 7.118474 6.432075 7.550289 2.749098 5.623589 41 H 3.368667 5.273173 4.193608 3.168537 4.519165 42 H 3.389583 7.994757 4.818580 6.929466 6.058258 43 H 2.135477 8.013874 4.107964 6.553552 4.569801 44 H 2.800644 5.152354 2.688984 3.638212 2.564082 45 H 4.101926 4.590907 3.792126 2.551069 3.022427 46 H 4.247331 7.394410 6.229628 2.649471 3.061933 47 H 4.426931 8.580166 6.823553 3.884174 2.514479 48 H 3.065671 7.872799 5.720522 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306855 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761549 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808576 10.093141 7.332179 5.429181 42 H 11.086560 12.243689 13.920554 11.572740 9.485720 43 H 9.717749 11.163465 13.134138 11.540349 9.228538 44 H 6.028964 7.106464 9.059757 8.294958 6.099177 45 H 4.822907 5.523267 7.340177 6.664969 4.587908 46 H 5.806159 6.871091 8.446839 6.371397 4.035799 47 H 5.371783 6.958761 8.857342 7.538853 5.152530 48 H 6.700823 8.106800 9.918427 8.081796 5.696712 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469432 5.976518 4.522263 0.000000 45 H 4.562974 7.192362 6.079096 1.773114 0.000000 46 H 3.491172 6.396890 6.059440 4.762528 4.399948 47 H 4.892507 6.874092 5.986094 4.910843 4.820451 48 H 3.549987 5.132953 4.547081 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918231965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000013 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3112 1482. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 2 cycles NFock= 2 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 -0.000000056 -0.000000359 -0.000000304 2 9 0.000000158 0.000000415 0.000000184 3 9 0.000000386 0.000001065 0.000000316 4 8 0.000000096 0.000000238 -0.000000047 5 7 -0.000000093 0.000000142 0.000000511 6 7 -0.000000067 -0.000000123 0.000000625 7 7 -0.000000099 0.000000168 0.000000901 8 7 0.000000089 -0.000000294 -0.000000144 9 7 -0.000000337 -0.000001114 -0.000000491 10 6 -0.000000124 0.000000141 0.000000784 11 6 0.000000077 0.000000270 0.000000745 12 6 -0.000000025 0.000000061 0.000000327 13 6 0.000000123 0.000000212 0.000000119 14 6 0.000000110 0.000000111 -0.000000232 15 6 0.000000175 0.000000312 -0.000000403 16 6 -0.000000171 0.000000012 -0.000000307 17 6 -0.000000083 -0.000000517 -0.000000467 18 6 -0.000000215 -0.000000483 -0.000000250 19 6 -0.000000351 -0.000000972 -0.000000508 20 6 -0.000000195 -0.000000586 -0.000000415 21 6 -0.000000281 -0.000000843 -0.000000506 22 6 -0.000000429 -0.000000947 -0.000000450 23 6 -0.000000258 -0.000000865 -0.000000469 24 6 -0.000000172 -0.000000571 -0.000000502 25 6 -0.000000177 -0.000000446 -0.000000342 26 6 0.000000208 0.000000481 0.000000170 27 6 0.000000276 0.000000646 0.000000195 28 6 0.000000350 0.000000891 0.000000292 29 6 0.000000353 0.000000985 0.000000362 30 6 0.000000278 0.000000821 0.000000350 31 6 0.000000102 0.000000639 0.000000258 32 1 -0.000000158 -0.000000021 0.000000886 33 1 0.000000044 0.000000355 0.000000792 34 1 -0.000000017 0.000000026 0.000000006 35 1 0.000000087 0.000000175 -0.000000097 36 1 -0.000000210 -0.000000719 -0.000000540 37 1 -0.000000321 -0.000000979 -0.000000417 38 1 -0.000000415 -0.000001199 -0.000000476 39 1 -0.000000131 -0.000000487 -0.000000417 40 1 -0.000000033 -0.000000266 -0.000000372 41 1 0.000000227 0.000000600 0.000000163 42 1 0.000000425 0.000001175 0.000000427 43 1 0.000000308 0.000000869 0.000000390 44 1 -0.000000025 0.000000070 0.000000376 45 1 -0.000000105 -0.000000157 0.000000285 46 1 0.000000220 0.000000302 -0.000000422 47 1 0.000000191 0.000000259 -0.000000559 48 1 0.000000264 0.000000509 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001199 RMS 0.000000452 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 0.000000029 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= 2.05D-11 DEPred=-2.46D-12 R=-8.31D+00 Trust test=-8.31D+00 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.18036067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958422D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -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 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.927158D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974697 6.690765 2 9 0 -2.005713 10.809888 2.800683 3 9 0 2.376880 9.376340 -0.045206 4 8 0 1.082203 8.429159 4.468247 5 7 0 1.113726 11.197466 5.094415 6 7 0 2.110728 10.925709 5.960576 7 7 0 2.709678 12.600563 4.564299 8 7 0 -0.487484 7.381431 6.489834 9 7 0 3.762024 4.214159 11.976205 10 6 0 3.041272 11.791815 5.602526 11 6 0 1.488466 12.192833 4.270734 12 6 0 -0.111223 10.433398 5.111894 13 6 0 -0.056027 9.193830 4.178893 14 6 0 -1.351086 8.339122 4.375557 15 6 0 -1.359638 7.114141 3.454094 16 6 0 -1.472871 7.892057 5.805475 17 6 0 -2.183145 7.278346 8.048183 18 6 0 -0.863339 7.033942 7.768631 19 6 0 2.979136 4.695365 11.264639 20 6 0 0.124099 6.441116 8.680368 21 6 0 -0.114196 6.366079 10.060063 22 6 0 0.815947 5.792519 10.910347 23 6 0 2.015209 5.286088 10.390444 24 6 0 2.268741 5.363331 9.014991 25 6 0 1.329049 5.936224 8.173051 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297354 1.971189 28 6 0 1.290966 9.730388 0.659122 29 6 0 0.322971 10.513899 0.051131 30 6 0 -0.795762 10.871921 0.795766 31 6 0 -0.904815 10.438425 2.106542 32 1 0 3.992242 11.844991 6.115379 33 1 0 0.847755 12.585375 3.493316 34 1 0 0.913498 7.994718 5.326204 35 1 0 -2.211899 8.970716 4.138449 36 1 0 -2.733201 7.070681 8.954777 37 1 0 -1.027608 6.774961 10.479589 38 1 0 0.624854 5.741222 11.976799 39 1 0 3.197456 4.972069 8.613625 40 1 0 1.520229 5.990353 7.107179 41 1 0 1.956271 8.687226 2.415417 42 1 0 0.444780 10.833866 -0.977529 43 1 0 -1.585665 11.482750 0.372733 44 1 0 -0.939444 11.086314 4.830998 45 1 0 -0.257528 10.108594 6.143624 46 1 0 -0.475115 6.499511 3.636293 47 1 0 -2.250844 6.507580 3.634414 48 1 0 -1.360419 7.421572 2.405476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240740 4.790052 0.000000 5 N 5.436663 3.891315 5.597121 2.838416 0.000000 6 N 5.915077 5.190706 6.208124 3.085072 1.348369 7 N 7.622598 5.343387 5.635061 4.478674 2.190152 8 N 2.553890 5.260150 7.408846 2.765586 4.367287 9 N 9.343900 12.687027 13.156028 9.017599 10.155743 10 C 7.197945 5.855474 6.178416 4.053640 2.080111 11 C 6.593033 4.035205 5.229652 3.790687 1.345227 12 C 4.083233 3.012065 5.822690 2.419819 1.443817 13 C 4.030935 2.883121 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713294 3.808268 5.596804 2.953027 5.047943 16 C 1.735557 4.222137 7.159201 2.933439 4.256974 17 C 1.713547 6.327680 9.523569 4.980242 5.912158 18 C 2.541054 6.343761 8.777351 4.077290 5.328710 19 C 8.184604 11.570423 12.255074 7.983139 9.155804 20 C 3.980310 7.628432 9.477669 4.755233 6.038319 21 C 4.696554 8.719167 10.834371 6.079151 7.036175 22 C 6.070422 9.944969 11.632043 6.965874 7.945262 23 C 6.760363 10.211986 11.214444 6.769181 7.987803 24 C 6.292556 9.303417 9.909748 5.610708 7.123350 25 C 4.977692 7.983457 8.970624 4.472273 6.099593 26 C 5.258510 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645483 3.656409 28 C 7.586999 4.076727 1.341878 4.030659 4.674993 29 C 7.831497 3.615303 2.349865 4.943025 5.150464 30 C 6.916897 2.342547 3.606890 4.793846 4.714924 31 C 5.596670 1.353438 4.065411 3.682804 3.684839 32 H 7.980652 6.930665 6.830552 4.780092 3.122100 33 H 6.782826 3.431381 5.015702 4.275464 2.135545 34 H 4.110054 4.777576 5.736062 0.976366 3.217362 35 H 2.840965 2.283568 6.222893 3.354573 4.114860 36 H 2.448668 7.237665 10.603240 6.044148 6.836052 37 H 4.420603 8.729428 11.363495 6.582089 7.289991 38 H 6.768007 10.807977 12.681178 7.988274 8.796409 39 H 7.118213 9.743890 9.749169 5.797406 7.448647 40 H 4.920741 7.362479 7.959608 3.619889 5.597364 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865274 4.503374 2.593572 5.987103 6.119493 43 H 7.356768 2.554236 4.507039 5.763261 5.446318 44 H 4.151768 2.309874 6.139982 3.358440 2.072981 45 H 3.489194 3.837085 6.765939 2.724385 2.041279 46 H 4.206827 4.649766 5.473888 2.615517 5.169267 47 H 3.464305 4.389197 6.571546 3.936616 5.953736 48 H 4.608591 3.471784 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416298 0.000000 9 N 9.162941 11.241689 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927948 0.000000 11 C 2.201903 1.320524 5.654943 11.322659 2.084632 12 C 2.428929 3.599160 3.369687 10.039908 3.467600 13 C 3.296759 4.404940 2.968399 10.008632 4.285968 14 C 4.602920 5.889424 2.476519 10.046346 5.720084 15 C 5.731836 6.920457 3.169829 10.357012 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968819 17 C 6.008220 8.025158 2.305286 7.756522 7.324423 18 C 5.221109 7.349930 1.377438 6.859216 6.524979 19 C 8.228269 10.366259 6.483145 1.162239 9.078711 20 C 5.608524 7.846403 2.461029 5.390397 6.827371 21 C 6.522753 8.777613 3.730525 4.829850 7.698392 22 C 7.247505 9.497790 4.874886 3.508083 8.313639 23 C 7.172042 9.376983 5.086127 2.591339 8.142570 24 C 6.347792 8.507680 4.248049 3.509884 7.318957 25 C 5.513713 7.703418 2.867339 4.832066 6.620216 26 C 4.032521 4.368327 4.425233 11.345276 4.659876 27 C 4.408336 4.469455 5.183497 11.515522 4.782691 28 C 5.496018 5.049857 6.532816 12.830093 5.634740 29 C 6.187666 5.515363 7.205976 13.918377 6.311912 30 C 5.926705 5.429379 6.685878 13.787728 6.218841 31 C 4.917776 4.876472 5.360282 12.567066 5.442902 32 H 2.099795 2.149816 6.334945 9.624546 1.081753 33 H 3.230629 2.148021 6.151668 12.269053 3.144841 34 H 3.229009 5.002057 1.921694 8.162674 4.361391 35 H 5.082051 6.130176 3.320911 10.942716 6.139864 36 H 6.876782 8.915202 3.348993 7.712114 8.177484 37 H 6.891976 9.104702 4.071570 5.633662 8.093847 38 H 8.079707 10.312236 5.833898 3.489092 9.114829 39 H 6.607985 8.650369 4.888179 3.492866 7.456544 40 H 5.101090 7.181636 2.519350 5.646940 6.183406 41 H 4.195570 4.527640 4.927262 10.708769 4.579669 42 H 7.135903 6.242022 8.279488 14.920585 7.138386 43 H 6.722916 6.104810 7.446189 14.699345 6.989621 44 H 3.256576 3.959820 4.084380 10.971978 4.115712 45 H 2.511935 4.184315 2.758652 9.215214 3.742740 46 H 5.628508 6.944562 2.986743 9.629659 6.651281 47 H 6.629796 7.911758 3.467921 10.535647 7.733246 48 H 6.080014 6.931678 4.176794 11.319266 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788020 2.542723 1.564091 0.000000 15 C 5.879772 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204307 4.782155 4.813015 3.912256 4.670201 18 C 6.661864 4.379524 4.266507 3.668016 4.343728 19 C 10.360929 8.962790 8.925032 8.915562 9.256352 20 C 7.374864 5.359822 5.279503 4.930517 5.474338 21 C 8.368747 6.405269 6.525927 6.142996 6.763841 22 C 9.246662 7.484614 7.592214 7.340619 7.878804 23 C 9.242913 7.673304 7.625210 7.538688 7.927441 24 C 8.352180 6.826710 6.592807 6.594151 6.866880 25 C 7.375544 5.627578 5.337015 5.232399 5.557434 26 C 3.298164 2.514032 1.523567 2.534569 2.995632 27 C 3.710391 3.580682 2.532167 3.620004 3.662516 28 C 4.375658 4.720968 3.806714 4.767384 4.656428 29 C 4.688524 5.079994 4.350247 5.121795 5.096046 30 C 4.363245 4.392022 3.848214 4.420222 4.637411 31 C 3.672802 3.108369 2.562050 3.123245 3.615747 32 H 3.129313 4.453988 5.212208 6.623387 7.622730 33 H 1.081193 2.858399 3.576230 4.862502 5.899876 34 H 4.366782 2.653892 1.922022 2.480057 3.073655 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123988 5.740242 5.872316 4.948580 5.669751 37 H 8.615907 6.560188 6.818626 6.309551 7.041510 38 H 10.087247 8.347768 8.555199 8.272381 8.857743 39 H 8.597720 7.282553 6.933632 7.070183 7.209461 40 H 6.820351 5.136481 4.617543 4.606834 4.785558 41 H 3.993786 3.820293 2.723204 3.860303 3.814276 42 H 5.520900 6.127853 5.434079 6.172877 6.060657 43 H 5.014869 5.072944 4.697425 5.095098 5.350759 44 H 2.726358 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176595 2.730012 4.173125 46 H 6.055748 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719759 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941790 3.762217 2.451889 2.423444 25 C 4.157096 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752083 10.290044 6.760423 27 C 4.869611 7.232942 6.550393 10.525409 7.367877 28 C 6.123987 8.525267 7.902972 11.860791 8.747644 29 C 6.573552 8.983444 8.548523 12.909428 9.544153 30 C 5.868157 8.211953 7.959617 12.727805 9.090937 31 C 4.526454 6.850061 6.606927 11.486451 7.762238 32 H 6.751977 7.919936 7.032503 8.868958 7.123452 33 H 5.723516 7.622187 7.212807 11.277789 8.073482 34 H 2.436185 4.184681 3.169493 7.100536 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699544 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826334 2.738685 2.728250 4.582033 2.162193 38 H 6.863801 5.067704 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777506 4.032294 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761656 6.903004 42 H 7.638113 10.050432 9.625274 13.927485 10.614804 43 H 6.513101 8.771917 8.661002 13.621293 9.867024 44 H 3.381927 5.137869 5.005717 9.878828 6.125899 45 H 2.550381 3.917353 3.530034 8.124275 4.475612 46 H 2.764064 4.794656 4.184800 8.566123 5.079878 47 H 2.689893 4.481074 4.392491 9.426407 5.577313 48 H 3.434239 5.704169 5.400072 10.234682 6.522220 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033782 9.075265 9.029450 7.920551 6.709399 27 C 8.700379 9.608578 9.363336 8.141101 7.055676 28 C 10.083191 10.991818 10.722637 9.478807 8.417616 29 C 10.843166 11.851457 11.708761 10.519751 9.377254 30 C 10.324454 11.432527 11.452551 10.358156 9.126898 31 C 8.970372 10.102101 10.183131 9.140826 7.877975 32 H 7.902015 8.349430 8.074903 7.306854 6.800011 33 H 9.095448 10.057647 10.110041 9.201414 8.145108 34 H 5.110582 6.003486 5.847818 4.729485 3.537601 35 H 6.800736 8.070155 8.398355 7.541222 6.166399 36 H 2.928704 4.249048 5.271936 5.285650 4.289518 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253191 9.046739 8.670194 7.395964 6.411845 42 H 11.920655 12.917992 12.746564 11.537072 10.416426 43 H 11.053954 12.214244 12.317444 11.269088 10.005222 44 H 7.092586 8.250100 8.560376 7.781438 6.545136 45 H 5.418990 6.519394 6.815965 6.094613 4.903516 46 H 6.435285 7.421492 7.300182 6.144107 4.914720 47 H 6.773053 7.928160 8.083018 7.119450 5.808726 48 H 7.826867 8.928786 8.928318 7.816191 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380307 2.723563 2.395385 1.384899 32 H 5.632360 5.619142 6.445089 7.211828 7.222889 33 H 3.133941 3.638432 4.047226 4.051549 3.593584 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995286 5.051054 4.097994 36 H 7.295014 8.309026 9.596138 10.023515 9.207202 37 H 8.337202 9.144826 10.514366 11.160486 10.517379 38 H 10.054512 10.633260 12.018609 12.848780 12.383768 39 H 8.143518 8.179309 9.463108 10.596738 10.577001 40 H 5.888126 6.118051 7.457738 8.466623 8.308276 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043477 45 H 3.459559 4.486998 5.711448 6.133493 5.428808 46 H 3.321163 3.652279 4.735098 5.441106 5.223924 47 H 4.005067 4.724221 5.637666 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483084 0.000000 33 H 3.099039 4.160671 0.000000 34 H 4.432177 4.992602 4.943474 0.000000 35 H 2.826886 7.117660 4.779481 3.483022 0.000000 36 H 7.847485 8.722832 8.547670 5.226739 5.203740 37 H 9.140238 8.363637 9.278250 5.640308 6.814245 38 H 11.037462 9.107774 10.902367 7.027942 8.939605 39 H 9.436726 7.355948 9.471066 5.015975 8.079449 40 H 7.118465 6.432052 7.550268 2.749086 5.623584 41 H 3.368667 5.273175 4.193596 3.168536 4.519165 42 H 3.389583 7.994761 4.818571 6.929466 6.058259 43 H 2.135477 8.013878 4.107962 6.553553 4.569803 44 H 2.800646 5.152354 2.688989 3.638212 2.564082 45 H 4.101927 4.590906 3.792128 2.551069 3.022427 46 H 4.247331 7.394410 6.229620 2.649469 3.061933 47 H 4.426932 8.580167 6.823549 3.884172 2.514479 48 H 3.065671 7.872802 5.720516 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306848 0.000000 38 H 4.709204 2.457821 0.000000 39 H 6.300258 4.958166 4.303582 0.000000 40 H 4.761554 4.298864 4.957516 2.473736 0.000000 41 H 8.207777 8.808584 10.093147 7.332169 5.429169 42 H 11.086561 12.243699 13.920562 11.572731 9.485710 43 H 9.717750 11.163477 13.134149 11.540342 9.228529 44 H 6.028966 7.106484 9.059774 8.294950 6.099164 45 H 4.822910 5.523289 7.340195 6.664961 4.587893 46 H 5.806157 6.871086 8.446832 6.371396 4.035801 47 H 5.371780 6.958751 8.857332 7.538853 5.152534 48 H 6.700821 8.106798 9.918423 8.081794 5.696712 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491171 6.396889 6.059440 4.762528 4.399947 47 H 4.892507 6.874093 5.986095 4.910843 4.820451 48 H 3.549988 5.132954 4.547081 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916956868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3136 2920. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1332 708. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000101 -0.000000278 -0.000000419 2 9 0.000000145 0.000000412 0.000000274 3 9 0.000000420 0.000001055 0.000000293 4 8 0.000000034 0.000000133 0.000000155 5 7 0.000000016 0.000000032 0.000000583 6 7 -0.000000155 0.000000049 0.000000491 7 7 0.000000025 0.000000328 0.000000932 8 7 -0.000000262 -0.000000078 -0.000000471 9 7 -0.000000423 -0.000001058 -0.000000566 10 6 -0.000000087 -0.000000074 0.000000842 11 6 -0.000000156 0.000000201 0.000000795 12 6 -0.000000020 0.000000044 0.000000320 13 6 0.000000011 0.000000245 0.000000067 14 6 0.000000061 0.000000211 -0.000000066 15 6 0.000000211 0.000000310 -0.000000365 16 6 0.000000250 -0.000000273 -0.000000196 17 6 -0.000000281 -0.000000563 -0.000000356 18 6 -0.000000019 -0.000000431 -0.000000496 19 6 -0.000000327 -0.000000991 -0.000000491 20 6 -0.000000176 -0.000000603 -0.000000365 21 6 -0.000000288 -0.000000870 -0.000000338 22 6 -0.000000221 -0.000001021 -0.000000472 23 6 -0.000000322 -0.000000827 -0.000000455 24 6 -0.000000203 -0.000000611 -0.000000348 25 6 -0.000000060 -0.000000502 -0.000000442 26 6 0.000000162 0.000000503 0.000000183 27 6 0.000000194 0.000000675 0.000000236 28 6 0.000000310 0.000000904 0.000000313 29 6 0.000000357 0.000000993 0.000000345 30 6 0.000000302 0.000000811 0.000000339 31 6 0.000000285 0.000000509 0.000000292 32 1 -0.000000121 -0.000000006 0.000000883 33 1 0.000000028 0.000000398 0.000000760 34 1 0.000000093 0.000000077 -0.000000143 35 1 0.000000093 0.000000153 -0.000000127 36 1 -0.000000253 -0.000000736 -0.000000419 37 1 -0.000000352 -0.000000917 -0.000000420 38 1 -0.000000413 -0.000001155 -0.000000498 39 1 -0.000000157 -0.000000503 -0.000000432 40 1 -0.000000080 -0.000000271 -0.000000370 41 1 0.000000227 0.000000604 0.000000139 42 1 0.000000427 0.000001178 0.000000426 43 1 0.000000298 0.000000879 0.000000393 44 1 -0.000000011 0.000000082 0.000000354 45 1 -0.000000095 -0.000000109 0.000000188 46 1 0.000000162 0.000000322 -0.000000442 47 1 0.000000205 0.000000262 -0.000000573 48 1 0.000000266 0.000000503 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001178 RMS 0.000000453 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 0.000000040 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -3.64D-12 DEPred=-2.93D-12 R= 1.24D+00 Trust test= 1.24D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.19344259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 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0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.706068D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974689 6.690760 2 9 0 -2.005712 10.809888 2.800686 3 9 0 2.376882 9.376347 -0.045206 4 8 0 1.082203 8.429155 4.468245 5 7 0 1.113725 11.197463 5.094418 6 7 0 2.110730 10.925699 5.960573 7 7 0 2.709671 12.600569 4.564310 8 7 0 -0.487484 7.381426 6.489830 9 7 0 3.762025 4.214169 11.976209 10 6 0 3.041271 11.791811 5.602528 11 6 0 1.488459 12.192839 4.270746 12 6 0 -0.111224 10.433392 5.111896 13 6 0 -0.056026 9.193827 4.178893 14 6 0 -1.351086 8.339118 4.375554 15 6 0 -1.359637 7.114139 3.454088 16 6 0 -1.472871 7.892050 5.805471 17 6 0 -2.183146 7.278340 8.048179 18 6 0 -0.863339 7.033938 7.768627 19 6 0 2.979137 4.695373 11.264642 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114187 6.366101 10.060064 22 6 0 0.815957 5.792544 10.910349 23 6 0 2.015209 5.286093 10.390445 24 6 0 2.268733 5.363313 9.014989 25 6 0 1.329040 5.936203 8.173047 26 6 0 0.063085 9.648903 2.729764 27 6 0 1.179771 9.297356 1.971189 28 6 0 1.290968 9.730393 0.659123 29 6 0 0.322972 10.513905 0.051133 30 6 0 -0.795760 10.871926 0.795769 31 6 0 -0.904814 10.438426 2.106544 32 1 0 3.992243 11.844984 6.115377 33 1 0 0.847744 12.585387 3.493333 34 1 0 0.913499 7.994713 5.326201 35 1 0 -2.211899 8.970713 4.138446 36 1 0 -2.733201 7.070674 8.954773 37 1 0 -1.027591 6.775001 10.479590 38 1 0 0.624871 5.741266 11.976804 39 1 0 3.197440 4.972036 8.613622 40 1 0 1.520213 5.990316 7.107173 41 1 0 1.956273 8.687226 2.415415 42 1 0 0.444782 10.833875 -0.977525 43 1 0 -1.585663 11.482756 0.372739 44 1 0 -0.939444 11.086308 4.830999 45 1 0 -0.257529 10.108588 6.143625 46 1 0 -0.475115 6.499508 3.636287 47 1 0 -2.250844 6.507579 3.634405 48 1 0 -1.360416 7.421572 2.405470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436663 3.891311 5.597121 2.838418 0.000000 6 N 5.915079 5.190702 6.208116 3.085068 1.348369 7 N 7.622597 5.343383 5.635068 4.478680 2.190152 8 N 2.553890 5.260147 7.408846 2.765585 4.367285 9 N 9.343900 12.687022 13.156030 9.017598 10.155734 10 C 7.197946 5.855470 6.178412 4.053641 2.080111 11 C 6.593031 4.035202 5.229662 3.790695 1.345227 12 C 4.083233 3.012063 5.822689 2.419819 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875092 2.436718 3.842160 15 C 3.713294 3.808268 5.596804 2.953027 5.047944 16 C 1.735558 4.222136 7.159201 2.933439 4.256974 17 C 1.713547 6.327677 9.523569 4.980242 5.912155 18 C 2.541054 6.343757 8.777351 4.077289 5.328707 19 C 8.184603 11.570417 12.255076 7.983138 9.155796 20 C 3.980310 7.628427 9.477669 4.755231 6.038313 21 C 4.696554 8.719155 10.834366 6.079143 7.036154 22 C 6.070422 9.944958 11.632038 6.965867 7.945242 23 C 6.760362 10.211981 11.214446 6.769179 7.987795 24 C 6.292555 9.303419 9.909756 5.610714 7.123357 25 C 4.977691 7.983460 8.970632 4.472280 6.099604 26 C 5.258509 2.373359 3.623314 2.355569 3.015538 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030660 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150463 30 C 6.916895 2.342547 3.606890 4.793846 4.714922 31 C 5.596669 1.353438 4.065411 3.682803 3.684837 32 H 7.980654 6.930661 6.830545 4.780091 3.122100 33 H 6.782823 3.431380 5.015722 4.275475 2.135545 34 H 4.110056 4.777576 5.736063 0.976365 3.217362 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237662 10.603240 6.044148 6.836049 37 H 4.420603 8.729410 11.363484 6.582076 7.289957 38 H 6.768008 10.807961 12.681170 7.988263 8.796379 39 H 7.118212 9.743897 9.749183 5.797417 7.448665 40 H 4.920740 7.362489 7.959624 3.619907 5.597391 41 H 6.556614 4.511258 2.589683 2.246043 3.766727 42 H 8.865273 4.503374 2.593573 5.987103 6.119492 43 H 7.356766 2.554236 4.507039 5.763260 5.446315 44 H 4.151768 2.309871 6.139981 3.358440 2.072981 45 H 3.489193 3.837083 6.765939 2.724386 2.041279 46 H 4.206826 4.649766 5.473890 2.615517 5.169268 47 H 3.464305 4.389196 6.571546 3.936616 5.953736 48 H 4.608591 3.471784 4.877946 3.352112 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416298 0.000000 9 N 9.162931 11.241681 7.628251 0.000000 10 C 1.320702 1.357182 5.717597 9.927938 0.000000 11 C 2.201903 1.320524 5.654943 11.322652 2.084633 12 C 2.428929 3.599160 3.369685 10.039900 3.467600 13 C 3.296756 4.404943 2.968398 10.008629 4.285967 14 C 4.602918 5.889426 2.476519 10.046346 5.720083 15 C 5.731833 6.920461 3.169830 10.357017 6.772327 16 C 4.697796 6.419057 1.303868 8.888699 5.968820 17 C 6.008219 8.025156 2.305287 7.756521 7.324423 18 C 5.221107 7.349927 1.377438 6.859215 6.524977 19 C 8.228259 10.366252 6.483145 1.162239 9.078702 20 C 5.608518 7.846399 2.461030 5.390397 6.827366 21 C 6.522731 8.777589 3.730524 4.829850 7.698368 22 C 7.247483 9.497766 4.874884 3.508082 8.313615 23 C 7.172033 9.376976 5.086127 2.591339 8.142563 24 C 6.347800 8.507693 4.248051 3.509883 7.318968 25 C 5.513724 7.703434 2.867342 4.832066 6.620230 26 C 4.032515 4.368330 4.425231 11.345274 4.659873 27 C 4.408329 4.469461 5.183497 11.515522 4.782688 28 C 5.496011 5.049862 6.532816 12.830093 5.634736 29 C 6.187659 5.515366 7.205976 13.918377 6.311907 30 C 5.926700 5.429378 6.685877 13.787725 6.218836 31 C 4.917771 4.876471 5.360281 12.567062 5.442898 32 H 2.099795 2.149816 6.334945 9.624536 1.081753 33 H 3.230629 2.148021 6.151669 12.269047 3.144841 34 H 3.229004 5.002061 1.921694 8.162672 4.361390 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876782 8.915199 3.348994 7.712111 8.177483 37 H 6.891943 9.104664 4.071566 5.633663 8.093810 38 H 8.079676 10.312201 5.833896 3.489092 9.114795 39 H 6.608005 8.650397 4.888182 3.492866 7.456569 40 H 5.101119 7.181671 2.519355 5.646940 6.183439 41 H 4.195564 4.527649 4.927263 10.708770 4.579667 42 H 7.135896 6.242024 8.279488 14.920585 7.138382 43 H 6.722910 6.104807 7.446188 14.699342 6.989616 44 H 3.256577 3.959817 4.084378 10.971971 4.115712 45 H 2.511938 4.184314 2.758650 9.215206 3.742741 46 H 5.628505 6.944568 2.986744 9.629665 6.651282 47 H 6.629794 7.911761 3.467924 10.535655 7.733246 48 H 6.080010 6.931681 4.176795 11.319271 6.978182 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374603 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965393 2.519490 1.503118 2.479308 17 C 7.204303 4.782152 4.813014 3.912257 4.670203 18 C 6.661861 4.379520 4.266505 3.668016 4.343730 19 C 10.360922 8.962783 8.925029 8.915562 9.256357 20 C 7.374860 5.359817 5.279501 4.930517 5.474342 21 C 8.368725 6.405251 6.525917 6.142994 6.763847 22 C 9.246641 7.484598 7.592206 7.340618 7.878811 23 C 9.242907 7.673298 7.625207 7.538688 7.927445 24 C 8.352191 6.826715 6.592812 6.594153 6.866883 25 C 7.375558 5.627586 5.337021 5.232402 5.557436 26 C 3.298169 2.514032 1.523566 2.534569 2.995633 27 C 3.710400 3.580682 2.532167 3.620004 3.662516 28 C 4.375667 4.720967 3.806714 4.767384 4.656428 29 C 4.688529 5.079993 4.350247 5.121795 5.096046 30 C 4.363247 4.392021 3.848213 4.420222 4.637411 31 C 3.672803 3.108367 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212206 6.623386 7.622728 33 H 1.081194 2.858399 3.576237 4.862506 5.899884 34 H 4.366786 2.653892 1.922023 2.480059 3.073657 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123983 5.740240 5.872315 4.948580 5.669754 37 H 8.615870 6.560160 6.818610 6.309546 7.041516 38 H 10.087215 8.347745 8.555186 8.272378 8.857750 39 H 8.597743 7.282566 6.933642 7.070188 7.209463 40 H 6.820382 5.136501 4.617558 4.606840 4.785556 41 H 3.993797 3.820294 2.723205 3.860303 3.814277 42 H 5.520905 6.127852 5.434079 6.172877 6.060657 43 H 5.014868 5.072942 4.697424 5.095097 5.350759 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055755 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861768 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594517 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322951 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290042 6.760421 27 C 4.869611 7.232942 6.550393 10.525408 7.367877 28 C 6.123986 8.525267 7.902971 11.860792 8.747644 29 C 6.573552 8.983443 8.548522 12.909427 9.544152 30 C 5.868156 8.211952 7.959615 12.727802 9.090935 31 C 4.526453 6.850059 6.606924 11.486448 7.762235 32 H 6.751978 7.919936 7.032502 8.868949 7.123448 33 H 5.723517 7.622182 7.212803 11.277783 8.073478 34 H 2.436186 4.184682 3.169493 7.100534 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826330 2.738688 2.728250 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777509 4.032290 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272196 9.761657 6.903005 42 H 7.638113 10.050432 9.625273 13.927484 10.614803 43 H 6.513100 8.771915 8.660999 13.621289 9.867021 44 H 3.381927 5.137866 5.005713 9.878821 6.125894 45 H 2.550381 3.917350 3.530030 8.124267 4.475606 46 H 2.764064 4.794658 4.184802 8.566129 5.079882 47 H 2.689893 4.481077 4.392495 9.426415 5.577319 48 H 3.434239 5.704171 5.400074 10.234686 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033773 9.075257 9.029448 7.920556 6.709405 27 C 8.700372 9.608571 9.363335 8.141108 7.055683 28 C 10.083185 10.991812 10.722638 9.478814 8.417623 29 C 10.843158 11.851450 11.708760 10.519757 9.377261 30 C 10.324444 11.432519 11.452549 10.358161 9.126903 31 C 8.970362 10.102092 10.183127 9.140830 7.877980 32 H 7.901992 8.349406 8.074895 7.306866 6.800025 33 H 9.095426 10.057626 10.110035 9.201426 8.145122 34 H 5.110574 6.003480 5.847816 4.729490 3.537608 35 H 6.800732 8.070151 8.398354 7.541224 6.166401 36 H 2.928707 4.249049 5.271934 5.285646 4.289514 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253186 9.046734 8.670195 7.395972 6.411854 42 H 11.920647 12.917986 12.746563 11.537079 10.416433 43 H 11.053944 12.214235 12.317441 11.269092 10.005226 44 H 7.092569 8.250083 8.560369 7.781443 6.545143 45 H 5.418971 6.519376 6.815958 6.094617 4.903524 46 H 6.435292 7.421499 7.300188 6.144109 4.914721 47 H 6.773065 7.928171 8.083026 7.119452 5.808727 48 H 7.826871 8.928790 8.928322 7.816194 6.534863 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632356 5.619137 6.445083 7.211822 7.222883 33 H 3.133953 3.638449 4.047244 4.051563 3.593592 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337187 9.144813 10.514353 11.160472 10.517363 38 H 10.054500 10.633250 12.018599 12.848768 12.383755 39 H 8.143529 8.179321 9.463121 10.596750 10.577012 40 H 5.888140 6.118067 7.457753 8.466637 8.308289 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983709 4.921157 4.976792 4.043474 45 H 3.459559 4.486998 5.711448 6.133492 5.428806 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005067 4.724221 5.637665 5.959448 5.405798 48 H 2.663180 3.187431 3.925586 4.235472 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483079 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432176 4.992599 4.943482 0.000000 35 H 2.826885 7.117659 4.779483 3.483023 0.000000 36 H 7.847484 8.722833 8.547664 5.226740 5.203741 37 H 9.140222 8.363601 9.278214 5.640296 6.814238 38 H 11.037449 9.107738 10.902336 7.027933 8.939600 39 H 9.436735 7.355975 9.471090 5.015985 8.079454 40 H 7.118478 6.432086 7.550299 2.749103 5.623590 41 H 3.368667 5.273171 4.193614 3.168537 4.519165 42 H 3.389583 7.994754 4.818584 6.929467 6.058258 43 H 2.135477 8.013872 4.107965 6.553552 4.569801 44 H 2.800644 5.152355 2.688982 3.638212 2.564082 45 H 4.101925 4.590908 3.792125 2.551069 3.022427 46 H 4.247332 7.394410 6.229632 2.649472 3.061933 47 H 4.426931 8.580166 6.823555 3.884174 2.514479 48 H 3.065671 7.872798 5.720525 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306858 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300252 4.958166 4.303582 0.000000 40 H 4.761548 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808573 10.093139 7.332183 5.429186 42 H 11.086560 12.243685 13.920551 11.572744 9.485724 43 H 9.717749 11.163460 13.134135 11.540352 9.228541 44 H 6.028964 7.106457 9.059751 8.294962 6.099182 45 H 4.822907 5.523259 7.340170 6.664973 4.587914 46 H 5.806159 6.871093 8.446841 6.371397 4.035798 47 H 5.371784 6.958765 8.857346 7.538852 5.152528 48 H 6.700824 8.106802 9.918428 8.081797 5.696712 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976517 4.522262 0.000000 45 H 4.562974 7.192362 6.079096 1.773114 0.000000 46 H 3.491172 6.396891 6.059441 4.762528 4.399948 47 H 4.892508 6.874092 5.986094 4.910842 4.820451 48 H 3.549987 5.132954 4.547081 4.414827 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918379259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000021 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3463. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2858 2397. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3463. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3048 2476. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 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 -0.000000085 -0.000000359 -0.000000277 2 9 0.000000063 0.000000452 0.000000228 3 9 0.000000359 0.000001068 0.000000339 4 8 0.000000122 0.000000281 -0.000000090 5 7 -0.000000132 0.000000096 0.000000575 6 7 -0.000000032 -0.000000133 0.000000626 7 7 -0.000000068 0.000000124 0.000000945 8 7 0.000000107 -0.000000309 -0.000000135 9 7 -0.000000380 -0.000001091 -0.000000528 10 6 -0.000000154 0.000000200 0.000000747 11 6 0.000000141 0.000000319 0.000000697 12 6 -0.000000039 0.000000051 0.000000310 13 6 0.000000123 0.000000205 0.000000116 14 6 0.000000108 0.000000061 -0.000000241 15 6 0.000000179 0.000000332 -0.000000396 16 6 -0.000000150 0.000000015 -0.000000256 17 6 -0.000000075 -0.000000521 -0.000000444 18 6 -0.000000237 -0.000000455 -0.000000298 19 6 -0.000000233 -0.000001036 -0.000000410 20 6 -0.000000208 -0.000000586 -0.000000418 21 6 -0.000000301 -0.000000828 -0.000000483 22 6 -0.000000447 -0.000000942 -0.000000454 23 6 -0.000000295 -0.000000852 -0.000000470 24 6 -0.000000146 -0.000000582 -0.000000495 25 6 -0.000000214 -0.000000419 -0.000000401 26 6 0.000000199 0.000000466 0.000000215 27 6 0.000000294 0.000000648 0.000000161 28 6 0.000000324 0.000000929 0.000000242 29 6 0.000000363 0.000000961 0.000000408 30 6 0.000000297 0.000000821 0.000000324 31 6 0.000000197 0.000000627 0.000000145 32 1 -0.000000178 -0.000000029 0.000000876 33 1 0.000000025 0.000000358 0.000000783 34 1 -0.000000046 -0.000000005 0.000000056 35 1 0.000000083 0.000000184 -0.000000097 36 1 -0.000000200 -0.000000712 -0.000000582 37 1 -0.000000316 -0.000000985 -0.000000427 38 1 -0.000000422 -0.000001199 -0.000000468 39 1 -0.000000106 -0.000000495 -0.000000435 40 1 -0.000000029 -0.000000265 -0.000000375 41 1 0.000000234 0.000000590 0.000000175 42 1 0.000000420 0.000001170 0.000000448 43 1 0.000000310 0.000000866 0.000000394 44 1 -0.000000035 0.000000076 0.000000392 45 1 -0.000000096 -0.000000166 0.000000293 46 1 0.000000224 0.000000300 -0.000000422 47 1 0.000000190 0.000000258 -0.000000560 48 1 0.000000262 0.000000511 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001199 RMS 0.000000453 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 0.000000038 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= -2.41D-11 DEPred=-5.71D-12 R= 4.22D+00 Trust test= 4.22D+00 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.81843669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 -0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 -0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 -0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 -0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 -0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 -0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 -0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11194 0.00000 0.00000 -0.00000 -0.00000 -3.11194 D5 1.26012 0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00001 -0.00001 -1.57247 D15 2.56492 -0.00000 0.00000 -0.00001 -0.00001 2.56492 D16 0.52385 -0.00000 0.00000 -0.00001 -0.00001 0.52384 D17 1.52624 -0.00000 0.00000 -0.00001 -0.00001 1.52623 D18 -0.61956 -0.00000 0.00000 -0.00001 -0.00001 -0.61957 D19 -2.66063 -0.00000 0.00000 -0.00001 -0.00001 -2.66064 D20 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 -0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 3.14047 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.332987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974696 6.690765 2 9 0 -2.005713 10.809888 2.800683 3 9 0 2.376881 9.376340 -0.045205 4 8 0 1.082203 8.429158 4.468247 5 7 0 1.113726 11.197466 5.094416 6 7 0 2.110728 10.925707 5.960575 7 7 0 2.709677 12.600564 4.564300 8 7 0 -0.487484 7.381431 6.489834 9 7 0 3.762025 4.214160 11.976205 10 6 0 3.041272 11.791815 5.602526 11 6 0 1.488465 12.192835 4.270736 12 6 0 -0.111224 10.433397 5.111895 13 6 0 -0.056027 9.193830 4.178893 14 6 0 -1.351086 8.339122 4.375557 15 6 0 -1.359639 7.114141 3.454094 16 6 0 -1.472871 7.892056 5.805475 17 6 0 -2.183145 7.278345 8.048183 18 6 0 -0.863339 7.033941 7.768630 19 6 0 2.979137 4.695366 11.264639 20 6 0 0.124099 6.441115 8.680367 21 6 0 -0.114195 6.366082 10.060063 22 6 0 0.815949 5.792522 10.910347 23 6 0 2.015209 5.286088 10.390443 24 6 0 2.268740 5.363329 9.014990 25 6 0 1.329048 5.936221 8.173050 26 6 0 0.063084 9.648904 2.729764 27 6 0 1.179771 9.297354 1.971190 28 6 0 1.290967 9.730389 0.659123 29 6 0 0.322972 10.513900 0.051131 30 6 0 -0.795761 10.871922 0.795766 31 6 0 -0.904815 10.438425 2.106542 32 1 0 3.992242 11.844990 6.115378 33 1 0 0.847753 12.585378 3.493318 34 1 0 0.913497 7.994717 5.326204 35 1 0 -2.211899 8.970716 4.138449 36 1 0 -2.733201 7.070680 8.954777 37 1 0 -1.027606 6.774967 10.479589 38 1 0 0.624856 5.741228 11.976799 39 1 0 3.197453 4.972064 8.613624 40 1 0 1.520227 5.990348 7.107178 41 1 0 1.956272 8.687226 2.415418 42 1 0 0.444782 10.833867 -0.977528 43 1 0 -1.585664 11.482751 0.372733 44 1 0 -0.939444 11.086313 4.830998 45 1 0 -0.257528 10.108594 6.143625 46 1 0 -0.475116 6.499511 3.636292 47 1 0 -2.250844 6.507580 3.634413 48 1 0 -1.360419 7.421572 2.405475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638189 4.240740 4.790052 0.000000 5 N 5.436663 3.891314 5.597121 2.838416 0.000000 6 N 5.915077 5.190706 6.208121 3.085071 1.348369 7 N 7.622598 5.343386 5.635061 4.478675 2.190152 8 N 2.553890 5.260150 7.408845 2.765585 4.367287 9 N 9.343901 12.687027 13.156027 9.017599 10.155742 10 C 7.197945 5.855473 6.178414 4.053640 2.080111 11 C 6.593033 4.035205 5.229653 3.790688 1.345227 12 C 4.083233 3.012065 5.822690 2.419819 1.443817 13 C 4.030935 2.883121 4.878049 1.401433 2.494205 14 C 2.844725 3.002242 5.875092 2.436718 3.842160 15 C 3.713294 3.808268 5.596804 2.953027 5.047943 16 C 1.735557 4.222138 7.159201 2.933438 4.256974 17 C 1.713547 6.327680 9.523569 4.980242 5.912158 18 C 2.541054 6.343761 8.777351 4.077290 5.328710 19 C 8.184604 11.570423 12.255073 7.983139 9.155803 20 C 3.980310 7.628432 9.477668 4.755232 6.038318 21 C 4.696554 8.719167 10.834370 6.079149 7.036172 22 C 6.070422 9.944969 11.632041 6.965873 7.945259 23 C 6.760363 10.211986 11.214443 6.769180 7.987802 24 C 6.292556 9.303418 9.909748 5.610709 7.123351 25 C 4.977692 7.983458 8.970624 4.472274 6.099595 26 C 5.258510 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645483 3.656409 28 C 7.587000 4.076727 1.341878 4.030659 4.674992 29 C 7.831497 3.615303 2.349865 4.943025 5.150463 30 C 6.916897 2.342547 3.606890 4.793846 4.714924 31 C 5.596670 1.353438 4.065411 3.682804 3.684839 32 H 7.980653 6.930665 6.830550 4.780092 3.122100 33 H 6.782825 3.431381 5.015706 4.275466 2.135545 34 H 4.110054 4.777577 5.736062 0.976366 3.217362 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237665 10.603240 6.044148 6.836052 37 H 4.420603 8.729427 11.363493 6.582087 7.289986 38 H 6.768007 10.807975 12.681176 7.988272 8.796405 39 H 7.118213 9.743892 9.749170 5.797407 7.448649 40 H 4.920741 7.362481 7.959610 3.619891 5.597368 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865274 4.503374 2.593572 5.987103 6.119493 43 H 7.356769 2.554236 4.507039 5.763261 5.446317 44 H 4.151768 2.309875 6.139982 3.358440 2.072981 45 H 3.489194 3.837086 6.765939 2.724385 2.041279 46 H 4.206827 4.649766 5.473888 2.615517 5.169267 47 H 3.464305 4.389197 6.571546 3.936616 5.953736 48 H 4.608591 3.471784 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416298 0.000000 9 N 9.162940 11.241688 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927947 0.000000 11 C 2.201903 1.320524 5.654943 11.322658 2.084632 12 C 2.428929 3.599160 3.369687 10.039907 3.467600 13 C 3.296758 4.404940 2.968399 10.008632 4.285967 14 C 4.602919 5.889424 2.476519 10.046346 5.720084 15 C 5.731835 6.920457 3.169829 10.357013 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968819 17 C 6.008220 8.025158 2.305286 7.756522 7.324424 18 C 5.221109 7.349930 1.377438 6.859216 6.524979 19 C 8.228268 10.366259 6.483146 1.162239 9.078710 20 C 5.608523 7.846403 2.461029 5.390397 6.827371 21 C 6.522750 8.777610 3.730525 4.829850 7.698389 22 C 7.247502 9.497787 4.874885 3.508083 8.313636 23 C 7.172041 9.376982 5.086127 2.591339 8.142570 24 C 6.347793 8.507682 4.248050 3.509884 7.318959 25 C 5.513715 7.703421 2.867340 4.832066 6.620218 26 C 4.032519 4.368327 4.425232 11.345276 4.659875 27 C 4.408334 4.469456 5.183497 11.515522 4.782690 28 C 5.496016 5.049857 6.532816 12.830092 5.634739 29 C 6.187664 5.515363 7.205976 13.918377 6.311910 30 C 5.926704 5.429378 6.685878 13.787728 6.218839 31 C 4.917775 4.876471 5.360282 12.567065 5.442901 32 H 2.099795 2.149816 6.334945 9.624545 1.081753 33 H 3.230629 2.148021 6.151668 12.269052 3.144841 34 H 3.229008 5.002058 1.921693 8.162674 4.361391 35 H 5.082051 6.130176 3.320910 10.942716 6.139864 36 H 6.876782 8.915202 3.348993 7.712114 8.177484 37 H 6.891972 9.104697 4.071569 5.633663 8.093842 38 H 8.079703 10.312231 5.833898 3.489092 9.114825 39 H 6.607988 8.650374 4.888180 3.492866 7.456548 40 H 5.101094 7.181642 2.519351 5.646940 6.183411 41 H 4.195569 4.527641 4.927262 10.708768 4.579668 42 H 7.135901 6.242021 8.279488 14.920584 7.138385 43 H 6.722915 6.104809 7.446190 14.699345 6.989620 44 H 3.256576 3.959819 4.084380 10.971977 4.115712 45 H 2.511936 4.184315 2.758652 9.215213 3.742740 46 H 5.628507 6.944563 2.986743 9.629660 6.651281 47 H 6.629796 7.911758 3.467921 10.535648 7.733246 48 H 6.080013 6.931679 4.176794 11.319267 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542723 1.564091 0.000000 15 C 5.879773 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204306 4.782154 4.813015 3.912256 4.670202 18 C 6.661864 4.379523 4.266507 3.668016 4.343728 19 C 10.360928 8.962790 8.925032 8.915562 9.256353 20 C 7.374864 5.359822 5.279503 4.930516 5.474338 21 C 8.368744 6.405266 6.525925 6.142996 6.763842 22 C 9.246659 7.484612 7.592213 7.340619 7.878805 23 C 9.242912 7.673303 7.625209 7.538688 7.927441 24 C 8.352181 6.826711 6.592808 6.594151 6.866881 25 C 7.375547 5.627579 5.337016 5.232399 5.557434 26 C 3.298164 2.514032 1.523567 2.534569 2.995633 27 C 3.710392 3.580682 2.532167 3.620004 3.662516 28 C 4.375659 4.720968 3.806714 4.767384 4.656428 29 C 4.688524 5.079994 4.350247 5.121796 5.096047 30 C 4.363245 4.392023 3.848214 4.420223 4.637411 31 C 3.672802 3.108369 2.562050 3.123246 3.615747 32 H 3.129313 4.453988 5.212207 6.623387 7.622729 33 H 1.081194 2.858399 3.576231 4.862502 5.899877 34 H 4.366782 2.653892 1.922022 2.480057 3.073656 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123988 5.740242 5.872316 4.948580 5.669752 37 H 8.615902 6.560184 6.818624 6.309550 7.041511 38 H 10.087242 8.347765 8.555197 8.272381 8.857744 39 H 8.597723 7.282555 6.933634 7.070184 7.209461 40 H 6.820356 5.136484 4.617545 4.606835 4.785557 41 H 3.993788 3.820293 2.723204 3.860303 3.814276 42 H 5.520900 6.127853 5.434079 6.172877 6.060657 43 H 5.014868 5.072944 4.697425 5.095098 5.350759 44 H 2.726358 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176595 2.730012 4.173125 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228161 0.000000 21 C 4.719758 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941790 3.762217 2.451889 2.423444 25 C 4.157096 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752083 10.290044 6.760422 27 C 4.869611 7.232942 6.550393 10.525408 7.367877 28 C 6.123987 8.525268 7.902972 11.860791 8.747644 29 C 6.573552 8.983445 8.548523 12.909427 9.544152 30 C 5.868157 8.211954 7.959617 12.727804 9.090937 31 C 4.526455 6.850061 6.606927 11.486451 7.762238 32 H 6.751977 7.919936 7.032503 8.868958 7.123452 33 H 5.723516 7.622186 7.212806 11.277788 8.073482 34 H 2.436185 4.184681 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826333 2.738685 2.728250 4.582033 2.162193 38 H 6.863801 5.067704 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777507 4.032293 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761655 6.903004 42 H 7.638113 10.050433 9.625274 13.927484 10.614803 43 H 6.513102 8.771918 8.661002 13.621293 9.867024 44 H 3.381927 5.137868 5.005716 9.878827 6.125898 45 H 2.550381 3.917352 3.530033 8.124274 4.475612 46 H 2.764064 4.794656 4.184800 8.566124 5.079878 47 H 2.689893 4.481074 4.392491 9.426408 5.577314 48 H 3.434239 5.704169 5.400072 10.234683 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033781 9.075264 9.029450 7.920552 6.709399 27 C 8.700378 9.608576 9.363335 8.141102 7.055676 28 C 10.083190 10.991817 10.722637 9.478807 8.417616 29 C 10.843165 11.851456 11.708760 10.519751 9.377254 30 C 10.324453 11.432526 11.452551 10.358157 9.126898 31 C 8.970371 10.102100 10.183130 9.140827 7.877976 32 H 7.902013 8.349427 8.074902 7.306856 6.800013 33 H 9.095445 10.057644 10.110040 9.201416 8.145110 34 H 5.110580 6.003485 5.847817 4.729486 3.537601 35 H 6.800735 8.070154 8.398355 7.541222 6.166399 36 H 2.928704 4.249048 5.271936 5.285649 4.289517 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253190 9.046738 8.670193 7.395964 6.411846 42 H 11.920653 12.917991 12.746563 11.537072 10.416427 43 H 11.053953 12.214243 12.317444 11.269089 10.005222 44 H 7.092583 8.250098 8.560375 7.781439 6.545137 45 H 5.418988 6.519391 6.815964 6.094613 4.903517 46 H 6.435286 7.421493 7.300183 6.144107 4.914720 47 H 6.773055 7.928161 8.083019 7.119450 5.808726 48 H 7.826867 8.928786 8.928319 7.816192 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632359 5.619141 6.445087 7.211826 7.222887 33 H 3.133943 3.638435 4.047229 4.051552 3.593585 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023516 9.207203 37 H 8.337200 9.144824 10.514364 11.160485 10.517377 38 H 10.054510 10.633258 12.018607 12.848778 12.383767 39 H 8.143519 8.179310 9.463109 10.596739 10.577003 40 H 5.888127 6.118053 7.457740 8.466625 8.308278 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043477 45 H 3.459559 4.486998 5.711448 6.133493 5.428808 46 H 3.321163 3.652279 4.735098 5.441106 5.223924 47 H 4.005068 4.724222 5.637666 5.959449 5.405799 48 H 2.663181 3.187433 3.925587 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483083 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432177 4.992601 4.943476 0.000000 35 H 2.826886 7.117659 4.779481 3.483022 0.000000 36 H 7.847486 8.722833 8.547669 5.226739 5.203740 37 H 9.140237 8.363633 9.278245 5.640306 6.814244 38 H 11.037461 9.107769 10.902363 7.027941 8.939604 39 H 9.436727 7.355952 9.471070 5.015976 8.079450 40 H 7.118467 6.432057 7.550272 2.749088 5.623585 41 H 3.368667 5.273173 4.193599 3.168536 4.519165 42 H 3.389583 7.994758 4.818573 6.929466 6.058259 43 H 2.135477 8.013876 4.107962 6.553553 4.569803 44 H 2.800647 5.152354 2.688988 3.638212 2.564082 45 H 4.101927 4.590906 3.792127 2.551069 3.022427 46 H 4.247331 7.394410 6.229622 2.649470 3.061933 47 H 4.426932 8.580167 6.823550 3.884172 2.514479 48 H 3.065671 7.872801 5.720517 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306849 0.000000 38 H 4.709205 2.457821 0.000000 39 H 6.300257 4.958166 4.303582 0.000000 40 H 4.761553 4.298864 4.957516 2.473736 0.000000 41 H 8.207777 8.808582 10.093145 7.332170 5.429171 42 H 11.086561 12.243697 13.920560 11.572732 9.485712 43 H 9.717751 11.163476 13.134147 11.540343 9.228531 44 H 6.028966 7.106480 9.059771 8.294952 6.099167 45 H 4.822909 5.523285 7.340191 6.664963 4.587896 46 H 5.806158 6.871087 8.446833 6.371396 4.035800 47 H 5.371780 6.958753 8.857333 7.538853 5.152533 48 H 6.700822 8.106798 9.918423 8.081795 5.696712 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976520 4.522266 0.000000 45 H 4.562973 7.192362 6.079099 1.773114 0.000000 46 H 3.491171 6.396889 6.059440 4.762528 4.399947 47 H 4.892508 6.874093 5.986096 4.910843 4.820451 48 H 3.549988 5.132954 4.547081 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916970853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000018 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2991 934. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2606 2514. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000081 -0.000000286 -0.000000391 2 9 0.000000158 0.000000406 0.000000278 3 9 0.000000422 0.000001055 0.000000294 4 8 0.000000047 0.000000136 0.000000141 5 7 0.000000006 0.000000067 0.000000535 6 7 -0.000000153 0.000000036 0.000000528 7 7 -0.000000031 0.000000298 0.000000940 8 7 -0.000000158 -0.000000130 -0.000000382 9 7 -0.000000366 -0.000001092 -0.000000515 10 6 -0.000000053 -0.000000057 0.000000824 11 6 -0.000000133 0.000000217 0.000000787 12 6 -0.000000019 0.000000051 0.000000305 13 6 0.000000036 0.000000241 0.000000067 14 6 0.000000081 0.000000225 -0.000000118 15 6 0.000000206 0.000000311 -0.000000368 16 6 0.000000115 -0.000000235 -0.000000263 17 6 -0.000000229 -0.000000566 -0.000000396 18 6 -0.000000086 -0.000000445 -0.000000413 19 6 -0.000000467 -0.000000906 -0.000000617 20 6 -0.000000164 -0.000000600 -0.000000361 21 6 -0.000000277 -0.000000871 -0.000000371 22 6 -0.000000207 -0.000001024 -0.000000484 23 6 -0.000000265 -0.000000858 -0.000000429 24 6 -0.000000208 -0.000000616 -0.000000321 25 6 -0.000000073 -0.000000503 -0.000000402 26 6 0.000000143 0.000000508 0.000000182 27 6 0.000000205 0.000000670 0.000000236 28 6 0.000000328 0.000000888 0.000000319 29 6 0.000000357 0.000000998 0.000000338 30 6 0.000000285 0.000000817 0.000000349 31 6 0.000000263 0.000000510 0.000000302 32 1 -0.000000118 -0.000000010 0.000000891 33 1 0.000000036 0.000000387 0.000000777 34 1 0.000000086 0.000000070 -0.000000136 35 1 0.000000086 0.000000163 -0.000000126 36 1 -0.000000237 -0.000000727 -0.000000446 37 1 -0.000000342 -0.000000921 -0.000000421 38 1 -0.000000415 -0.000001153 -0.000000505 39 1 -0.000000174 -0.000000496 -0.000000431 40 1 -0.000000075 -0.000000274 -0.000000372 41 1 0.000000223 0.000000607 0.000000138 42 1 0.000000428 0.000001180 0.000000418 43 1 0.000000297 0.000000878 0.000000396 44 1 -0.000000018 0.000000085 0.000000352 45 1 -0.000000098 -0.000000122 0.000000205 46 1 0.000000173 0.000000317 -0.000000437 47 1 0.000000199 0.000000260 -0.000000567 48 1 0.000000265 0.000000510 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001180 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000037 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 3.68D-11 DEPred=-4.33D-12 R=-8.50D+00 Trust test=-8.50D+00 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.20794019D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 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D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.962220D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974688 6.690759 2 9 0 -2.005712 10.809888 2.800687 3 9 0 2.376882 9.376348 -0.045206 4 8 0 1.082204 8.429154 4.468245 5 7 0 1.113724 11.197462 5.094419 6 7 0 2.110730 10.925698 5.960572 7 7 0 2.709669 12.600570 4.564311 8 7 0 -0.487484 7.381425 6.489830 9 7 0 3.762025 4.214170 11.976209 10 6 0 3.041271 11.791811 5.602527 11 6 0 1.488457 12.192840 4.270747 12 6 0 -0.111224 10.433392 5.111896 13 6 0 -0.056026 9.193826 4.178893 14 6 0 -1.351086 8.339117 4.375553 15 6 0 -1.359637 7.114138 3.454087 16 6 0 -1.472871 7.892049 5.805470 17 6 0 -2.183146 7.278339 8.048179 18 6 0 -0.863339 7.033937 7.768627 19 6 0 2.979137 4.695373 11.264642 20 6 0 0.124099 6.441114 8.680366 21 6 0 -0.114185 6.366105 10.060064 22 6 0 0.815959 5.792548 10.910350 23 6 0 2.015209 5.286093 10.390445 24 6 0 2.268731 5.363310 9.014989 25 6 0 1.329039 5.936199 8.173046 26 6 0 0.063085 9.648903 2.729765 27 6 0 1.179772 9.297356 1.971189 28 6 0 1.290968 9.730394 0.659123 29 6 0 0.322973 10.513906 0.051134 30 6 0 -0.795760 10.871927 0.795770 31 6 0 -0.904813 10.438426 2.106544 32 1 0 3.992243 11.844984 6.115376 33 1 0 0.847741 12.585389 3.493336 34 1 0 0.913500 7.994712 5.326201 35 1 0 -2.211899 8.970712 4.138445 36 1 0 -2.733201 7.070673 8.954773 37 1 0 -1.027588 6.775008 10.479590 38 1 0 0.624874 5.741273 11.976804 39 1 0 3.197437 4.972029 8.613621 40 1 0 1.520210 5.990309 7.107172 41 1 0 1.956273 8.687227 2.415416 42 1 0 0.444783 10.833877 -0.977525 43 1 0 -1.585663 11.482757 0.372739 44 1 0 -0.939445 11.086307 4.830999 45 1 0 -0.257530 10.108587 6.143625 46 1 0 -0.475115 6.499508 3.636286 47 1 0 -2.250843 6.507578 3.634404 48 1 0 -1.360416 7.421572 2.405470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436662 3.891311 5.597121 2.838418 0.000000 6 N 5.915079 5.190701 6.208114 3.085067 1.348369 7 N 7.622596 5.343382 5.635069 4.478681 2.190152 8 N 2.553890 5.260147 7.408846 2.765585 4.367285 9 N 9.343900 12.687021 13.156030 9.017598 10.155733 10 C 7.197946 5.855469 6.178411 4.053641 2.080111 11 C 6.593031 4.035201 5.229663 3.790696 1.345227 12 C 4.083232 3.012063 5.822689 2.419819 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875092 2.436718 3.842160 15 C 3.713295 3.808268 5.596804 2.953027 5.047944 16 C 1.735558 4.222135 7.159201 2.933439 4.256974 17 C 1.713547 6.327677 9.523569 4.980242 5.912155 18 C 2.541054 6.343757 8.777351 4.077289 5.328706 19 C 8.184603 11.570417 12.255076 7.983138 9.155795 20 C 3.980310 7.628427 9.477669 4.755231 6.038313 21 C 4.696555 8.719154 10.834365 6.079141 7.036150 22 C 6.070422 9.944956 11.632037 6.965866 7.945239 23 C 6.760362 10.211980 11.214446 6.769179 7.987794 24 C 6.292555 9.303420 9.909757 5.610715 7.123359 25 C 4.977691 7.983461 8.970633 4.472282 6.099606 26 C 5.258509 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030659 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150462 30 C 6.916895 2.342547 3.606890 4.793846 4.714921 31 C 5.596669 1.353438 4.065411 3.682803 3.684837 32 H 7.980655 6.930660 6.830543 4.780091 3.122100 33 H 6.782821 3.431379 5.015725 4.275478 2.135545 34 H 4.110056 4.777576 5.736063 0.976365 3.217362 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237662 10.603240 6.044148 6.836049 37 H 4.420604 8.729407 11.363482 6.582074 7.289952 38 H 6.768008 10.807959 12.681168 7.988261 8.796375 39 H 7.118212 9.743899 9.749186 5.797419 7.448669 40 H 4.920739 7.362491 7.959626 3.619910 5.597397 41 H 6.556614 4.511258 2.589683 2.246043 3.766727 42 H 8.865273 4.503374 2.593573 5.987103 6.119491 43 H 7.356766 2.554236 4.507039 5.763260 5.446314 44 H 4.151767 2.309871 6.139981 3.358440 2.072980 45 H 3.489193 3.837083 6.765939 2.724386 2.041280 46 H 4.206826 4.649767 5.473891 2.615517 5.169268 47 H 3.464306 4.389196 6.571546 3.936616 5.953736 48 H 4.608591 3.471785 4.877946 3.352112 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416299 0.000000 9 N 9.162930 11.241682 7.628250 0.000000 10 C 1.320702 1.357182 5.717598 9.927938 0.000000 11 C 2.201903 1.320524 5.654943 11.322652 2.084633 12 C 2.428929 3.599160 3.369684 10.039899 3.467600 13 C 3.296755 4.404943 2.968397 10.008629 4.285967 14 C 4.602918 5.889426 2.476519 10.046346 5.720083 15 C 5.731832 6.920461 3.169830 10.357017 6.772326 16 C 4.697796 6.419057 1.303868 8.888698 5.968820 17 C 6.008220 8.025155 2.305287 7.756521 7.324423 18 C 5.221107 7.349927 1.377438 6.859215 6.524977 19 C 8.228259 10.366252 6.483145 1.162239 9.078702 20 C 5.608518 7.846399 2.461030 5.390396 6.827367 21 C 6.522728 8.777586 3.730523 4.829850 7.698365 22 C 7.247480 9.497764 4.874884 3.508082 8.313612 23 C 7.172033 9.376977 5.086127 2.591339 8.142563 24 C 6.347802 8.507696 4.248052 3.509883 7.318971 25 C 5.513727 7.703438 2.867342 4.832066 6.620234 26 C 4.032514 4.368330 4.425231 11.345274 4.659872 27 C 4.408328 4.469462 5.183497 11.515522 4.782687 28 C 5.496009 5.049863 6.532816 12.830093 5.634735 29 C 6.187658 5.515365 7.205976 13.918376 6.311906 30 C 5.926698 5.429378 6.685877 13.787725 6.218835 31 C 4.917770 4.876471 5.360281 12.567062 5.442897 32 H 2.099795 2.149816 6.334945 9.624536 1.081753 33 H 3.230629 2.148021 6.151670 12.269046 3.144841 34 H 3.229004 5.002062 1.921694 8.162672 4.361390 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876782 8.915198 3.348994 7.712111 8.177483 37 H 6.891938 9.104658 4.071565 5.633663 8.093805 38 H 8.079671 10.312196 5.833895 3.489092 9.114790 39 H 6.608009 8.650403 4.888183 3.492865 7.456575 40 H 5.101125 7.181678 2.519356 5.646940 6.183446 41 H 4.195563 4.527650 4.927263 10.708770 4.579667 42 H 7.135895 6.242023 8.279488 14.920584 7.138380 43 H 6.722909 6.104806 7.446188 14.699342 6.989615 44 H 3.256578 3.959817 4.084377 10.971970 4.115712 45 H 2.511939 4.184314 2.758649 9.215205 3.742742 46 H 5.628504 6.944569 2.986744 9.629665 6.651282 47 H 6.629794 7.911761 3.467924 10.535655 7.733246 48 H 6.080009 6.931682 4.176795 11.319271 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204302 4.782151 4.813014 3.912257 4.670204 18 C 6.661860 4.379519 4.266505 3.668016 4.343730 19 C 10.360922 8.962782 8.925029 8.915562 9.256357 20 C 7.374859 5.359816 5.279501 4.930517 5.474342 21 C 8.368721 6.405248 6.525915 6.142993 6.763848 22 C 9.246638 7.484595 7.592204 7.340617 7.878811 23 C 9.242907 7.673297 7.625207 7.538688 7.927445 24 C 8.352194 6.826716 6.592813 6.594154 6.866883 25 C 7.375561 5.627587 5.337022 5.232402 5.557436 26 C 3.298170 2.514032 1.523566 2.534569 2.995633 27 C 3.710402 3.580682 2.532167 3.620004 3.662516 28 C 4.375668 4.720967 3.806714 4.767384 4.656428 29 C 4.688530 5.079993 4.350247 5.121795 5.096047 30 C 4.363247 4.392021 3.848213 4.420222 4.637411 31 C 3.672803 3.108367 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212206 6.623386 7.622728 33 H 1.081194 2.858399 3.576238 4.862506 5.899885 34 H 4.366788 2.653892 1.922023 2.480059 3.073657 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123982 5.740239 5.872315 4.948580 5.669754 37 H 8.615865 6.560155 6.818607 6.309545 7.041517 38 H 10.087210 8.347741 8.555184 8.272378 8.857751 39 H 8.597749 7.282568 6.933644 7.070188 7.209462 40 H 6.820389 5.136505 4.617560 4.606840 4.785555 41 H 3.993799 3.820294 2.723205 3.860303 3.814277 42 H 5.520905 6.127852 5.434079 6.172877 6.060657 43 H 5.014868 5.072942 4.697424 5.095097 5.350759 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055756 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735739 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290041 6.760420 27 C 4.869611 7.232942 6.550393 10.525408 7.367877 28 C 6.123986 8.525267 7.902971 11.860791 8.747644 29 C 6.573552 8.983443 8.548522 12.909427 9.544152 30 C 5.868156 8.211951 7.959615 12.727802 9.090934 31 C 4.526453 6.850059 6.606924 11.486447 7.762235 32 H 6.751979 7.919937 7.032502 8.868949 7.123448 33 H 5.723517 7.622181 7.212802 11.277783 8.073478 34 H 2.436186 4.184682 3.169493 7.100533 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738689 2.728249 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777509 4.032290 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272196 9.761657 6.903005 42 H 7.638113 10.050432 9.625273 13.927484 10.614803 43 H 6.513100 8.771915 8.660999 13.621289 9.867021 44 H 3.381926 5.137865 5.005712 9.878820 6.125893 45 H 2.550381 3.917349 3.530029 8.124266 4.475605 46 H 2.764064 4.794658 4.184802 8.566129 5.079882 47 H 2.689893 4.481078 4.392496 9.426415 5.577320 48 H 3.434239 5.704171 5.400074 10.234686 6.522224 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033771 9.075256 9.029448 7.920557 6.709406 27 C 8.700371 9.608570 9.363335 8.141109 7.055684 28 C 10.083183 10.991811 10.722638 9.478815 8.417625 29 C 10.843157 11.851448 11.708760 10.519758 9.377262 30 C 10.324443 11.432517 11.452549 10.358162 9.126904 31 C 8.970361 10.102090 10.183127 9.140831 7.877981 32 H 7.901989 8.349403 8.074895 7.306870 6.800029 33 H 9.095423 10.057623 10.110035 9.201429 8.145125 34 H 5.110573 6.003479 5.847816 4.729491 3.537609 35 H 6.800731 8.070151 8.398354 7.541225 6.166402 36 H 2.928708 4.249050 5.271933 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253185 9.046733 8.670195 7.395973 6.411855 42 H 11.920646 12.917984 12.746563 11.537080 10.416434 43 H 11.053942 12.214233 12.317441 11.269093 10.005227 44 H 7.092565 8.250081 8.560368 7.781443 6.545144 45 H 5.418968 6.519373 6.815956 6.094618 4.903526 46 H 6.435293 7.421500 7.300188 6.144109 4.914721 47 H 6.773066 7.928173 8.083026 7.119451 5.808726 48 H 7.826872 8.928791 8.928322 7.816194 6.534863 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632355 5.619136 6.445081 7.211820 7.222882 33 H 3.133955 3.638452 4.047247 4.051565 3.593593 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337184 9.144811 10.514351 11.160470 10.517360 38 H 10.054498 10.633248 12.018597 12.848766 12.383753 39 H 8.143530 8.179323 9.463123 10.596752 10.577014 40 H 5.888142 6.118069 7.457756 8.466640 8.308291 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983709 4.921157 4.976792 4.043474 45 H 3.459559 4.486998 5.711448 6.133492 5.428806 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005067 4.724221 5.637665 5.959448 5.405798 48 H 2.663180 3.187431 3.925586 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483078 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432176 4.992600 4.943483 0.000000 35 H 2.826885 7.117659 4.779482 3.483024 0.000000 36 H 7.847484 8.722833 8.547662 5.226740 5.203741 37 H 9.140219 8.363596 9.278208 5.640294 6.814237 38 H 11.037446 9.107733 10.902331 7.027931 8.939599 39 H 9.436737 7.355981 9.471095 5.015986 8.079454 40 H 7.118480 6.432093 7.550305 2.749107 5.623591 41 H 3.368667 5.273169 4.193617 3.168537 4.519165 42 H 3.389583 7.994751 4.818585 6.929467 6.058258 43 H 2.135477 8.013870 4.107965 6.553552 4.569801 44 H 2.800644 5.152355 2.688981 3.638212 2.564082 45 H 4.101926 4.590909 3.792124 2.551069 3.022427 46 H 4.247332 7.394409 6.229633 2.649471 3.061933 47 H 4.426931 8.580166 6.823556 3.884174 2.514479 48 H 3.065671 7.872797 5.720526 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306860 0.000000 38 H 4.709209 2.457822 0.000000 39 H 6.300251 4.958166 4.303582 0.000000 40 H 4.761546 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808571 10.093137 7.332185 5.429189 42 H 11.086560 12.243683 13.920549 11.572746 9.485727 43 H 9.717748 11.163458 13.134133 11.540353 9.228543 44 H 6.028963 7.106452 9.059747 8.294964 6.099185 45 H 4.822906 5.523254 7.340166 6.664976 4.587918 46 H 5.806159 6.871094 8.446842 6.371397 4.035796 47 H 5.371785 6.958767 8.857348 7.538851 5.152526 48 H 6.700824 8.106802 9.918429 8.081796 5.696711 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976517 4.522262 0.000000 45 H 4.562974 7.192361 6.079096 1.773114 0.000000 46 H 3.491173 6.396891 6.059441 4.762528 4.399948 47 H 4.892508 6.874093 5.986094 4.910842 4.820451 48 H 3.549987 5.132954 4.547082 4.414827 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918515131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000021 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2415 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1102 308. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000047 -0.000000338 -0.000000358 2 9 0.000000126 0.000000430 0.000000189 3 9 0.000000375 0.000001065 0.000000322 4 8 0.000000105 0.000000283 -0.000000062 5 7 -0.000000052 0.000000132 0.000000582 6 7 -0.000000105 -0.000000114 0.000000570 7 7 -0.000000043 0.000000196 0.000000875 8 7 0.000000008 -0.000000257 -0.000000213 9 7 -0.000000391 -0.000001084 -0.000000539 10 6 -0.000000153 0.000000134 0.000000826 11 6 0.000000054 0.000000233 0.000000730 12 6 -0.000000034 0.000000075 0.000000331 13 6 0.000000111 0.000000202 0.000000100 14 6 0.000000068 0.000000060 -0.000000166 15 6 0.000000178 0.000000326 -0.000000400 16 6 -0.000000131 0.000000006 -0.000000235 17 6 -0.000000118 -0.000000512 -0.000000433 18 6 -0.000000110 -0.000000482 -0.000000314 19 6 -0.000000189 -0.000001064 -0.000000361 20 6 -0.000000190 -0.000000590 -0.000000450 21 6 -0.000000303 -0.000000834 -0.000000463 22 6 -0.000000456 -0.000000940 -0.000000434 23 6 -0.000000306 -0.000000841 -0.000000519 24 6 -0.000000165 -0.000000568 -0.000000523 25 6 -0.000000186 -0.000000432 -0.000000385 26 6 0.000000213 0.000000467 0.000000181 27 6 0.000000265 0.000000653 0.000000194 28 6 0.000000350 0.000000903 0.000000272 29 6 0.000000356 0.000000976 0.000000374 30 6 0.000000267 0.000000827 0.000000353 31 6 0.000000152 0.000000630 0.000000215 32 1 -0.000000155 -0.000000018 0.000000878 33 1 0.000000045 0.000000360 0.000000789 34 1 -0.000000030 0.000000005 0.000000036 35 1 0.000000109 0.000000164 -0.000000095 36 1 -0.000000240 -0.000000728 -0.000000515 37 1 -0.000000338 -0.000000982 -0.000000420 38 1 -0.000000425 -0.000001204 -0.000000465 39 1 -0.000000115 -0.000000487 -0.000000427 40 1 -0.000000033 -0.000000260 -0.000000367 41 1 0.000000230 0.000000596 0.000000165 42 1 0.000000424 0.000001174 0.000000433 43 1 0.000000312 0.000000868 0.000000386 44 1 -0.000000022 0.000000064 0.000000401 45 1 -0.000000085 -0.000000157 0.000000263 46 1 0.000000214 0.000000302 -0.000000429 47 1 0.000000200 0.000000258 -0.000000567 48 1 0.000000262 0.000000503 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001204 RMS 0.000000452 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 0.000000035 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -4.68D-11 DEPred=-5.96D-12 R= 7.86D+00 Trust test= 7.86D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.26645692D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 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2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 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D102 0.01401 -0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.528967D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974696 6.690765 2 9 0 -2.005713 10.809889 2.800683 3 9 0 2.376881 9.376340 -0.045205 4 8 0 1.082203 8.429158 4.468247 5 7 0 1.113726 11.197466 5.094416 6 7 0 2.110728 10.925707 5.960575 7 7 0 2.709678 12.600564 4.564300 8 7 0 -0.487485 7.381431 6.489833 9 7 0 3.762025 4.214161 11.976205 10 6 0 3.041272 11.791815 5.602526 11 6 0 1.488465 12.192834 4.270735 12 6 0 -0.111224 10.433397 5.111895 13 6 0 -0.056027 9.193830 4.178893 14 6 0 -1.351087 8.339122 4.375557 15 6 0 -1.359639 7.114141 3.454094 16 6 0 -1.472872 7.892056 5.805475 17 6 0 -2.183145 7.278345 8.048183 18 6 0 -0.863339 7.033941 7.768630 19 6 0 2.979137 4.695366 11.264639 20 6 0 0.124099 6.441115 8.680367 21 6 0 -0.114195 6.366081 10.060063 22 6 0 0.815949 5.792521 10.910347 23 6 0 2.015209 5.286088 10.390443 24 6 0 2.268741 5.363330 9.014990 25 6 0 1.329048 5.936222 8.173050 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297354 1.971190 28 6 0 1.290967 9.730389 0.659123 29 6 0 0.322972 10.513899 0.051131 30 6 0 -0.795761 10.871922 0.795766 31 6 0 -0.904815 10.438425 2.106542 32 1 0 3.992242 11.844990 6.115379 33 1 0 0.847754 12.585377 3.493318 34 1 0 0.913497 7.994717 5.326204 35 1 0 -2.211900 8.970716 4.138449 36 1 0 -2.733201 7.070680 8.954777 37 1 0 -1.027607 6.774964 10.479589 38 1 0 0.624856 5.741226 11.976799 39 1 0 3.197455 4.972067 8.613624 40 1 0 1.520228 5.990350 7.107178 41 1 0 1.956271 8.687225 2.415418 42 1 0 0.444782 10.833867 -0.977528 43 1 0 -1.585664 11.482751 0.372733 44 1 0 -0.939444 11.086313 4.830998 45 1 0 -0.257528 10.108594 6.143625 46 1 0 -0.475116 6.499511 3.636292 47 1 0 -2.250845 6.507580 3.634413 48 1 0 -1.360420 7.421572 2.405475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638189 4.240740 4.790052 0.000000 5 N 5.436663 3.891315 5.597121 2.838416 0.000000 6 N 5.915077 5.190706 6.208122 3.085071 1.348369 7 N 7.622598 5.343386 5.635061 4.478674 2.190152 8 N 2.553890 5.260150 7.408845 2.765585 4.367286 9 N 9.343901 12.687027 13.156027 9.017599 10.155741 10 C 7.197945 5.855473 6.178415 4.053640 2.080111 11 C 6.593033 4.035205 5.229652 3.790688 1.345227 12 C 4.083233 3.012066 5.822690 2.419818 1.443817 13 C 4.030935 2.883121 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875092 2.436718 3.842160 15 C 3.713294 3.808268 5.596804 2.953027 5.047943 16 C 1.735557 4.222138 7.159201 2.933438 4.256974 17 C 1.713547 6.327681 9.523569 4.980242 5.912158 18 C 2.541054 6.343761 8.777351 4.077290 5.328710 19 C 8.184604 11.570423 12.255073 7.983139 9.155802 20 C 3.980310 7.628432 9.477668 4.755232 6.038318 21 C 4.696554 8.719167 10.834370 6.079150 7.036173 22 C 6.070422 9.944969 11.632041 6.965873 7.945260 23 C 6.760363 10.211986 11.214443 6.769180 7.987801 24 C 6.292556 9.303418 9.909747 5.610709 7.123350 25 C 4.977692 7.983458 8.970623 4.472273 6.099594 26 C 5.258510 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645483 3.656409 28 C 7.587000 4.076727 1.341878 4.030659 4.674992 29 C 7.831497 3.615303 2.349865 4.943025 5.150464 30 C 6.916897 2.342547 3.606890 4.793846 4.714924 31 C 5.596671 1.353438 4.065411 3.682804 3.684839 32 H 7.980653 6.930665 6.830550 4.780092 3.122100 33 H 6.782826 3.431381 5.015704 4.275465 2.135545 34 H 4.110054 4.777577 5.736062 0.976366 3.217362 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237666 10.603240 6.044148 6.836052 37 H 4.420603 8.729428 11.363493 6.582088 7.289987 38 H 6.768007 10.807976 12.681176 7.988272 8.796405 39 H 7.118213 9.743891 9.749169 5.797407 7.448648 40 H 4.920741 7.362480 7.959609 3.619890 5.597366 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865274 4.503374 2.593572 5.987103 6.119493 43 H 7.356769 2.554236 4.507039 5.763261 5.446317 44 H 4.151768 2.309875 6.139982 3.358440 2.072981 45 H 3.489194 3.837086 6.765938 2.724384 2.041279 46 H 4.206827 4.649766 5.473888 2.615517 5.169267 47 H 3.464304 4.389197 6.571546 3.936616 5.953736 48 H 4.608590 3.471784 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416297 0.000000 9 N 9.162939 11.241687 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927946 0.000000 11 C 2.201903 1.320524 5.654942 11.322657 2.084632 12 C 2.428929 3.599160 3.369686 10.039907 3.467600 13 C 3.296759 4.404940 2.968399 10.008632 4.285968 14 C 4.602920 5.889424 2.476519 10.046346 5.720084 15 C 5.731835 6.920457 3.169829 10.357013 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968819 17 C 6.008220 8.025158 2.305286 7.756522 7.324424 18 C 5.221109 7.349929 1.377438 6.859216 6.524979 19 C 8.228267 10.366258 6.483146 1.162239 9.078709 20 C 5.608523 7.846402 2.461030 5.390397 6.827370 21 C 6.522751 8.777610 3.730525 4.829850 7.698389 22 C 7.247502 9.497787 4.874886 3.508083 8.313636 23 C 7.172040 9.376981 5.086128 2.591339 8.142569 24 C 6.347792 8.507680 4.248050 3.509884 7.318957 25 C 5.513713 7.703419 2.867340 4.832066 6.620217 26 C 4.032520 4.368327 4.425232 11.345276 4.659875 27 C 4.408334 4.469455 5.183497 11.515521 4.782690 28 C 5.496016 5.049857 6.532816 12.830092 5.634739 29 C 6.187664 5.515363 7.205976 13.918376 6.311911 30 C 5.926704 5.429378 6.685878 13.787727 6.218840 31 C 4.917776 4.876472 5.360282 12.567065 5.442901 32 H 2.099795 2.149816 6.334945 9.624544 1.081753 33 H 3.230629 2.148021 6.151668 12.269051 3.144841 34 H 3.229008 5.002058 1.921693 8.162674 4.361391 35 H 5.082051 6.130177 3.320910 10.942716 6.139864 36 H 6.876782 8.915203 3.348993 7.712114 8.177484 37 H 6.891973 9.104699 4.071570 5.633662 8.093843 38 H 8.079704 10.312232 5.833898 3.489092 9.114825 39 H 6.607986 8.650371 4.888180 3.492866 7.456545 40 H 5.101092 7.181639 2.519351 5.646940 6.183409 41 H 4.195569 4.527641 4.927261 10.708768 4.579668 42 H 7.135901 6.242021 8.279488 14.920584 7.138385 43 H 6.722915 6.104809 7.446189 14.699345 6.989620 44 H 3.256576 3.959820 4.084380 10.971977 4.115712 45 H 2.511935 4.184315 2.758651 9.215213 3.742740 46 H 5.628507 6.944563 2.986743 9.629660 6.651281 47 H 6.629796 7.911758 3.467921 10.535648 7.733246 48 H 6.080014 6.931679 4.176794 11.319267 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542724 1.564091 0.000000 15 C 5.879772 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204307 4.782155 4.813015 3.912256 4.670202 18 C 6.661863 4.379523 4.266507 3.668016 4.343728 19 C 10.360927 8.962789 8.925032 8.915562 9.256353 20 C 7.374864 5.359822 5.279503 4.930516 5.474338 21 C 8.368745 6.405267 6.525925 6.142996 6.763842 22 C 9.246660 7.484612 7.592213 7.340619 7.878805 23 C 9.242912 7.673303 7.625209 7.538688 7.927441 24 C 8.352180 6.826710 6.592807 6.594151 6.866881 25 C 7.375545 5.627578 5.337015 5.232399 5.557435 26 C 3.298164 2.514032 1.523567 2.534569 2.995633 27 C 3.710392 3.580682 2.532167 3.620004 3.662516 28 C 4.375659 4.720968 3.806714 4.767384 4.656428 29 C 4.688524 5.079994 4.350247 5.121796 5.096047 30 C 4.363245 4.392023 3.848214 4.420223 4.637411 31 C 3.672802 3.108369 2.562050 3.123246 3.615747 32 H 3.129313 4.453988 5.212208 6.623387 7.622729 33 H 1.081193 2.858399 3.576230 4.862502 5.899876 34 H 4.366782 2.653892 1.922022 2.480057 3.073656 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123988 5.740242 5.872316 4.948580 5.669751 37 H 8.615903 6.560185 6.818624 6.309551 7.041510 38 H 10.087243 8.347766 8.555197 8.272381 8.857744 39 H 8.597721 7.282554 6.933633 7.070184 7.209462 40 H 6.820353 5.136483 4.617544 4.606835 4.785558 41 H 3.993787 3.820293 2.723204 3.860303 3.814276 42 H 5.520900 6.127853 5.434079 6.172878 6.060657 43 H 5.014869 5.072945 4.697425 5.095099 5.350759 44 H 2.726358 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176595 2.730012 4.173125 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228161 0.000000 21 C 4.719758 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941790 3.762217 2.451889 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752083 10.290043 6.760422 27 C 4.869611 7.232942 6.550393 10.525408 7.367876 28 C 6.123987 8.525268 7.902972 11.860790 8.747643 29 C 6.573552 8.983445 8.548523 12.909427 9.544152 30 C 5.868157 8.211954 7.959617 12.727804 9.090937 31 C 4.526455 6.850061 6.606927 11.486451 7.762238 32 H 6.751977 7.919936 7.032503 8.868956 7.123451 33 H 5.723516 7.622187 7.212806 11.277788 8.073482 34 H 2.436185 4.184681 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214651 6.603665 2.938676 37 H 4.826333 2.738685 2.728250 4.582033 2.162193 38 H 6.863801 5.067704 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777507 4.032294 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761655 6.903004 42 H 7.638113 10.050433 9.625274 13.927484 10.614803 43 H 6.513102 8.771918 8.661002 13.621292 9.867024 44 H 3.381927 5.137868 5.005716 9.878827 6.125898 45 H 2.550381 3.917353 3.530034 8.124273 4.475611 46 H 2.764064 4.794656 4.184800 8.566124 5.079879 47 H 2.689893 4.481074 4.392491 9.426408 5.577314 48 H 3.434239 5.704169 5.400072 10.234683 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033781 9.075264 9.029450 7.920551 6.709399 27 C 8.700378 9.608577 9.363335 8.141101 7.055676 28 C 10.083190 10.991817 10.722637 9.478806 8.417616 29 C 10.843165 11.851456 11.708760 10.519751 9.377254 30 C 10.324453 11.432527 11.452551 10.358157 9.126898 31 C 8.970372 10.102100 10.183130 9.140827 7.877976 32 H 7.902013 8.349427 8.074901 7.306854 6.800011 33 H 9.095446 10.057645 10.110040 9.201415 8.145109 34 H 5.110580 6.003485 5.847817 4.729485 3.537601 35 H 6.800735 8.070154 8.398355 7.541222 6.166399 36 H 2.928704 4.249048 5.271936 5.285650 4.289518 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253190 9.046738 8.670193 7.395964 6.411845 42 H 11.920654 12.917991 12.746563 11.537072 10.416426 43 H 11.053953 12.214244 12.317444 11.269088 10.005222 44 H 7.092584 8.250098 8.560375 7.781438 6.545136 45 H 5.418988 6.519392 6.815963 6.094612 4.903517 46 H 6.435286 7.421493 7.300183 6.144108 4.914721 47 H 6.773054 7.928161 8.083019 7.119450 5.808727 48 H 7.826867 8.928786 8.928319 7.816192 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632359 5.619141 6.445088 7.211827 7.222888 33 H 3.133942 3.638434 4.047228 4.051551 3.593585 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023516 9.207203 37 H 8.337200 9.144824 10.514365 11.160485 10.517378 38 H 10.054511 10.633259 12.018607 12.848778 12.383767 39 H 8.143519 8.179309 9.463108 10.596738 10.577002 40 H 5.888127 6.118052 7.457739 8.466624 8.308277 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976795 4.043477 45 H 3.459559 4.486998 5.711448 6.133493 5.428808 46 H 3.321163 3.652278 4.735098 5.441106 5.223923 47 H 4.005068 4.724222 5.637666 5.959449 5.405799 48 H 2.663181 3.187433 3.925587 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483083 0.000000 33 H 3.099039 4.160671 0.000000 34 H 4.432177 4.992601 4.943475 0.000000 35 H 2.826886 7.117660 4.779481 3.483022 0.000000 36 H 7.847486 8.722833 8.547670 5.226739 5.203740 37 H 9.140237 8.363634 9.278246 5.640307 6.814245 38 H 11.037461 9.107770 10.902364 7.027941 8.939604 39 H 9.436727 7.355949 9.471068 5.015976 8.079450 40 H 7.118466 6.432055 7.550270 2.749087 5.623585 41 H 3.368667 5.273174 4.193598 3.168536 4.519165 42 H 3.389583 7.994759 4.818572 6.929466 6.058259 43 H 2.135477 8.013877 4.107962 6.553553 4.569803 44 H 2.800647 5.152354 2.688988 3.638212 2.564083 45 H 4.101928 4.590906 3.792127 2.551068 3.022427 46 H 4.247331 7.394410 6.229621 2.649470 3.061933 47 H 4.426932 8.580167 6.823550 3.884172 2.514479 48 H 3.065671 7.872801 5.720516 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306849 0.000000 38 H 4.709205 2.457821 0.000000 39 H 6.300257 4.958166 4.303582 0.000000 40 H 4.761554 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808582 10.093146 7.332169 5.429170 42 H 11.086561 12.243698 13.920561 11.572731 9.485711 43 H 9.717751 11.163476 13.134148 11.540343 9.228530 44 H 6.028966 7.106481 9.059771 8.294950 6.099165 45 H 4.822910 5.523286 7.340192 6.664961 4.587895 46 H 5.806158 6.871087 8.446833 6.371397 4.035801 47 H 5.371780 6.958752 8.857333 7.538853 5.152534 48 H 6.700822 8.106798 9.918423 8.081795 5.696713 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976520 4.522266 0.000000 45 H 4.562973 7.192362 6.079099 1.773114 0.000000 46 H 3.491171 6.396889 6.059439 4.762528 4.399947 47 H 4.892507 6.874094 5.986096 4.910843 4.820451 48 H 3.549988 5.132954 4.547081 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917107895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000021 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3612 3365. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2792 367. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000113 -0.000000286 -0.000000364 2 9 0.000000182 0.000000394 0.000000270 3 9 0.000000417 0.000001055 0.000000298 4 8 0.000000060 0.000000121 0.000000141 5 7 -0.000000028 0.000000060 0.000000497 6 7 -0.000000121 0.000000036 0.000000586 7 7 -0.000000062 0.000000271 0.000000951 8 7 -0.000000091 -0.000000181 -0.000000287 9 7 -0.000000368 -0.000001089 -0.000000518 10 6 -0.000000047 -0.000000044 0.000000790 11 6 -0.000000081 0.000000253 0.000000785 12 6 -0.000000022 0.000000029 0.000000295 13 6 0.000000058 0.000000235 0.000000089 14 6 0.000000096 0.000000243 -0.000000150 15 6 0.000000205 0.000000313 -0.000000380 16 6 0.000000081 -0.000000226 -0.000000268 17 6 -0.000000187 -0.000000573 -0.000000413 18 6 -0.000000125 -0.000000436 -0.000000408 19 6 -0.000000420 -0.000000939 -0.000000573 20 6 -0.000000193 -0.000000587 -0.000000365 21 6 -0.000000274 -0.000000867 -0.000000399 22 6 -0.000000247 -0.000001010 -0.000000479 23 6 -0.000000293 -0.000000840 -0.000000453 24 6 -0.000000201 -0.000000609 -0.000000360 25 6 -0.000000083 -0.000000500 -0.000000388 26 6 0.000000140 0.000000515 0.000000177 27 6 0.000000232 0.000000661 0.000000216 28 6 0.000000326 0.000000890 0.000000321 29 6 0.000000352 0.000001000 0.000000338 30 6 0.000000302 0.000000810 0.000000339 31 6 0.000000200 0.000000543 0.000000321 32 1 -0.000000131 -0.000000011 0.000000890 33 1 0.000000033 0.000000382 0.000000771 34 1 0.000000076 0.000000080 -0.000000144 35 1 0.000000070 0.000000175 -0.000000134 36 1 -0.000000217 -0.000000720 -0.000000476 37 1 -0.000000335 -0.000000932 -0.000000424 38 1 -0.000000415 -0.000001166 -0.000000499 39 1 -0.000000158 -0.000000493 -0.000000426 40 1 -0.000000069 -0.000000263 -0.000000375 41 1 0.000000225 0.000000606 0.000000140 42 1 0.000000428 0.000001178 0.000000422 43 1 0.000000299 0.000000875 0.000000398 44 1 -0.000000031 0.000000094 0.000000336 45 1 -0.000000111 -0.000000132 0.000000230 46 1 0.000000185 0.000000313 -0.000000430 47 1 0.000000191 0.000000261 -0.000000560 48 1 0.000000266 0.000000514 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001178 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000027 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 1.64D-11 DEPred=-6.53D-12 R=-2.51D+00 Trust test=-2.51D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.04278320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 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2.09598 A59 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 -0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 -0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 -0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57247 0.00000 0.00000 0.00000 0.00000 -1.57247 D15 2.56492 0.00000 0.00000 0.00001 0.00001 2.56492 D16 0.52384 0.00000 0.00000 0.00001 0.00001 0.52385 D17 1.52623 0.00000 0.00000 0.00001 0.00001 1.52623 D18 -0.61957 0.00000 0.00000 0.00001 0.00001 -0.61956 D19 -2.66064 0.00000 0.00000 0.00001 0.00001 -2.66064 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D30 0.91530 0.00000 0.00000 0.00000 0.00000 0.91530 D31 3.03274 0.00000 0.00000 0.00000 0.00000 3.03274 D32 -1.13711 -0.00000 0.00000 0.00000 0.00000 -1.13711 D33 3.04566 0.00000 0.00000 -0.00000 -0.00000 3.04566 D34 -1.12008 0.00000 0.00000 -0.00000 -0.00000 -1.12008 D35 0.99325 -0.00000 0.00000 -0.00000 -0.00000 0.99325 D36 -1.14883 -0.00000 0.00000 -0.00000 -0.00000 -1.14883 D37 0.96861 0.00000 0.00000 -0.00000 -0.00000 0.96861 D38 3.08195 -0.00000 0.00000 -0.00000 -0.00000 3.08195 D39 -1.04907 0.00000 0.00000 0.00000 0.00000 -1.04907 D40 1.07927 0.00000 0.00000 0.00000 0.00000 1.07927 D41 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 D42 3.12177 -0.00000 0.00000 -0.00000 -0.00000 3.12177 D43 -1.03307 -0.00000 0.00000 -0.00000 -0.00000 -1.03307 D44 1.03112 -0.00000 0.00000 -0.00000 -0.00000 1.03112 D45 1.01597 0.00000 0.00000 0.00000 0.00000 1.01597 D46 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D47 -1.07469 0.00000 0.00000 0.00000 0.00000 -1.07469 D48 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0.00000 3.14116 D85 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.538623D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974690 6.690761 2 9 0 -2.005712 10.809888 2.800686 3 9 0 2.376881 9.376345 -0.045206 4 8 0 1.082203 8.429155 4.468245 5 7 0 1.113725 11.197463 5.094418 6 7 0 2.110730 10.925701 5.960573 7 7 0 2.709674 12.600567 4.564308 8 7 0 -0.487485 7.381427 6.489831 9 7 0 3.762025 4.214168 11.976209 10 6 0 3.041272 11.791811 5.602528 11 6 0 1.488461 12.192837 4.270743 12 6 0 -0.111224 10.433393 5.111895 13 6 0 -0.056026 9.193827 4.178893 14 6 0 -1.351086 8.339119 4.375554 15 6 0 -1.359638 7.114140 3.454089 16 6 0 -1.472871 7.892051 5.805472 17 6 0 -2.183146 7.278341 8.048180 18 6 0 -0.863339 7.033938 7.768628 19 6 0 2.979137 4.695372 11.264641 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114190 6.366095 10.060064 22 6 0 0.815955 5.792538 10.910349 23 6 0 2.015209 5.286092 10.390445 24 6 0 2.268735 5.363319 9.014990 25 6 0 1.329043 5.936209 8.173048 26 6 0 0.063084 9.648903 2.729764 27 6 0 1.179771 9.297355 1.971189 28 6 0 1.290967 9.730392 0.659123 29 6 0 0.322971 10.513904 0.051133 30 6 0 -0.795760 10.871925 0.795769 31 6 0 -0.904814 10.438426 2.106544 32 1 0 3.992243 11.844985 6.115378 33 1 0 0.847747 12.585384 3.493329 34 1 0 0.913499 7.994714 5.326202 35 1 0 -2.211899 8.970714 4.138447 36 1 0 -2.733202 7.070675 8.954774 37 1 0 -1.027596 6.774990 10.479589 38 1 0 0.624866 5.741255 11.976802 39 1 0 3.197445 4.972046 8.613623 40 1 0 1.520218 5.990326 7.107175 41 1 0 1.956272 8.687226 2.415416 42 1 0 0.444781 10.833873 -0.977526 43 1 0 -1.585663 11.482755 0.372738 44 1 0 -0.939444 11.086310 4.830999 45 1 0 -0.257529 10.108589 6.143625 46 1 0 -0.475116 6.499509 3.636288 47 1 0 -2.250844 6.507579 3.634407 48 1 0 -1.360417 7.421572 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436663 3.891312 5.597122 2.838418 0.000000 6 N 5.915079 5.190703 6.208118 3.085069 1.348369 7 N 7.622597 5.343384 5.635067 4.478679 2.190152 8 N 2.553890 5.260147 7.408846 2.765585 4.367286 9 N 9.343900 12.687022 13.156030 9.017598 10.155735 10 C 7.197946 5.855471 6.178414 4.053641 2.080111 11 C 6.593032 4.035203 5.229660 3.790693 1.345227 12 C 4.083233 3.012063 5.822690 2.419819 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875091 2.436718 3.842160 15 C 3.713294 3.808268 5.596804 2.953027 5.047944 16 C 1.735557 4.222136 7.159201 2.933439 4.256974 17 C 1.713547 6.327677 9.523569 4.980242 5.912156 18 C 2.541054 6.343758 8.777351 4.077289 5.328707 19 C 8.184603 11.570418 12.255076 7.983138 9.155797 20 C 3.980310 7.628428 9.477669 4.755232 6.038314 21 C 4.696554 8.719158 10.834367 6.079145 7.036159 22 C 6.070422 9.944960 11.632040 6.965869 7.945246 23 C 6.760362 10.211982 11.214445 6.769179 7.987796 24 C 6.292555 9.303418 9.909754 5.610713 7.123354 25 C 4.977691 7.983459 8.970630 4.472278 6.099600 26 C 5.258510 2.373359 3.623314 2.355569 3.015538 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030660 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150463 30 C 6.916895 2.342547 3.606890 4.793846 4.714922 31 C 5.596669 1.353438 4.065411 3.682803 3.684838 32 H 7.980654 6.930662 6.830548 4.780091 3.122100 33 H 6.782824 3.431380 5.015717 4.275473 2.135545 34 H 4.110055 4.777576 5.736063 0.976365 3.217362 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237662 10.603240 6.044148 6.836050 37 H 4.420603 8.729414 11.363487 6.582080 7.289966 38 H 6.768008 10.807965 12.681172 7.988266 8.796386 39 H 7.118212 9.743895 9.749180 5.797414 7.448659 40 H 4.920740 7.362486 7.959620 3.619902 5.597383 41 H 6.556614 4.511258 2.589683 2.246043 3.766727 42 H 8.865273 4.503374 2.593573 5.987103 6.119492 43 H 7.356767 2.554236 4.507039 5.763260 5.446315 44 H 4.151768 2.309871 6.139981 3.358440 2.072981 45 H 3.489194 3.837083 6.765939 2.724385 2.041279 46 H 4.206826 4.649766 5.473889 2.615517 5.169268 47 H 3.464305 4.389196 6.571545 3.936616 5.953736 48 H 4.608591 3.471784 4.877946 3.352112 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416298 0.000000 9 N 9.162932 11.241682 7.628251 0.000000 10 C 1.320702 1.357182 5.717597 9.927939 0.000000 11 C 2.201903 1.320524 5.654943 11.322652 2.084633 12 C 2.428929 3.599160 3.369685 10.039901 3.467600 13 C 3.296757 4.404942 2.968398 10.008629 4.285967 14 C 4.602919 5.889425 2.476519 10.046346 5.720083 15 C 5.731834 6.920460 3.169830 10.357017 6.772327 16 C 4.697796 6.419057 1.303868 8.888699 5.968820 17 C 6.008220 8.025156 2.305287 7.756522 7.324423 18 C 5.221107 7.349928 1.377438 6.859215 6.524977 19 C 8.228260 10.366253 6.483145 1.162239 9.078703 20 C 5.608519 7.846399 2.461030 5.390397 6.827367 21 C 6.522736 8.777595 3.730524 4.829850 7.698374 22 C 7.247488 9.497772 4.874885 3.508082 8.313620 23 C 7.172034 9.376977 5.086127 2.591339 8.142563 24 C 6.347797 8.507688 4.248051 3.509883 7.318964 25 C 5.513720 7.703429 2.867341 4.832066 6.620225 26 C 4.032517 4.368329 4.425232 11.345274 4.659874 27 C 4.408331 4.469460 5.183497 11.515522 4.782689 28 C 5.496013 5.049861 6.532816 12.830093 5.634738 29 C 6.187661 5.515365 7.205976 13.918377 6.311909 30 C 5.926701 5.429379 6.685877 13.787726 6.218837 31 C 4.917772 4.876472 5.360281 12.567063 5.442899 32 H 2.099795 2.149816 6.334945 9.624537 1.081753 33 H 3.230629 2.148021 6.151669 12.269047 3.144841 34 H 3.229005 5.002060 1.921694 8.162673 4.361390 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876782 8.915200 3.348994 7.712112 8.177483 37 H 6.891951 9.104674 4.071567 5.633663 8.093820 38 H 8.079683 10.312209 5.833896 3.489092 9.114803 39 H 6.607998 8.650388 4.888181 3.492866 7.456560 40 H 5.101110 7.181661 2.519354 5.646940 6.183429 41 H 4.195566 4.527647 4.927263 10.708770 4.579668 42 H 7.135898 6.242024 8.279488 14.920585 7.138383 43 H 6.722912 6.104808 7.446188 14.699343 6.989617 44 H 3.256577 3.959818 4.084378 10.971972 4.115712 45 H 2.511937 4.184314 2.758650 9.215207 3.742741 46 H 5.628506 6.944567 2.986744 9.629664 6.651281 47 H 6.629795 7.911760 3.467923 10.535653 7.733246 48 H 6.080011 6.931681 4.176795 11.319270 6.978182 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374602 1.552438 0.000000 14 C 4.788022 2.542723 1.564091 0.000000 15 C 5.879776 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965393 2.519490 1.503118 2.479308 17 C 7.204304 4.782153 4.813014 3.912257 4.670203 18 C 6.661861 4.379520 4.266506 3.668016 4.343730 19 C 10.360922 8.962784 8.925030 8.915562 9.256356 20 C 7.374860 5.359818 5.279501 4.930517 5.474341 21 C 8.368730 6.405255 6.525919 6.142994 6.763846 22 C 9.246646 7.484601 7.592208 7.340618 7.878809 23 C 9.242907 7.673298 7.625207 7.538688 7.927445 24 C 8.352187 6.826713 6.592810 6.594153 6.866883 25 C 7.375554 5.627583 5.337019 5.232401 5.557436 26 C 3.298168 2.514032 1.523566 2.534569 2.995632 27 C 3.710398 3.580682 2.532167 3.620003 3.662515 28 C 4.375665 4.720968 3.806714 4.767384 4.656428 29 C 4.688528 5.079993 4.350247 5.121795 5.096046 30 C 4.363247 4.392021 3.848213 4.420222 4.637411 31 C 3.672803 3.108368 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212207 6.623386 7.622728 33 H 1.081194 2.858399 3.576235 4.862505 5.899882 34 H 4.366785 2.653892 1.922023 2.480058 3.073657 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123985 5.740240 5.872315 4.948580 5.669753 37 H 8.615880 6.560167 6.818614 6.309547 7.041514 38 H 10.087223 8.347751 8.555189 8.272379 8.857748 39 H 8.597736 7.282562 6.933639 7.070187 7.209463 40 H 6.820373 5.136495 4.617553 4.606838 4.785557 41 H 3.993795 3.820294 2.723205 3.860303 3.814276 42 H 5.520904 6.127853 5.434079 6.172877 6.060657 43 H 5.014868 5.072943 4.697424 5.095097 5.350758 44 H 2.726355 1.091399 2.187957 2.814949 4.224994 45 H 3.301554 1.091499 2.176595 2.730012 4.173125 46 H 6.055754 4.217260 2.780181 2.167488 1.092404 47 H 6.834434 4.708818 3.511356 2.171037 1.093014 48 H 5.861767 4.237485 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290042 6.760421 27 C 4.869611 7.232942 6.550393 10.525408 7.367877 28 C 6.123986 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868156 8.211952 7.959615 12.727803 9.090935 31 C 4.526454 6.850059 6.606924 11.486448 7.762235 32 H 6.751978 7.919936 7.032502 8.868950 7.123448 33 H 5.723517 7.622183 7.212804 11.277784 8.073479 34 H 2.436186 4.184682 3.169493 7.100534 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777508 4.032291 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761657 6.903005 42 H 7.638113 10.050432 9.625273 13.927484 10.614803 43 H 6.513100 8.771915 8.660999 13.621290 9.867022 44 H 3.381927 5.137867 5.005714 9.878822 6.125895 45 H 2.550381 3.917350 3.530031 8.124268 4.475607 46 H 2.764064 4.794657 4.184802 8.566128 5.079881 47 H 2.689893 4.481077 4.392494 9.426414 5.577318 48 H 3.434239 5.704170 5.400074 10.234686 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033775 9.075259 9.029448 7.920555 6.709403 27 C 8.700374 9.608573 9.363335 8.141106 7.055681 28 C 10.083186 10.991814 10.722638 9.478812 8.417621 29 C 10.843160 11.851451 11.708760 10.519756 9.377259 30 C 10.324447 11.432521 11.452549 10.358160 9.126902 31 C 8.970365 10.102094 10.183128 9.140829 7.877979 32 H 7.901998 8.349411 8.074895 7.306862 6.800020 33 H 9.095431 10.057631 10.110036 9.201422 8.145117 34 H 5.110576 6.003482 5.847816 4.729489 3.537605 35 H 6.800733 8.070152 8.398355 7.541224 6.166401 36 H 2.928706 4.249049 5.271934 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253187 9.046736 8.670194 7.395970 6.411852 42 H 11.920649 12.917987 12.746563 11.537077 10.416431 43 H 11.053946 12.214237 12.317442 11.269091 10.005225 44 H 7.092573 8.250087 8.560370 7.781441 6.545140 45 H 5.418975 6.519380 6.815958 6.094615 4.903521 46 H 6.435290 7.421498 7.300187 6.144110 4.914722 47 H 6.773062 7.928169 8.083025 7.119452 5.808728 48 H 7.826870 8.928790 8.928322 7.816194 6.534863 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632357 5.619139 6.445085 7.211824 7.222885 33 H 3.133950 3.638446 4.047240 4.051560 3.593590 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337191 9.144816 10.514357 11.160476 10.517367 38 H 10.054503 10.633253 12.018601 12.848771 12.383758 39 H 8.143526 8.179318 9.463118 10.596747 10.577009 40 H 5.888136 6.118063 7.457749 8.466633 8.308285 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921158 4.976792 4.043475 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652279 4.735099 5.441107 5.223924 47 H 4.005067 4.724221 5.637665 5.959448 5.405798 48 H 2.663180 3.187431 3.925585 4.235472 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483080 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432176 4.992600 4.943480 0.000000 35 H 2.826885 7.117659 4.779482 3.483023 0.000000 36 H 7.847484 8.722833 8.547665 5.226740 5.203740 37 H 9.140226 8.363610 9.278223 5.640300 6.814240 38 H 11.037452 9.107747 10.902343 7.027935 8.939601 39 H 9.436733 7.355966 9.471083 5.015982 8.079452 40 H 7.118474 6.432076 7.550290 2.749098 5.623589 41 H 3.368667 5.273172 4.193610 3.168537 4.519165 42 H 3.389583 7.994756 4.818581 6.929466 6.058258 43 H 2.135477 8.013874 4.107964 6.553552 4.569801 44 H 2.800644 5.152354 2.688984 3.638212 2.564082 45 H 4.101926 4.590908 3.792125 2.551069 3.022427 46 H 4.247331 7.394410 6.229629 2.649471 3.061933 47 H 4.426931 8.580167 6.823553 3.884174 2.514479 48 H 3.065671 7.872799 5.720522 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306855 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761549 4.298864 4.957516 2.473737 0.000000 41 H 8.207777 8.808576 10.093141 7.332179 5.429182 42 H 11.086560 12.243689 13.920554 11.572741 9.485721 43 H 9.717749 11.163464 13.134138 11.540349 9.228538 44 H 6.028964 7.106463 9.059756 8.294958 6.099177 45 H 4.822907 5.523266 7.340176 6.664969 4.587908 46 H 5.806159 6.871092 8.446839 6.371398 4.035800 47 H 5.371783 6.958762 8.857343 7.538853 5.152531 48 H 6.700823 8.106801 9.918427 8.081797 5.696713 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976518 4.522263 0.000000 45 H 4.562974 7.192362 6.079096 1.773114 0.000000 46 H 3.491172 6.396890 6.059440 4.762528 4.399948 47 H 4.892507 6.874092 5.986094 4.910842 4.820451 48 H 3.549987 5.132953 4.547081 4.414827 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918212890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000013 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2016. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2248 835. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2016. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2792 367. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 2 cycles NFock= 2 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 -0.000000036 -0.000000351 -0.000000337 2 9 0.000000193 0.000000401 0.000000166 3 9 0.000000386 0.000001064 0.000000313 4 8 0.000000095 0.000000240 -0.000000036 5 7 -0.000000081 0.000000138 0.000000521 6 7 -0.000000080 -0.000000121 0.000000616 7 7 -0.000000092 0.000000181 0.000000888 8 7 0.000000093 -0.000000290 -0.000000180 9 7 -0.000000368 -0.000001096 -0.000000518 10 6 -0.000000132 0.000000134 0.000000793 11 6 0.000000074 0.000000261 0.000000750 12 6 -0.000000030 0.000000065 0.000000327 13 6 0.000000137 0.000000201 0.000000125 14 6 0.000000095 0.000000100 -0.000000198 15 6 0.000000174 0.000000312 -0.000000407 16 6 -0.000000201 0.000000030 -0.000000295 17 6 -0.000000124 -0.000000506 -0.000000470 18 6 -0.000000187 -0.000000482 -0.000000255 19 6 -0.000000352 -0.000000971 -0.000000508 20 6 -0.000000210 -0.000000573 -0.000000455 21 6 -0.000000289 -0.000000854 -0.000000409 22 6 -0.000000316 -0.000001000 -0.000000476 23 6 -0.000000286 -0.000000848 -0.000000499 24 6 -0.000000181 -0.000000584 -0.000000380 25 6 -0.000000099 -0.000000479 -0.000000364 26 6 0.000000208 0.000000484 0.000000156 27 6 0.000000278 0.000000644 0.000000199 28 6 0.000000362 0.000000887 0.000000293 29 6 0.000000349 0.000000989 0.000000351 30 6 0.000000276 0.000000820 0.000000355 31 6 0.000000056 0.000000656 0.000000290 32 1 -0.000000155 -0.000000021 0.000000884 33 1 0.000000045 0.000000356 0.000000792 34 1 -0.000000019 0.000000034 -0.000000002 35 1 0.000000096 0.000000171 -0.000000099 36 1 -0.000000224 -0.000000728 -0.000000515 37 1 -0.000000347 -0.000000966 -0.000000423 38 1 -0.000000432 -0.000001190 -0.000000491 39 1 -0.000000147 -0.000000476 -0.000000431 40 1 -0.000000045 -0.000000257 -0.000000392 41 1 0.000000225 0.000000601 0.000000162 42 1 0.000000426 0.000001176 0.000000424 43 1 0.000000309 0.000000870 0.000000387 44 1 -0.000000024 0.000000066 0.000000378 45 1 -0.000000100 -0.000000156 0.000000281 46 1 0.000000220 0.000000302 -0.000000424 47 1 0.000000194 0.000000259 -0.000000561 48 1 0.000000264 0.000000507 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001190 RMS 0.000000452 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 0.000000028 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 2.00D-11 DEPred=-2.54D-12 R=-7.88D+00 Trust test=-7.88D+00 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.28777206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958422D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 -0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 -0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98995 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 -0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 -0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 -0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 -0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 -0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 -0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11769 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11194 0.00000 0.00000 -0.00000 -0.00000 -3.11195 D5 1.26012 0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 -0.00000 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0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 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 0.000010 0.000004 NO Predicted change in Energy=-3.357950D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974697 6.690765 2 9 0 -2.005713 10.809889 2.800683 3 9 0 2.376880 9.376339 -0.045206 4 8 0 1.082203 8.429159 4.468247 5 7 0 1.113727 11.197466 5.094415 6 7 0 2.110729 10.925708 5.960575 7 7 0 2.709678 12.600563 4.564299 8 7 0 -0.487484 7.381431 6.489834 9 7 0 3.762024 4.214159 11.976205 10 6 0 3.041273 11.791815 5.602525 11 6 0 1.488466 12.192834 4.270734 12 6 0 -0.111223 10.433398 5.111894 13 6 0 -0.056027 9.193830 4.178894 14 6 0 -1.351086 8.339122 4.375557 15 6 0 -1.359639 7.114141 3.454094 16 6 0 -1.472871 7.892057 5.805475 17 6 0 -2.183145 7.278346 8.048183 18 6 0 -0.863339 7.033942 7.768631 19 6 0 2.979136 4.695365 11.264639 20 6 0 0.124099 6.441115 8.680368 21 6 0 -0.114197 6.366078 10.060063 22 6 0 0.815947 5.792518 10.910347 23 6 0 2.015209 5.286088 10.390444 24 6 0 2.268742 5.363332 9.014991 25 6 0 1.329049 5.936225 8.173051 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297354 1.971189 28 6 0 1.290966 9.730388 0.659122 29 6 0 0.322971 10.513899 0.051131 30 6 0 -0.795762 10.871922 0.795766 31 6 0 -0.904815 10.438425 2.106542 32 1 0 3.992243 11.844991 6.115378 33 1 0 0.847755 12.585376 3.493316 34 1 0 0.913498 7.994718 5.326204 35 1 0 -2.211899 8.970717 4.138449 36 1 0 -2.733202 7.070681 8.954777 37 1 0 -1.027610 6.774959 10.479589 38 1 0 0.624853 5.741220 11.976799 39 1 0 3.197456 4.972071 8.613625 40 1 0 1.520230 5.990355 7.107179 41 1 0 1.956271 8.687225 2.415417 42 1 0 0.444780 10.833866 -0.977529 43 1 0 -1.585665 11.482750 0.372734 44 1 0 -0.939443 11.086314 4.830998 45 1 0 -0.257527 10.108594 6.143625 46 1 0 -0.475116 6.499511 3.636293 47 1 0 -2.250844 6.507581 3.634414 48 1 0 -1.360419 7.421572 2.405476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240740 4.790052 0.000000 5 N 5.436664 3.891314 5.597121 2.838416 0.000000 6 N 5.915078 5.190705 6.208123 3.085072 1.348369 7 N 7.622598 5.343386 5.635061 4.478674 2.190152 8 N 2.553890 5.260149 7.408846 2.765586 4.367287 9 N 9.343901 12.687027 13.156028 9.017599 10.155742 10 C 7.197945 5.855473 6.178415 4.053640 2.080111 11 C 6.593034 4.035205 5.229652 3.790687 1.345227 12 C 4.083234 3.012065 5.822690 2.419819 1.443817 13 C 4.030935 2.883121 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713294 3.808268 5.596804 2.953027 5.047943 16 C 1.735557 4.222137 7.159201 2.933439 4.256974 17 C 1.713547 6.327680 9.523569 4.980242 5.912159 18 C 2.541054 6.343761 8.777351 4.077290 5.328711 19 C 8.184604 11.570422 12.255074 7.983139 9.155804 20 C 3.980310 7.628432 9.477669 4.755233 6.038319 21 C 4.696554 8.719168 10.834372 6.079151 7.036176 22 C 6.070422 9.944969 11.632043 6.965875 7.945263 23 C 6.760363 10.211986 11.214444 6.769180 7.987802 24 C 6.292556 9.303417 9.909748 5.610708 7.123349 25 C 4.977692 7.983456 8.970624 4.472273 6.099592 26 C 5.258510 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645483 3.656409 28 C 7.586999 4.076727 1.341878 4.030659 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150464 30 C 6.916897 2.342546 3.606890 4.793846 4.714924 31 C 5.596670 1.353438 4.065411 3.682804 3.684839 32 H 7.980653 6.930665 6.830551 4.780092 3.122100 33 H 6.782826 3.431381 5.015703 4.275465 2.135545 34 H 4.110054 4.777576 5.736062 0.976366 3.217362 35 H 2.840965 2.283568 6.222893 3.354573 4.114860 36 H 2.448668 7.237665 10.603240 6.044148 6.836053 37 H 4.420603 8.729429 11.363496 6.582090 7.289992 38 H 6.768007 10.807977 12.681179 7.988274 8.796410 39 H 7.118213 9.743889 9.749169 5.797405 7.448645 40 H 4.920741 7.362478 7.959608 3.619888 5.597363 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865274 4.503374 2.593572 5.987103 6.119493 43 H 7.356768 2.554236 4.507039 5.763261 5.446317 44 H 4.151768 2.309874 6.139982 3.358440 2.072981 45 H 3.489194 3.837086 6.765939 2.724384 2.041279 46 H 4.206826 4.649766 5.473888 2.615517 5.169267 47 H 3.464304 4.389197 6.571546 3.936616 5.953736 48 H 4.608590 3.471784 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416298 0.000000 9 N 9.162941 11.241689 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927948 0.000000 11 C 2.201903 1.320524 5.654943 11.322659 2.084632 12 C 2.428929 3.599160 3.369687 10.039907 3.467600 13 C 3.296759 4.404940 2.968399 10.008632 4.285968 14 C 4.602920 5.889424 2.476519 10.046346 5.720084 15 C 5.731835 6.920457 3.169829 10.357012 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968819 17 C 6.008221 8.025159 2.305286 7.756522 7.324424 18 C 5.221110 7.349930 1.377439 6.859216 6.524980 19 C 8.228269 10.366259 6.483145 1.162239 9.078711 20 C 5.608524 7.846403 2.461030 5.390397 6.827372 21 C 6.522755 8.777614 3.730526 4.829850 7.698393 22 C 7.247506 9.497791 4.874886 3.508082 8.313640 23 C 7.172042 9.376983 5.086127 2.591339 8.142571 24 C 6.347791 8.507679 4.248049 3.509883 7.318956 25 C 5.513712 7.703417 2.867339 4.832066 6.620215 26 C 4.032520 4.368327 4.425232 11.345276 4.659875 27 C 4.408335 4.469455 5.183497 11.515522 4.782691 28 C 5.496017 5.049857 6.532816 12.830093 5.634740 29 C 6.187665 5.515363 7.205976 13.918377 6.311911 30 C 5.926705 5.429378 6.685878 13.787728 6.218840 31 C 4.917776 4.876472 5.360282 12.567065 5.442901 32 H 2.099795 2.149816 6.334946 9.624546 1.081753 33 H 3.230629 2.148021 6.151668 12.269052 3.144841 34 H 3.229008 5.002058 1.921694 8.162674 4.361391 35 H 5.082051 6.130176 3.320910 10.942716 6.139864 36 H 6.876783 8.915203 3.348993 7.712114 8.177485 37 H 6.891979 9.104704 4.071570 5.633662 8.093849 38 H 8.079709 10.312237 5.833898 3.489092 9.114831 39 H 6.607984 8.650368 4.888179 3.492866 7.456542 40 H 5.101088 7.181635 2.519350 5.646940 6.183404 41 H 4.195570 4.527641 4.927262 10.708769 4.579669 42 H 7.135902 6.242021 8.279488 14.920585 7.138386 43 H 6.722915 6.104809 7.446189 14.699345 6.989620 44 H 3.256576 3.959820 4.084380 10.971978 4.115712 45 H 2.511935 4.184315 2.758652 9.215213 3.742740 46 H 5.628507 6.944562 2.986743 9.629659 6.651281 47 H 6.629796 7.911758 3.467921 10.535647 7.733246 48 H 6.080014 6.931678 4.176794 11.319266 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788020 2.542724 1.564091 0.000000 15 C 5.879772 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204307 4.782155 4.813015 3.912256 4.670201 18 C 6.661864 4.379524 4.266507 3.668016 4.343728 19 C 10.360928 8.962790 8.925032 8.915562 9.256352 20 C 7.374865 5.359822 5.279503 4.930517 5.474338 21 C 8.368748 6.405269 6.525927 6.142996 6.763841 22 C 9.246663 7.484615 7.592215 7.340620 7.878804 23 C 9.242913 7.673304 7.625210 7.538688 7.927441 24 C 8.352179 6.826709 6.592807 6.594151 6.866881 25 C 7.375544 5.627577 5.337014 5.232399 5.557435 26 C 3.298164 2.514032 1.523567 2.534569 2.995632 27 C 3.710391 3.580682 2.532167 3.620004 3.662516 28 C 4.375658 4.720968 3.806714 4.767384 4.656428 29 C 4.688524 5.079994 4.350247 5.121795 5.096046 30 C 4.363245 4.392022 3.848214 4.420222 4.637411 31 C 3.672802 3.108369 2.562050 3.123245 3.615747 32 H 3.129313 4.453988 5.212208 6.623387 7.622729 33 H 1.081193 2.858399 3.576230 4.862502 5.899876 34 H 4.366782 2.653892 1.922022 2.480057 3.073655 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123989 5.740243 5.872316 4.948580 5.669751 37 H 8.615908 6.560189 6.818627 6.309552 7.041510 38 H 10.087248 8.347769 8.555199 8.272381 8.857743 39 H 8.597718 7.282552 6.933632 7.070183 7.209462 40 H 6.820349 5.136480 4.617542 4.606834 4.785558 41 H 3.993787 3.820293 2.723204 3.860303 3.814276 42 H 5.520900 6.127853 5.434079 6.172877 6.060657 43 H 5.014868 5.072944 4.697425 5.095098 5.350759 44 H 2.726358 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176595 2.730012 4.173125 46 H 6.055748 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719759 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941790 3.762217 2.451888 2.423444 25 C 4.157096 3.761967 2.484976 3.717585 1.401496 26 C 3.860786 6.241047 5.752083 10.290044 6.760423 27 C 4.869611 7.232942 6.550394 10.525409 7.367877 28 C 6.123987 8.525268 7.902972 11.860791 8.747644 29 C 6.573552 8.983444 8.548523 12.909428 9.544153 30 C 5.868157 8.211953 7.959617 12.727804 9.090937 31 C 4.526454 6.850061 6.606927 11.486451 7.762238 32 H 6.751977 7.919937 7.032504 8.868959 7.123453 33 H 5.723516 7.622187 7.212807 11.277789 8.073483 34 H 2.436185 4.184682 3.169494 7.100536 3.779848 35 H 2.118643 4.260395 4.329888 9.798371 5.699544 36 H 3.490157 1.080555 2.214651 6.603665 2.938676 37 H 4.826334 2.738685 2.728250 4.582033 2.162193 38 H 6.863802 5.067704 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777506 4.032294 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761656 6.903005 42 H 7.638113 10.050432 9.625274 13.927485 10.614804 43 H 6.513101 8.771917 8.661002 13.621293 9.867024 44 H 3.381927 5.137869 5.005716 9.878827 6.125899 45 H 2.550381 3.917353 3.530034 8.124274 4.475612 46 H 2.764064 4.794656 4.184800 8.566123 5.079878 47 H 2.689893 4.481073 4.392491 9.426407 5.577313 48 H 3.434239 5.704169 5.400072 10.234682 6.522220 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033782 9.075266 9.029450 7.920551 6.709398 27 C 8.700380 9.608578 9.363336 8.141101 7.055676 28 C 10.083192 10.991818 10.722637 9.478806 8.417616 29 C 10.843167 11.851457 11.708761 10.519751 9.377254 30 C 10.324454 11.432528 11.452551 10.358156 9.126897 31 C 8.970373 10.102101 10.183130 9.140826 7.877975 32 H 7.902017 8.349432 8.074903 7.306854 6.800010 33 H 9.095449 10.057648 10.110041 9.201414 8.145107 34 H 5.110582 6.003487 5.847817 4.729485 3.537600 35 H 6.800736 8.070155 8.398355 7.541222 6.166398 36 H 2.928704 4.249048 5.271936 5.285650 4.289518 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253192 9.046740 8.670194 7.395964 6.411845 42 H 11.920655 12.917993 12.746564 11.537072 10.416426 43 H 11.053954 12.214245 12.317444 11.269088 10.005221 44 H 7.092586 8.250100 8.560375 7.781437 6.545135 45 H 5.418991 6.519394 6.815964 6.094611 4.903515 46 H 6.435285 7.421492 7.300183 6.144107 4.914720 47 H 6.773053 7.928160 8.083018 7.119450 5.808727 48 H 7.826867 8.928786 8.928318 7.816192 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395915 2.380307 2.723563 2.395385 1.384899 32 H 5.632359 5.619142 6.445088 7.211828 7.222888 33 H 3.133942 3.638433 4.047227 4.051550 3.593584 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995286 5.051054 4.097994 36 H 7.295014 8.309026 9.596138 10.023516 9.207202 37 H 8.337203 9.144827 10.514367 11.160487 10.517380 38 H 10.054512 10.633261 12.018609 12.848780 12.383769 39 H 8.143518 8.179308 9.463108 10.596737 10.577001 40 H 5.888125 6.118051 7.457738 8.466623 8.308276 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043477 45 H 3.459559 4.486998 5.711448 6.133493 5.428808 46 H 3.321163 3.652279 4.735098 5.441106 5.223924 47 H 4.005067 4.724221 5.637666 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483083 0.000000 33 H 3.099039 4.160671 0.000000 34 H 4.432177 4.992602 4.943475 0.000000 35 H 2.826886 7.117660 4.779481 3.483022 0.000000 36 H 7.847485 8.722834 8.547670 5.226740 5.203740 37 H 9.140239 8.363640 9.278251 5.640309 6.814246 38 H 11.037463 9.107776 10.902368 7.027943 8.939605 39 H 9.436726 7.355946 9.471065 5.015974 8.079449 40 H 7.118465 6.432051 7.550267 2.749085 5.623584 41 H 3.368667 5.273175 4.193597 3.168536 4.519165 42 H 3.389583 7.994760 4.818571 6.929466 6.058258 43 H 2.135477 8.013877 4.107961 6.553553 4.569802 44 H 2.800646 5.152354 2.688988 3.638212 2.564082 45 H 4.101927 4.590906 3.792127 2.551068 3.022427 46 H 4.247331 7.394410 6.229621 2.649469 3.061933 47 H 4.426932 8.580167 6.823549 3.884172 2.514479 48 H 3.065671 7.872801 5.720516 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306847 0.000000 38 H 4.709204 2.457821 0.000000 39 H 6.300258 4.958166 4.303582 0.000000 40 H 4.761554 4.298864 4.957516 2.473736 0.000000 41 H 8.207777 8.808585 10.093148 7.332168 5.429169 42 H 11.086561 12.243700 13.920562 11.572731 9.485710 43 H 9.717750 11.163478 13.134149 11.540342 9.228529 44 H 6.028966 7.106485 9.059774 8.294948 6.099163 45 H 4.822910 5.523290 7.340195 6.664959 4.587892 46 H 5.806157 6.871086 8.446832 6.371397 4.035802 47 H 5.371779 6.958750 8.857331 7.538854 5.152535 48 H 6.700821 8.106798 9.918422 8.081795 5.696713 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491171 6.396889 6.059440 4.762528 4.399947 47 H 4.892507 6.874093 5.986096 4.910843 4.820451 48 H 3.549988 5.132954 4.547081 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916900991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000016 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1363 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1110 585. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000160 -0.000000270 -0.000000396 2 9 0.000000112 0.000000424 0.000000293 3 9 0.000000418 0.000001056 0.000000296 4 8 0.000000031 0.000000130 0.000000160 5 7 0.000000011 0.000000026 0.000000589 6 7 -0.000000149 0.000000063 0.000000486 7 7 0.000000035 0.000000327 0.000000939 8 7 -0.000000284 -0.000000095 -0.000000387 9 7 -0.000000378 -0.000001085 -0.000000526 10 6 -0.000000087 -0.000000083 0.000000845 11 6 -0.000000162 0.000000202 0.000000791 12 6 -0.000000012 0.000000031 0.000000322 13 6 0.000000002 0.000000261 0.000000057 14 6 0.000000074 0.000000221 -0.000000097 15 6 0.000000216 0.000000312 -0.000000367 16 6 0.000000321 -0.000000308 -0.000000174 17 6 -0.000000208 -0.000000590 -0.000000332 18 6 -0.000000012 -0.000000425 -0.000000544 19 6 -0.000000313 -0.000001000 -0.000000480 20 6 -0.000000177 -0.000000611 -0.000000327 21 6 -0.000000298 -0.000000844 -0.000000457 22 6 -0.000000356 -0.000000959 -0.000000438 23 6 -0.000000282 -0.000000853 -0.000000410 24 6 -0.000000191 -0.000000596 -0.000000496 25 6 -0.000000167 -0.000000453 -0.000000444 26 6 0.000000162 0.000000498 0.000000189 27 6 0.000000185 0.000000682 0.000000232 28 6 0.000000289 0.000000915 0.000000315 29 6 0.000000358 0.000000987 0.000000359 30 6 0.000000314 0.000000807 0.000000332 31 6 0.000000337 0.000000490 0.000000263 32 1 -0.000000124 -0.000000004 0.000000882 33 1 0.000000025 0.000000401 0.000000755 34 1 0.000000091 0.000000073 -0.000000145 35 1 0.000000079 0.000000159 -0.000000130 36 1 -0.000000237 -0.000000724 -0.000000454 37 1 -0.000000319 -0.000000933 -0.000000423 38 1 -0.000000405 -0.000001162 -0.000000473 39 1 -0.000000130 -0.000000517 -0.000000431 40 1 -0.000000075 -0.000000278 -0.000000334 41 1 0.000000229 0.000000604 0.000000139 42 1 0.000000425 0.000001177 0.000000431 43 1 0.000000297 0.000000879 0.000000394 44 1 -0.000000013 0.000000088 0.000000352 45 1 -0.000000098 -0.000000109 0.000000186 46 1 0.000000158 0.000000324 -0.000000440 47 1 0.000000201 0.000000260 -0.000000570 48 1 0.000000265 0.000000504 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001177 RMS 0.000000453 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 0.000000040 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -1.77D-11 DEPred=-3.36D-12 R= 5.28D+00 Trust test= 5.28D+00 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.31827217D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 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 0.000087 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.152454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974688 6.690759 2 9 0 -2.005712 10.809888 2.800687 3 9 0 2.376881 9.376347 -0.045206 4 8 0 1.082203 8.429154 4.468245 5 7 0 1.113725 11.197462 5.094418 6 7 0 2.110730 10.925699 5.960573 7 7 0 2.709672 12.600568 4.564310 8 7 0 -0.487484 7.381426 6.489830 9 7 0 3.762025 4.214170 11.976210 10 6 0 3.041272 11.791810 5.602528 11 6 0 1.488459 12.192839 4.270746 12 6 0 -0.111224 10.433392 5.111896 13 6 0 -0.056026 9.193827 4.178893 14 6 0 -1.351086 8.339118 4.375554 15 6 0 -1.359638 7.114139 3.454088 16 6 0 -1.472871 7.892049 5.805471 17 6 0 -2.183146 7.278339 8.048179 18 6 0 -0.863339 7.033937 7.768627 19 6 0 2.979137 4.695374 11.264642 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114187 6.366102 10.060064 22 6 0 0.815957 5.792545 10.910349 23 6 0 2.015209 5.286093 10.390445 24 6 0 2.268733 5.363314 9.014989 25 6 0 1.329041 5.936203 8.173047 26 6 0 0.063085 9.648904 2.729764 27 6 0 1.179771 9.297356 1.971189 28 6 0 1.290967 9.730394 0.659123 29 6 0 0.322972 10.513906 0.051133 30 6 0 -0.795760 10.871926 0.795769 31 6 0 -0.904814 10.438426 2.106544 32 1 0 3.992243 11.844983 6.115377 33 1 0 0.847744 12.585387 3.493334 34 1 0 0.913499 7.994713 5.326201 35 1 0 -2.211899 8.970713 4.138446 36 1 0 -2.733201 7.070673 8.954773 37 1 0 -1.027591 6.775001 10.479589 38 1 0 0.624871 5.741267 11.976804 39 1 0 3.197440 4.972036 8.613622 40 1 0 1.520213 5.990316 7.107173 41 1 0 1.956273 8.687226 2.415415 42 1 0 0.444782 10.833876 -0.977525 43 1 0 -1.585663 11.482756 0.372739 44 1 0 -0.939444 11.086308 4.830999 45 1 0 -0.257530 10.108587 6.143625 46 1 0 -0.475116 6.499508 3.636286 47 1 0 -2.250844 6.507579 3.634405 48 1 0 -1.360417 7.421572 2.405470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436663 3.891311 5.597121 2.838418 0.000000 6 N 5.915079 5.190702 6.208116 3.085068 1.348369 7 N 7.622597 5.343383 5.635068 4.478680 2.190152 8 N 2.553890 5.260147 7.408846 2.765585 4.367285 9 N 9.343900 12.687022 13.156030 9.017598 10.155733 10 C 7.197946 5.855470 6.178412 4.053641 2.080111 11 C 6.593032 4.035202 5.229662 3.790695 1.345227 12 C 4.083233 3.012063 5.822689 2.419819 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875092 2.436718 3.842160 15 C 3.713294 3.808268 5.596804 2.953027 5.047944 16 C 1.735558 4.222136 7.159201 2.933438 4.256974 17 C 1.713547 6.327677 9.523569 4.980242 5.912156 18 C 2.541054 6.343757 8.777351 4.077289 5.328706 19 C 8.184603 11.570417 12.255076 7.983138 9.155795 20 C 3.980310 7.628427 9.477669 4.755232 6.038313 21 C 4.696554 8.719155 10.834366 6.079143 7.036153 22 C 6.070422 9.944958 11.632038 6.965867 7.945241 23 C 6.760362 10.211981 11.214446 6.769179 7.987794 24 C 6.292555 9.303419 9.909757 5.610714 7.123357 25 C 4.977691 7.983460 8.970632 4.472281 6.099603 26 C 5.258510 2.373359 3.623314 2.355569 3.015538 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030659 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150463 30 C 6.916895 2.342547 3.606890 4.793846 4.714922 31 C 5.596669 1.353438 4.065411 3.682803 3.684837 32 H 7.980655 6.930661 6.830545 4.780091 3.122100 33 H 6.782823 3.431380 5.015722 4.275476 2.135545 34 H 4.110056 4.777576 5.736063 0.976365 3.217362 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237662 10.603240 6.044148 6.836049 37 H 4.420603 8.729409 11.363484 6.582076 7.289957 38 H 6.768008 10.807961 12.681170 7.988263 8.796379 39 H 7.118212 9.743897 9.749184 5.797418 7.448664 40 H 4.920740 7.362489 7.959624 3.619907 5.597391 41 H 6.556614 4.511258 2.589683 2.246043 3.766727 42 H 8.865273 4.503374 2.593573 5.987103 6.119492 43 H 7.356766 2.554236 4.507039 5.763260 5.446315 44 H 4.151768 2.309871 6.139980 3.358440 2.072980 45 H 3.489194 3.837082 6.765939 2.724386 2.041279 46 H 4.206826 4.649766 5.473890 2.615517 5.169268 47 H 3.464305 4.389196 6.571546 3.936616 5.953736 48 H 4.608591 3.471784 4.877946 3.352112 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426364 6.416298 0.000000 9 N 9.162930 11.241680 7.628251 0.000000 10 C 1.320702 1.357182 5.717597 9.927937 0.000000 11 C 2.201903 1.320524 5.654943 11.322651 2.084633 12 C 2.428929 3.599160 3.369684 10.039900 3.467600 13 C 3.296756 4.404943 2.968397 10.008629 4.285967 14 C 4.602918 5.889426 2.476519 10.046346 5.720083 15 C 5.731833 6.920461 3.169830 10.357018 6.772326 16 C 4.697796 6.419057 1.303868 8.888699 5.968820 17 C 6.008220 8.025156 2.305287 7.756521 7.324423 18 C 5.221106 7.349927 1.377438 6.859215 6.524977 19 C 8.228258 10.366251 6.483145 1.162239 9.078701 20 C 5.608518 7.846398 2.461030 5.390397 6.827366 21 C 6.522730 8.777589 3.730523 4.829850 7.698368 22 C 7.247482 9.497766 4.874884 3.508082 8.313614 23 C 7.172032 9.376976 5.086127 2.591339 8.142562 24 C 6.347799 8.507692 4.248051 3.509883 7.318967 25 C 5.513723 7.703433 2.867342 4.832066 6.620229 26 C 4.032515 4.368330 4.425231 11.345274 4.659873 27 C 4.408329 4.469462 5.183497 11.515522 4.782688 28 C 5.496011 5.049863 6.532816 12.830094 5.634737 29 C 6.187659 5.515366 7.205976 13.918377 6.311907 30 C 5.926700 5.429379 6.685877 13.787725 6.218836 31 C 4.917771 4.876472 5.360281 12.567062 5.442898 32 H 2.099795 2.149816 6.334944 9.624535 1.081753 33 H 3.230629 2.148021 6.151669 12.269046 3.144841 34 H 3.229004 5.002061 1.921694 8.162672 4.361390 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876782 8.915199 3.348994 7.712111 8.177483 37 H 6.891942 9.104664 4.071566 5.633663 8.093810 38 H 8.079675 10.312200 5.833896 3.489092 9.114794 39 H 6.608004 8.650396 4.888182 3.492866 7.456568 40 H 5.101118 7.181671 2.519355 5.646940 6.183439 41 H 4.195564 4.527649 4.927263 10.708771 4.579667 42 H 7.135896 6.242024 8.279488 14.920585 7.138382 43 H 6.722910 6.104808 7.446188 14.699342 6.989616 44 H 3.256577 3.959817 4.084378 10.971971 4.115712 45 H 2.511938 4.184314 2.758649 9.215206 3.742742 46 H 5.628505 6.944569 2.986744 9.629666 6.651282 47 H 6.629794 7.911761 3.467924 10.535655 7.733246 48 H 6.080010 6.931682 4.176795 11.319271 6.978182 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374603 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965393 2.519490 1.503118 2.479308 17 C 7.204303 4.782152 4.813014 3.912257 4.670203 18 C 6.661860 4.379520 4.266505 3.668016 4.343730 19 C 10.360921 8.962783 8.925029 8.915562 9.256357 20 C 7.374859 5.359817 5.279501 4.930517 5.474342 21 C 8.368724 6.405250 6.525917 6.142993 6.763847 22 C 9.246640 7.484597 7.592206 7.340617 7.878811 23 C 9.242906 7.673297 7.625207 7.538688 7.927446 24 C 8.352190 6.826715 6.592812 6.594154 6.866883 25 C 7.375558 5.627585 5.337021 5.232402 5.557436 26 C 3.298170 2.514032 1.523566 2.534569 2.995632 27 C 3.710401 3.580682 2.532167 3.620004 3.662516 28 C 4.375667 4.720967 3.806714 4.767384 4.656428 29 C 4.688530 5.079993 4.350247 5.121795 5.096046 30 C 4.363248 4.392021 3.848213 4.420222 4.637411 31 C 3.672804 3.108367 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212206 6.623386 7.622728 33 H 1.081194 2.858399 3.576237 4.862506 5.899884 34 H 4.366786 2.653892 1.922023 2.480059 3.073658 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123984 5.740240 5.872315 4.948580 5.669754 37 H 8.615870 6.560160 6.818610 6.309545 7.041516 38 H 10.087214 8.347745 8.555186 8.272378 8.857750 39 H 8.597743 7.282566 6.933642 7.070188 7.209464 40 H 6.820382 5.136501 4.617558 4.606840 4.785557 41 H 3.993798 3.820294 2.723205 3.860303 3.814277 42 H 5.520905 6.127852 5.434079 6.172877 6.060657 43 H 5.014869 5.072942 4.697424 5.095097 5.350758 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055756 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290042 6.760421 27 C 4.869611 7.232942 6.550393 10.525409 7.367877 28 C 6.123986 8.525267 7.902971 11.860792 8.747644 29 C 6.573552 8.983443 8.548522 12.909427 9.544152 30 C 5.868156 8.211952 7.959615 12.727802 9.090935 31 C 4.526453 6.850059 6.606924 11.486448 7.762235 32 H 6.751978 7.919936 7.032501 8.868948 7.123447 33 H 5.723517 7.622182 7.212803 11.277783 8.073478 34 H 2.436186 4.184682 3.169493 7.100534 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826330 2.738688 2.728249 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777509 4.032290 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272196 9.761658 6.903005 42 H 7.638113 10.050432 9.625273 13.927485 10.614803 43 H 6.513100 8.771915 8.660999 13.621289 9.867021 44 H 3.381927 5.137866 5.005713 9.878821 6.125894 45 H 2.550381 3.917350 3.530030 8.124267 4.475606 46 H 2.764064 4.794658 4.184802 8.566130 5.079882 47 H 2.689893 4.481077 4.392495 9.426416 5.577320 48 H 3.434239 5.704171 5.400074 10.234687 6.522224 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033773 9.075257 9.029448 7.920557 6.709405 27 C 8.700372 9.608571 9.363336 8.141108 7.055683 28 C 10.083185 10.991812 10.722638 9.478814 8.417624 29 C 10.843158 11.851450 11.708760 10.519758 9.377261 30 C 10.324444 11.432518 11.452549 10.358161 9.126903 31 C 8.970362 10.102091 10.183127 9.140830 7.877980 32 H 7.901991 8.349405 8.074894 7.306865 6.800025 33 H 9.095425 10.057626 10.110035 9.201425 8.145122 34 H 5.110574 6.003480 5.847816 4.729490 3.537608 35 H 6.800732 8.070151 8.398354 7.541224 6.166401 36 H 2.928707 4.249049 5.271933 5.285645 4.289514 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253186 9.046735 8.670195 7.395972 6.411854 42 H 11.920647 12.917985 12.746563 11.537079 10.416433 43 H 11.053943 12.214235 12.317441 11.269092 10.005227 44 H 7.092568 8.250083 8.560369 7.781442 6.545143 45 H 5.418970 6.519376 6.815957 6.094617 4.903524 46 H 6.435292 7.421500 7.300189 6.144110 4.914722 47 H 6.773065 7.928172 8.083026 7.119453 5.808728 48 H 7.826871 8.928791 8.928323 7.816195 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632356 5.619137 6.445083 7.211822 7.222883 33 H 3.133954 3.638450 4.047244 4.051564 3.593593 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337186 9.144813 10.514353 11.160472 10.517362 38 H 10.054500 10.633250 12.018599 12.848768 12.383755 39 H 8.143529 8.179322 9.463122 10.596750 10.577012 40 H 5.888140 6.118067 7.457753 8.466638 8.308289 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736125 3.983709 4.921157 4.976792 4.043474 45 H 3.459559 4.486998 5.711448 6.133492 5.428806 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005067 4.724221 5.637665 5.959448 5.405798 48 H 2.663180 3.187431 3.925586 4.235472 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483079 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432176 4.992599 4.943482 0.000000 35 H 2.826885 7.117659 4.779483 3.483024 0.000000 36 H 7.847484 8.722833 8.547664 5.226740 5.203740 37 H 9.140221 8.363600 9.278213 5.640296 6.814238 38 H 11.037448 9.107737 10.902335 7.027933 8.939599 39 H 9.436736 7.355974 9.471090 5.015985 8.079454 40 H 7.118478 6.432085 7.550299 2.749104 5.623590 41 H 3.368667 5.273170 4.193614 3.168537 4.519165 42 H 3.389583 7.994754 4.818584 6.929466 6.058258 43 H 2.135477 8.013872 4.107966 6.553552 4.569801 44 H 2.800643 5.152355 2.688982 3.638212 2.564082 45 H 4.101925 4.590908 3.792125 2.551069 3.022426 46 H 4.247332 7.394410 6.229632 2.649472 3.061933 47 H 4.426931 8.580166 6.823555 3.884175 2.514479 48 H 3.065671 7.872798 5.720525 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306858 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300252 4.958166 4.303582 0.000000 40 H 4.761547 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808573 10.093139 7.332183 5.429186 42 H 11.086560 12.243685 13.920551 11.572744 9.485725 43 H 9.717749 11.163460 13.134134 11.540352 9.228541 44 H 6.028964 7.106456 9.059751 8.294961 6.099182 45 H 4.822907 5.523258 7.340170 6.664973 4.587914 46 H 5.806159 6.871093 8.446841 6.371398 4.035799 47 H 5.371784 6.958765 8.857346 7.538853 5.152529 48 H 6.700824 8.106802 9.918428 8.081797 5.696713 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976517 4.522262 0.000000 45 H 4.562974 7.192361 6.079096 1.773114 0.000000 46 H 3.491172 6.396890 6.059440 4.762528 4.399948 47 H 4.892508 6.874092 5.986094 4.910842 4.820451 48 H 3.549987 5.132954 4.547081 4.414827 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918435658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000022 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 37. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2219 1098. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3130 1505. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000042 -0.000000395 -0.000000265 2 9 0.000000068 0.000000451 0.000000226 3 9 0.000000357 0.000001069 0.000000340 4 8 0.000000126 0.000000291 -0.000000104 5 7 -0.000000147 0.000000112 0.000000552 6 7 -0.000000026 -0.000000152 0.000000651 7 7 -0.000000095 0.000000105 0.000000948 8 7 0.000000172 -0.000000280 -0.000000290 9 7 -0.000000378 -0.000001093 -0.000000526 10 6 -0.000000143 0.000000226 0.000000731 11 6 0.000000169 0.000000331 0.000000698 12 6 -0.000000045 0.000000054 0.000000305 13 6 0.000000121 0.000000192 0.000000118 14 6 0.000000105 0.000000046 -0.000000209 15 6 0.000000172 0.000000335 -0.000000391 16 6 -0.000000281 0.000000077 -0.000000320 17 6 -0.000000181 -0.000000483 -0.000000474 18 6 -0.000000336 -0.000000468 -0.000000157 19 6 -0.000000371 -0.000000951 -0.000000535 20 6 -0.000000168 -0.000000599 -0.000000417 21 6 -0.000000289 -0.000000853 -0.000000367 22 6 -0.000000336 -0.000000993 -0.000000490 23 6 -0.000000255 -0.000000874 -0.000000444 24 6 -0.000000152 -0.000000597 -0.000000361 25 6 -0.000000107 -0.000000469 -0.000000391 26 6 0.000000201 0.000000469 0.000000214 27 6 0.000000298 0.000000646 0.000000159 28 6 0.000000335 0.000000923 0.000000239 29 6 0.000000366 0.000000963 0.000000404 30 6 0.000000288 0.000000825 0.000000327 31 6 0.000000185 0.000000630 0.000000146 32 1 -0.000000180 -0.000000033 0.000000877 33 1 0.000000029 0.000000351 0.000000792 34 1 -0.000000042 -0.000000012 0.000000070 35 1 0.000000099 0.000000174 -0.000000089 36 1 -0.000000190 -0.000000718 -0.000000578 37 1 -0.000000335 -0.000000975 -0.000000429 38 1 -0.000000428 -0.000001192 -0.000000503 39 1 -0.000000141 -0.000000476 -0.000000434 40 1 -0.000000033 -0.000000257 -0.000000416 41 1 0.000000233 0.000000590 0.000000175 42 1 0.000000421 0.000001171 0.000000446 43 1 0.000000311 0.000000865 0.000000394 44 1 -0.000000034 0.000000073 0.000000396 45 1 -0.000000093 -0.000000166 0.000000301 46 1 0.000000228 0.000000295 -0.000000425 47 1 0.000000197 0.000000260 -0.000000563 48 1 0.000000263 0.000000511 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001192 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000041 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= -3.64D-11 DEPred=-6.15D-12 R= 5.91D+00 Trust test= 5.91D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-2.17180012D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 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0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 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 0.000012 0.000004 NO Predicted change in Energy=-5.252135D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974696 6.690765 2 9 0 -2.005713 10.809889 2.800682 3 9 0 2.376881 9.376339 -0.045205 4 8 0 1.082203 8.429158 4.468248 5 7 0 1.113726 11.197466 5.094415 6 7 0 2.110729 10.925708 5.960574 7 7 0 2.709677 12.600564 4.564299 8 7 0 -0.487485 7.381431 6.489834 9 7 0 3.762025 4.214159 11.976205 10 6 0 3.041272 11.791815 5.602525 11 6 0 1.488465 12.192835 4.270735 12 6 0 -0.111224 10.433397 5.111895 13 6 0 -0.056027 9.193830 4.178894 14 6 0 -1.351087 8.339122 4.375557 15 6 0 -1.359639 7.114141 3.454094 16 6 0 -1.472872 7.892056 5.805475 17 6 0 -2.183146 7.278346 8.048184 18 6 0 -0.863339 7.033942 7.768631 19 6 0 2.979137 4.695365 11.264639 20 6 0 0.124099 6.441115 8.680368 21 6 0 -0.114196 6.366080 10.060063 22 6 0 0.815948 5.792520 10.910347 23 6 0 2.015209 5.286088 10.390443 24 6 0 2.268741 5.363330 9.014990 25 6 0 1.329048 5.936223 8.173050 26 6 0 0.063084 9.648904 2.729764 27 6 0 1.179771 9.297354 1.971190 28 6 0 1.290967 9.730388 0.659123 29 6 0 0.322972 10.513899 0.051131 30 6 0 -0.795760 10.871922 0.795766 31 6 0 -0.904815 10.438425 2.106542 32 1 0 3.992243 11.844991 6.115377 33 1 0 0.847753 12.585377 3.493318 34 1 0 0.913497 7.994717 5.326204 35 1 0 -2.211900 8.970716 4.138449 36 1 0 -2.733202 7.070681 8.954778 37 1 0 -1.027607 6.774963 10.479589 38 1 0 0.624855 5.741224 11.976799 39 1 0 3.197455 4.972068 8.613624 40 1 0 1.520228 5.990352 7.107178 41 1 0 1.956272 8.687225 2.415418 42 1 0 0.444782 10.833866 -0.977528 43 1 0 -1.585663 11.482750 0.372733 44 1 0 -0.939444 11.086313 4.830998 45 1 0 -0.257528 10.108594 6.143625 46 1 0 -0.475116 6.499511 3.636293 47 1 0 -2.250845 6.507580 3.634414 48 1 0 -1.360420 7.421572 2.405476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638189 4.240740 4.790052 0.000000 5 N 5.436663 3.891314 5.597121 2.838417 0.000000 6 N 5.915078 5.190705 6.208121 3.085071 1.348369 7 N 7.622598 5.343386 5.635061 4.478675 2.190152 8 N 2.553890 5.260150 7.408845 2.765585 4.367287 9 N 9.343900 12.687027 13.156026 9.017598 10.155742 10 C 7.197945 5.855473 6.178414 4.053640 2.080111 11 C 6.593033 4.035204 5.229653 3.790688 1.345227 12 C 4.083233 3.012066 5.822690 2.419819 1.443817 13 C 4.030935 2.883121 4.878049 1.401433 2.494205 14 C 2.844725 3.002242 5.875092 2.436718 3.842160 15 C 3.713294 3.808269 5.596804 2.953027 5.047943 16 C 1.735557 4.222138 7.159201 2.933438 4.256974 17 C 1.713547 6.327681 9.523569 4.980242 5.912158 18 C 2.541054 6.343761 8.777351 4.077290 5.328710 19 C 8.184604 11.570422 12.255072 7.983138 9.155803 20 C 3.980310 7.628432 9.477668 4.755232 6.038319 21 C 4.696554 8.719168 10.834370 6.079150 7.036174 22 C 6.070422 9.944969 11.632041 6.965874 7.945261 23 C 6.760363 10.211986 11.214442 6.769180 7.987802 24 C 6.292556 9.303418 9.909747 5.610708 7.123350 25 C 4.977692 7.983457 8.970623 4.472273 6.099594 26 C 5.258510 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645483 3.656409 28 C 7.587000 4.076727 1.341878 4.030659 4.674992 29 C 7.831497 3.615303 2.349865 4.943025 5.150463 30 C 6.916897 2.342547 3.606890 4.793846 4.714923 31 C 5.596671 1.353438 4.065411 3.682804 3.684839 32 H 7.980653 6.930664 6.830549 4.780092 3.122100 33 H 6.782825 3.431380 5.015706 4.275466 2.135545 34 H 4.110054 4.777577 5.736062 0.976366 3.217362 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237666 10.603240 6.044148 6.836052 37 H 4.420603 8.729429 11.363494 6.582088 7.289989 38 H 6.768008 10.807977 12.681176 7.988273 8.796407 39 H 7.118213 9.743890 9.749168 5.797406 7.448647 40 H 4.920741 7.362479 7.959608 3.619889 5.597366 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865274 4.503374 2.593572 5.987103 6.119492 43 H 7.356769 2.554236 4.507039 5.763261 5.446317 44 H 4.151768 2.309875 6.139982 3.358440 2.072981 45 H 3.489194 3.837086 6.765938 2.724384 2.041279 46 H 4.206827 4.649766 5.473888 2.615517 5.169267 47 H 3.464305 4.389197 6.571546 3.936616 5.953736 48 H 4.608591 3.471784 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416298 0.000000 9 N 9.162940 11.241689 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927948 0.000000 11 C 2.201903 1.320524 5.654943 11.322658 2.084632 12 C 2.428929 3.599160 3.369687 10.039907 3.467600 13 C 3.296758 4.404940 2.968399 10.008631 4.285967 14 C 4.602920 5.889424 2.476519 10.046346 5.720084 15 C 5.731835 6.920457 3.169828 10.357012 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968819 17 C 6.008221 8.025159 2.305286 7.756523 7.324424 18 C 5.221110 7.349930 1.377439 6.859216 6.524980 19 C 8.228268 10.366259 6.483145 1.162239 9.078711 20 C 5.608524 7.846403 2.461030 5.390397 6.827372 21 C 6.522753 8.777612 3.730526 4.829850 7.698391 22 C 7.247504 9.497789 4.874886 3.508082 8.313638 23 C 7.172041 9.376983 5.086128 2.591339 8.142571 24 C 6.347792 8.507681 4.248050 3.509883 7.318958 25 C 5.513713 7.703419 2.867340 4.832066 6.620217 26 C 4.032519 4.368327 4.425232 11.345275 4.659875 27 C 4.408334 4.469455 5.183497 11.515521 4.782690 28 C 5.496015 5.049857 6.532816 12.830091 5.634738 29 C 6.187664 5.515362 7.205976 13.918376 6.311910 30 C 5.926704 5.429378 6.685878 13.787727 6.218839 31 C 4.917775 4.876471 5.360282 12.567065 5.442901 32 H 2.099795 2.149816 6.334946 9.624546 1.081753 33 H 3.230629 2.148021 6.151669 12.269052 3.144841 34 H 3.229008 5.002059 1.921693 8.162673 4.361391 35 H 5.082051 6.130176 3.320910 10.942716 6.139864 36 H 6.876783 8.915203 3.348993 7.712114 8.177485 37 H 6.891976 9.104701 4.071570 5.633662 8.093846 38 H 8.079706 10.312235 5.833898 3.489092 9.114828 39 H 6.607986 8.650371 4.888179 3.492866 7.456545 40 H 5.101091 7.181639 2.519350 5.646940 6.183408 41 H 4.195568 4.527641 4.927262 10.708767 4.579668 42 H 7.135901 6.242021 8.279488 14.920583 7.138384 43 H 6.722914 6.104808 7.446190 14.699345 6.989619 44 H 3.256576 3.959819 4.084379 10.971977 4.115712 45 H 2.511936 4.184315 2.758652 9.215213 3.742740 46 H 5.628507 6.944563 2.986743 9.629659 6.651281 47 H 6.629796 7.911758 3.467921 10.535647 7.733246 48 H 6.080013 6.931679 4.176794 11.319266 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542724 1.564091 0.000000 15 C 5.879773 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204307 4.782155 4.813015 3.912257 4.670202 18 C 6.661864 4.379523 4.266507 3.668016 4.343728 19 C 10.360928 8.962789 8.925031 8.915561 9.256352 20 C 7.374865 5.359822 5.279503 4.930517 5.474338 21 C 8.368746 6.405268 6.525926 6.142996 6.763842 22 C 9.246661 7.484613 7.592214 7.340619 7.878805 23 C 9.242913 7.673303 7.625209 7.538688 7.927441 24 C 8.352180 6.826710 6.592807 6.594151 6.866880 25 C 7.375545 5.627578 5.337015 5.232399 5.557434 26 C 3.298164 2.514032 1.523567 2.534569 2.995633 27 C 3.710392 3.580682 2.532167 3.620004 3.662516 28 C 4.375659 4.720968 3.806714 4.767384 4.656429 29 C 4.688524 5.079994 4.350247 5.121796 5.096047 30 C 4.363245 4.392023 3.848214 4.420223 4.637411 31 C 3.672802 3.108369 2.562050 3.123246 3.615747 32 H 3.129313 4.453988 5.212207 6.623387 7.622729 33 H 1.081193 2.858399 3.576231 4.862502 5.899877 34 H 4.366783 2.653892 1.922022 2.480057 3.073655 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123988 5.740242 5.872316 4.948580 5.669751 37 H 8.615905 6.560186 6.818625 6.309551 7.041510 38 H 10.087245 8.347767 8.555198 8.272381 8.857743 39 H 8.597721 7.282553 6.933632 7.070183 7.209461 40 H 6.820353 5.136482 4.617543 4.606834 4.785557 41 H 3.993788 3.820293 2.723204 3.860303 3.814276 42 H 5.520900 6.127853 5.434079 6.172878 6.060657 43 H 5.014868 5.072945 4.697425 5.095098 5.350759 44 H 2.726358 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176595 2.730012 4.173125 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719759 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941790 3.762217 2.451888 2.423444 25 C 4.157096 3.761967 2.484976 3.717585 1.401496 26 C 3.860786 6.241047 5.752083 10.290043 6.760422 27 C 4.869611 7.232942 6.550393 10.525407 7.367876 28 C 6.123987 8.525268 7.902972 11.860790 8.747643 29 C 6.573552 8.983445 8.548523 12.909427 9.544152 30 C 5.868157 8.211954 7.959617 12.727804 9.090937 31 C 4.526455 6.850061 6.606927 11.486451 7.762238 32 H 6.751978 7.919937 7.032504 8.868958 7.123453 33 H 5.723516 7.622187 7.212806 11.277788 8.073482 34 H 2.436185 4.184681 3.169493 7.100535 3.779847 35 H 2.118643 4.260396 4.329888 9.798370 5.699544 36 H 3.490157 1.080555 2.214651 6.603665 2.938676 37 H 4.826334 2.738685 2.728250 4.582033 2.162193 38 H 6.863801 5.067705 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777507 4.032294 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272195 9.761655 6.903004 42 H 7.638113 10.050433 9.625274 13.927483 10.614803 43 H 6.513102 8.771918 8.661002 13.621292 9.867024 44 H 3.381927 5.137868 5.005716 9.878827 6.125899 45 H 2.550381 3.917353 3.530034 8.124274 4.475612 46 H 2.764064 4.794656 4.184800 8.566123 5.079878 47 H 2.689893 4.481074 4.392491 9.426407 5.577313 48 H 3.434239 5.704169 5.400072 10.234682 6.522220 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033781 9.075265 9.029449 7.920551 6.709398 27 C 8.700378 9.608577 9.363335 8.141101 7.055675 28 C 10.083191 10.991817 10.722636 9.478806 8.417615 29 C 10.843166 11.851456 11.708760 10.519750 9.377253 30 C 10.324454 11.432527 11.452551 10.358156 9.126898 31 C 8.970372 10.102101 10.183130 9.140826 7.877975 32 H 7.902016 8.349430 8.074903 7.306856 6.800012 33 H 9.095447 10.057646 10.110041 9.201415 8.145109 34 H 5.110581 6.003485 5.847817 4.729485 3.537600 35 H 6.800736 8.070155 8.398355 7.541222 6.166399 36 H 2.928704 4.249048 5.271936 5.285650 4.289518 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253190 9.046738 8.670192 7.395963 6.411844 42 H 11.920654 12.917991 12.746563 11.537071 10.416426 43 H 11.053954 12.214244 12.317444 11.269088 10.005222 44 H 7.092585 8.250099 8.560375 7.781438 6.545136 45 H 5.418989 6.519393 6.815964 6.094612 4.903516 46 H 6.435285 7.421492 7.300183 6.144107 4.914720 47 H 6.773054 7.928161 8.083019 7.119450 5.808726 48 H 7.826867 8.928786 8.928318 7.816191 6.534861 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395915 2.380306 2.723563 2.395385 1.384899 32 H 5.632358 5.619140 6.445086 7.211826 7.222887 33 H 3.133943 3.638435 4.047229 4.051551 3.593585 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023516 9.207203 37 H 8.337201 9.144825 10.514366 11.160486 10.517379 38 H 10.054511 10.633259 12.018607 12.848779 12.383768 39 H 8.143518 8.179308 9.463107 10.596737 10.577001 40 H 5.888126 6.118051 7.457738 8.466623 8.308276 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976794 4.043477 45 H 3.459559 4.486998 5.711448 6.133493 5.428808 46 H 3.321163 3.652278 4.735098 5.441106 5.223924 47 H 4.005068 4.724222 5.637666 5.959449 5.405799 48 H 2.663181 3.187433 3.925587 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483082 0.000000 33 H 3.099039 4.160671 0.000000 34 H 4.432177 4.992602 4.943476 0.000000 35 H 2.826886 7.117659 4.779481 3.483022 0.000000 36 H 7.847486 8.722834 8.547670 5.226739 5.203740 37 H 9.140238 8.363637 9.278248 5.640307 6.814246 38 H 11.037462 9.107773 10.902365 7.027941 8.939605 39 H 9.436726 7.355950 9.471068 5.015975 8.079449 40 H 7.118466 6.432054 7.550270 2.749086 5.623585 41 H 3.368667 5.273173 4.193599 3.168536 4.519165 42 H 3.389583 7.994758 4.818572 6.929466 6.058259 43 H 2.135477 8.013876 4.107962 6.553553 4.569803 44 H 2.800647 5.152354 2.688988 3.638212 2.564082 45 H 4.101928 4.590906 3.792127 2.551069 3.022427 46 H 4.247331 7.394410 6.229622 2.649469 3.061933 47 H 4.426932 8.580167 6.823550 3.884172 2.514479 48 H 3.065671 7.872801 5.720517 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306849 0.000000 38 H 4.709205 2.457821 0.000000 39 H 6.300258 4.958166 4.303582 0.000000 40 H 4.761554 4.298864 4.957516 2.473736 0.000000 41 H 8.207777 8.808583 10.093146 7.332168 5.429169 42 H 11.086561 12.243699 13.920561 11.572730 9.485710 43 H 9.717751 11.163477 13.134149 11.540342 9.228529 44 H 6.028966 7.106483 9.059772 8.294950 6.099164 45 H 4.822910 5.523288 7.340193 6.664961 4.587894 46 H 5.806158 6.871086 8.446833 6.371396 4.035801 47 H 5.371780 6.958752 8.857332 7.538853 5.152534 48 H 6.700822 8.106798 9.918423 8.081794 5.696712 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976520 4.522266 0.000000 45 H 4.562973 7.192363 6.079099 1.773114 0.000000 46 H 3.491171 6.396889 6.059440 4.762528 4.399947 47 H 4.892507 6.874094 5.986096 4.910843 4.820451 48 H 3.549988 5.132954 4.547081 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917015406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000020 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2270 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2283 255. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000190 -0.000000251 -0.000000409 2 9 0.000000160 0.000000403 0.000000280 3 9 0.000000426 0.000001053 0.000000291 4 8 0.000000043 0.000000124 0.000000164 5 7 0.000000034 0.000000067 0.000000539 6 7 -0.000000173 0.000000054 0.000000505 7 7 -0.000000012 0.000000326 0.000000924 8 7 -0.000000200 -0.000000157 -0.000000252 9 7 -0.000000380 -0.000001084 -0.000000529 10 6 -0.000000056 -0.000000092 0.000000851 11 6 -0.000000175 0.000000189 0.000000798 12 6 -0.000000014 0.000000053 0.000000312 13 6 0.000000039 0.000000247 0.000000067 14 6 0.000000086 0.000000241 -0.000000135 15 6 0.000000212 0.000000308 -0.000000373 16 6 0.000000209 -0.000000293 -0.000000190 17 6 -0.000000134 -0.000000594 -0.000000399 18 6 0.000000006 -0.000000444 -0.000000514 19 6 -0.000000250 -0.000001040 -0.000000417 20 6 -0.000000184 -0.000000590 -0.000000372 21 6 -0.000000303 -0.000000838 -0.000000500 22 6 -0.000000379 -0.000000945 -0.000000424 23 6 -0.000000313 -0.000000828 -0.000000477 24 6 -0.000000205 -0.000000589 -0.000000532 25 6 -0.000000183 -0.000000452 -0.000000412 26 6 0.000000140 0.000000506 0.000000179 27 6 0.000000198 0.000000672 0.000000241 28 6 0.000000326 0.000000887 0.000000330 29 6 0.000000354 0.000000999 0.000000332 30 6 0.000000285 0.000000817 0.000000348 31 6 0.000000273 0.000000505 0.000000313 32 1 -0.000000110 -0.000000005 0.000000892 33 1 0.000000038 0.000000392 0.000000772 34 1 0.000000082 0.000000085 -0.000000159 35 1 0.000000073 0.000000170 -0.000000135 36 1 -0.000000247 -0.000000724 -0.000000439 37 1 -0.000000324 -0.000000930 -0.000000417 38 1 -0.000000402 -0.000001163 -0.000000457 39 1 -0.000000132 -0.000000519 -0.000000425 40 1 -0.000000073 -0.000000283 -0.000000327 41 1 0.000000222 0.000000608 0.000000134 42 1 0.000000428 0.000001181 0.000000416 43 1 0.000000296 0.000000880 0.000000395 44 1 -0.000000019 0.000000087 0.000000348 45 1 -0.000000098 -0.000000123 0.000000193 46 1 0.000000167 0.000000322 -0.000000435 47 1 0.000000194 0.000000259 -0.000000565 48 1 0.000000265 0.000000510 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001181 RMS 0.000000452 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 0.000000040 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= 7.00D-11 DEPred=-5.25D-12 R=-1.33D+01 Trust test=-1.33D+01 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.67027129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 -0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 -0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 -0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11194 -0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 -0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57247 0.00000 0.00000 0.00001 0.00001 -1.57246 D15 2.56492 0.00000 0.00000 0.00001 0.00001 2.56493 D16 0.52384 0.00000 0.00000 0.00001 0.00001 0.52385 D17 1.52623 0.00000 0.00000 0.00001 0.00001 1.52624 D18 -0.61957 0.00000 0.00000 0.00001 0.00001 -0.61956 D19 -2.66064 0.00000 0.00000 0.00001 0.00001 -2.66063 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 0.00000 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0.00000 0.00000 3.14116 D85 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.255270D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974687 6.690758 2 9 0 -2.005712 10.809888 2.800687 3 9 0 2.376882 9.376348 -0.045206 4 8 0 1.082204 8.429154 4.468245 5 7 0 1.113724 11.197462 5.094419 6 7 0 2.110731 10.925698 5.960572 7 7 0 2.709670 12.600570 4.564311 8 7 0 -0.487484 7.381425 6.489829 9 7 0 3.762025 4.214171 11.976210 10 6 0 3.041271 11.791810 5.602527 11 6 0 1.488457 12.192840 4.270748 12 6 0 -0.111224 10.433391 5.111896 13 6 0 -0.056026 9.193826 4.178892 14 6 0 -1.351086 8.339117 4.375553 15 6 0 -1.359637 7.114139 3.454087 16 6 0 -1.472871 7.892048 5.805470 17 6 0 -2.183146 7.278338 8.048178 18 6 0 -0.863339 7.033937 7.768626 19 6 0 2.979137 4.695374 11.264643 20 6 0 0.124099 6.441114 8.680365 21 6 0 -0.114185 6.366106 10.060064 22 6 0 0.815959 5.792549 10.910350 23 6 0 2.015209 5.286093 10.390445 24 6 0 2.268731 5.363310 9.014989 25 6 0 1.329039 5.936199 8.173046 26 6 0 0.063085 9.648904 2.729765 27 6 0 1.179772 9.297356 1.971189 28 6 0 1.290968 9.730395 0.659123 29 6 0 0.322972 10.513907 0.051134 30 6 0 -0.795760 10.871927 0.795770 31 6 0 -0.904813 10.438426 2.106545 32 1 0 3.992243 11.844983 6.115376 33 1 0 0.847741 12.585389 3.493337 34 1 0 0.913500 7.994712 5.326201 35 1 0 -2.211899 8.970712 4.138445 36 1 0 -2.733201 7.070672 8.954772 37 1 0 -1.027588 6.775009 10.479590 38 1 0 0.624874 5.741275 11.976805 39 1 0 3.197437 4.972029 8.613622 40 1 0 1.520210 5.990309 7.107172 41 1 0 1.956273 8.687227 2.415415 42 1 0 0.444782 10.833877 -0.977524 43 1 0 -1.585663 11.482757 0.372740 44 1 0 -0.939444 11.086307 4.830999 45 1 0 -0.257530 10.108586 6.143625 46 1 0 -0.475115 6.499508 3.636286 47 1 0 -2.250844 6.507578 3.634404 48 1 0 -1.360416 7.421572 2.405469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436663 3.891311 5.597121 2.838418 0.000000 6 N 5.915079 5.190701 6.208114 3.085067 1.348369 7 N 7.622597 5.343382 5.635069 4.478681 2.190152 8 N 2.553891 5.260147 7.408846 2.765585 4.367285 9 N 9.343900 12.687021 13.156031 9.017598 10.155733 10 C 7.197946 5.855469 6.178411 4.053641 2.080111 11 C 6.593031 4.035201 5.229664 3.790697 1.345227 12 C 4.083233 3.012062 5.822689 2.419819 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875092 2.436718 3.842160 15 C 3.713294 3.808268 5.596804 2.953027 5.047944 16 C 1.735558 4.222135 7.159201 2.933439 4.256974 17 C 1.713547 6.327676 9.523569 4.980242 5.912155 18 C 2.541054 6.343756 8.777351 4.077289 5.328706 19 C 8.184603 11.570416 12.255077 7.983138 9.155794 20 C 3.980310 7.628427 9.477670 4.755231 6.038312 21 C 4.696554 8.719153 10.834365 6.079141 7.036149 22 C 6.070422 9.944956 11.632038 6.965866 7.945238 23 C 6.760362 10.211980 11.214446 6.769179 7.987794 24 C 6.292555 9.303420 9.909758 5.610716 7.123359 25 C 4.977691 7.983461 8.970634 4.472282 6.099606 26 C 5.258509 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030660 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150462 30 C 6.916895 2.342547 3.606890 4.793846 4.714921 31 C 5.596668 1.353438 4.065411 3.682803 3.684837 32 H 7.980655 6.930660 6.830543 4.780090 3.122100 33 H 6.782822 3.431379 5.015725 4.275478 2.135545 34 H 4.110056 4.777576 5.736063 0.976365 3.217362 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237661 10.603240 6.044148 6.836049 37 H 4.420603 8.729406 11.363481 6.582073 7.289951 38 H 6.768008 10.807958 12.681168 7.988261 8.796374 39 H 7.118212 9.743899 9.749187 5.797420 7.448669 40 H 4.920739 7.362492 7.959627 3.619911 5.597397 41 H 6.556614 4.511258 2.589683 2.246043 3.766727 42 H 8.865273 4.503374 2.593573 5.987103 6.119491 43 H 7.356766 2.554236 4.507039 5.763260 5.446314 44 H 4.151768 2.309870 6.139980 3.358440 2.072980 45 H 3.489193 3.837082 6.765939 2.724386 2.041280 46 H 4.206826 4.649766 5.473891 2.615517 5.169269 47 H 3.464305 4.389196 6.571546 3.936616 5.953736 48 H 4.608591 3.471785 4.877946 3.352112 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426364 6.416298 0.000000 9 N 9.162929 11.241681 7.628251 0.000000 10 C 1.320702 1.357182 5.717597 9.927937 0.000000 11 C 2.201903 1.320524 5.654943 11.322651 2.084633 12 C 2.428929 3.599160 3.369684 10.039899 3.467600 13 C 3.296755 4.404943 2.968397 10.008629 4.285967 14 C 4.602918 5.889426 2.476519 10.046346 5.720083 15 C 5.731832 6.920461 3.169830 10.357018 6.772326 16 C 4.697796 6.419057 1.303868 8.888698 5.968820 17 C 6.008220 8.025155 2.305287 7.756521 7.324423 18 C 5.221106 7.349927 1.377438 6.859215 6.524977 19 C 8.228258 10.366251 6.483145 1.162239 9.078701 20 C 5.608517 7.846398 2.461030 5.390397 6.827366 21 C 6.522727 8.777585 3.730523 4.829850 7.698364 22 C 7.247479 9.497762 4.874884 3.508083 8.313611 23 C 7.172032 9.376976 5.086127 2.591339 8.142562 24 C 6.347802 8.507696 4.248052 3.509883 7.318971 25 C 5.513727 7.703437 2.867342 4.832066 6.620234 26 C 4.032514 4.368330 4.425231 11.345274 4.659872 27 C 4.408328 4.469462 5.183497 11.515522 4.782687 28 C 5.496009 5.049863 6.532816 12.830094 5.634735 29 C 6.187658 5.515366 7.205976 13.918377 6.311906 30 C 5.926698 5.429378 6.685877 13.787725 6.218835 31 C 4.917770 4.876471 5.360280 12.567062 5.442897 32 H 2.099795 2.149816 6.334945 9.624535 1.081753 33 H 3.230629 2.148021 6.151669 12.269046 3.144841 34 H 3.229003 5.002062 1.921694 8.162672 4.361390 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876783 8.915199 3.348994 7.712111 8.177483 37 H 6.891936 9.104657 4.071565 5.633663 8.093803 38 H 8.079670 10.312195 5.833895 3.489092 9.114788 39 H 6.608009 8.650403 4.888183 3.492866 7.456574 40 H 5.101125 7.181679 2.519356 5.646940 6.183446 41 H 4.195562 4.527650 4.927263 10.708771 4.579667 42 H 7.135895 6.242024 8.279488 14.920585 7.138380 43 H 6.722909 6.104806 7.446188 14.699342 6.989615 44 H 3.256578 3.959817 4.084377 10.971970 4.115712 45 H 2.511939 4.184314 2.758649 9.215205 3.742742 46 H 5.628504 6.944569 2.986745 9.629666 6.651281 47 H 6.629794 7.911761 3.467924 10.535656 7.733246 48 H 6.080009 6.931682 4.176795 11.319272 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965393 2.519490 1.503118 2.479308 17 C 7.204303 4.782152 4.813014 3.912257 4.670204 18 C 6.661860 4.379519 4.266505 3.668016 4.343730 19 C 10.360921 8.962782 8.925029 8.915562 9.256358 20 C 7.374859 5.359816 5.279500 4.930517 5.474342 21 C 8.368720 6.405247 6.525915 6.142993 6.763848 22 C 9.246637 7.484594 7.592204 7.340617 7.878812 23 C 9.242906 7.673296 7.625207 7.538688 7.927446 24 C 8.352193 6.826716 6.592813 6.594154 6.866883 25 C 7.375561 5.627587 5.337022 5.232402 5.557436 26 C 3.298170 2.514032 1.523566 2.534569 2.995633 27 C 3.710402 3.580682 2.532167 3.620004 3.662516 28 C 4.375668 4.720967 3.806714 4.767384 4.656428 29 C 4.688530 5.079992 4.350247 5.121795 5.096047 30 C 4.363247 4.392021 3.848213 4.420222 4.637411 31 C 3.672804 3.108367 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212206 6.623386 7.622728 33 H 1.081194 2.858399 3.576239 4.862507 5.899885 34 H 4.366787 2.653892 1.922023 2.480059 3.073658 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123983 5.740239 5.872315 4.948580 5.669754 37 H 8.615863 6.560154 6.818607 6.309544 7.041517 38 H 10.087209 8.347740 8.555184 8.272377 8.857751 39 H 8.597749 7.282569 6.933644 7.070189 7.209463 40 H 6.820389 5.136506 4.617561 4.606841 4.785556 41 H 3.993800 3.820294 2.723205 3.860303 3.814277 42 H 5.520906 6.127852 5.434079 6.172877 6.060657 43 H 5.014868 5.072942 4.697424 5.095097 5.350759 44 H 2.726353 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055757 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719756 3.026624 2.501583 3.716315 1.402132 22 C 5.975486 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752081 10.290042 6.760420 27 C 4.869611 7.232942 6.550393 10.525409 7.367877 28 C 6.123986 8.525267 7.902971 11.860792 8.747644 29 C 6.573552 8.983443 8.548521 12.909427 9.544152 30 C 5.868156 8.211951 7.959614 12.727802 9.090934 31 C 4.526453 6.850058 6.606924 11.486448 7.762235 32 H 6.751978 7.919937 7.032502 8.868948 7.123448 33 H 5.723517 7.622181 7.212802 11.277782 8.073477 34 H 2.436187 4.184682 3.169493 7.100534 3.779846 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738689 2.728249 4.582034 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777509 4.032290 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761658 6.903005 42 H 7.638113 10.050431 9.625273 13.927485 10.614803 43 H 6.513100 8.771914 8.660999 13.621289 9.867021 44 H 3.381927 5.137865 5.005712 9.878819 6.125893 45 H 2.550381 3.917349 3.530029 8.124266 4.475605 46 H 2.764064 4.794658 4.184803 8.566130 5.079883 47 H 2.689893 4.481078 4.392496 9.426416 5.577320 48 H 3.434239 5.704171 5.400074 10.234687 6.522224 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033771 9.075256 9.029448 7.920558 6.709406 27 C 8.700371 9.608570 9.363336 8.141110 7.055685 28 C 10.083183 10.991811 10.722638 9.478815 8.417625 29 C 10.843157 11.851448 11.708760 10.519759 9.377262 30 C 10.324443 11.432517 11.452549 10.358162 9.126904 31 C 8.970360 10.102090 10.183127 9.140831 7.877981 32 H 7.901988 8.349402 8.074894 7.306869 6.800029 33 H 9.095422 10.057622 10.110035 9.201428 8.145125 34 H 5.110573 6.003479 5.847816 4.729491 3.537609 35 H 6.800731 8.070151 8.398354 7.541225 6.166402 36 H 2.928708 4.249049 5.271933 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253185 9.046734 8.670195 7.395974 6.411856 42 H 11.920646 12.917984 12.746563 11.537080 10.416435 43 H 11.053942 12.214233 12.317441 11.269093 10.005227 44 H 7.092565 8.250080 8.560368 7.781443 6.545144 45 H 5.418967 6.519372 6.815956 6.094618 4.903526 46 H 6.435293 7.421501 7.300189 6.144110 4.914721 47 H 6.773067 7.928173 8.083027 7.119452 5.808727 48 H 7.826872 8.928791 8.928323 7.816195 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632354 5.619136 6.445081 7.211820 7.222882 33 H 3.133955 3.638453 4.047247 4.051566 3.593594 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207200 37 H 8.337184 9.144810 10.514351 11.160469 10.517360 38 H 10.054497 10.633248 12.018597 12.848766 12.383753 39 H 8.143531 8.179324 9.463124 10.596752 10.577014 40 H 5.888143 6.118070 7.457756 8.466640 8.308292 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736125 3.983709 4.921157 4.976791 4.043474 45 H 3.459559 4.486998 5.711448 6.133492 5.428806 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005067 4.724221 5.637665 5.959448 5.405798 48 H 2.663180 3.187431 3.925586 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483078 0.000000 33 H 3.099047 4.160671 0.000000 34 H 4.432176 4.992599 4.943483 0.000000 35 H 2.826885 7.117659 4.779483 3.483024 0.000000 36 H 7.847484 8.722834 8.547662 5.226740 5.203740 37 H 9.140218 8.363594 9.278206 5.640294 6.814236 38 H 11.037446 9.107732 10.902330 7.027931 8.939599 39 H 9.436738 7.355981 9.471095 5.015987 8.079454 40 H 7.118481 6.432093 7.550305 2.749107 5.623591 41 H 3.368667 5.273169 4.193618 3.168537 4.519165 42 H 3.389583 7.994752 4.818586 6.929467 6.058258 43 H 2.135477 8.013871 4.107966 6.553552 4.569801 44 H 2.800643 5.152355 2.688981 3.638212 2.564082 45 H 4.101925 4.590909 3.792124 2.551069 3.022427 46 H 4.247332 7.394409 6.229634 2.649472 3.061933 47 H 4.426931 8.580166 6.823556 3.884175 2.514479 48 H 3.065671 7.872797 5.720526 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306860 0.000000 38 H 4.709209 2.457822 0.000000 39 H 6.300251 4.958166 4.303582 0.000000 40 H 4.761546 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808571 10.093138 7.332186 5.429190 42 H 11.086560 12.243682 13.920549 11.572747 9.485727 43 H 9.717748 11.163457 13.134132 11.540354 9.228544 44 H 6.028963 7.106451 9.059746 8.294964 6.099186 45 H 4.822906 5.523253 7.340165 6.664976 4.587918 46 H 5.806159 6.871094 8.446843 6.371397 4.035797 47 H 5.371784 6.958767 8.857349 7.538852 5.152527 48 H 6.700824 8.106802 9.918429 8.081797 5.696712 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976517 4.522262 0.000000 45 H 4.562974 7.192361 6.079096 1.773114 0.000000 46 H 3.491173 6.396891 6.059441 4.762528 4.399948 47 H 4.892508 6.874092 5.986094 4.910842 4.820451 48 H 3.549987 5.132954 4.547082 4.414827 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918517713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000024 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 769. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3078 1697. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 769. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2858 2397. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 0.000000010 -0.000000361 -0.000000336 2 9 0.000000114 0.000000436 0.000000190 3 9 0.000000367 0.000001067 0.000000327 4 8 0.000000112 0.000000299 -0.000000090 5 7 -0.000000082 0.000000125 0.000000583 6 7 -0.000000078 -0.000000130 0.000000596 7 7 -0.000000057 0.000000167 0.000000896 8 7 0.000000036 -0.000000252 -0.000000274 9 7 -0.000000356 -0.000001107 -0.000000506 10 6 -0.000000157 0.000000170 0.000000795 11 6 0.000000105 0.000000266 0.000000716 12 6 -0.000000042 0.000000070 0.000000326 13 6 0.000000112 0.000000198 0.000000101 14 6 0.000000069 0.000000047 -0.000000176 15 6 0.000000175 0.000000327 -0.000000397 16 6 -0.000000182 0.000000047 -0.000000281 17 6 -0.000000171 -0.000000499 -0.000000420 18 6 -0.000000175 -0.000000470 -0.000000274 19 6 -0.000000475 -0.000000888 -0.000000622 20 6 -0.000000183 -0.000000598 -0.000000438 21 6 -0.000000268 -0.000000865 -0.000000367 22 6 -0.000000272 -0.000001025 -0.000000498 23 6 -0.000000231 -0.000000887 -0.000000446 24 6 -0.000000171 -0.000000594 -0.000000299 25 6 -0.000000104 -0.000000472 -0.000000365 26 6 0.000000214 0.000000467 0.000000189 27 6 0.000000275 0.000000651 0.000000184 28 6 0.000000349 0.000000908 0.000000259 29 6 0.000000358 0.000000973 0.000000385 30 6 0.000000271 0.000000826 0.000000349 31 6 0.000000147 0.000000637 0.000000193 32 1 -0.000000167 -0.000000022 0.000000875 33 1 0.000000039 0.000000356 0.000000790 34 1 -0.000000032 -0.000000014 0.000000066 35 1 0.000000113 0.000000162 -0.000000087 36 1 -0.000000232 -0.000000728 -0.000000526 37 1 -0.000000351 -0.000000975 -0.000000422 38 1 -0.000000435 -0.000001194 -0.000000517 39 1 -0.000000158 -0.000000463 -0.000000430 40 1 -0.000000033 -0.000000254 -0.000000401 41 1 0.000000232 0.000000593 0.000000170 42 1 0.000000423 0.000001172 0.000000437 43 1 0.000000314 0.000000865 0.000000388 44 1 -0.000000024 0.000000064 0.000000405 45 1 -0.000000084 -0.000000159 0.000000277 46 1 0.000000219 0.000000298 -0.000000430 47 1 0.000000201 0.000000260 -0.000000567 48 1 0.000000262 0.000000505 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001194 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000040 Search for a local minimum. Step number 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= -4.09D-11 DEPred=-7.26D-12 R= 5.64D+00 Trust test= 5.64D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.75125539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 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D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 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 0.000015 0.000004 NO Predicted change in Energy=-7.893788D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974696 6.690765 2 9 0 -2.005713 10.809889 2.800682 3 9 0 2.376881 9.376339 -0.045205 4 8 0 1.082203 8.429159 4.468247 5 7 0 1.113726 11.197466 5.094415 6 7 0 2.110728 10.925708 5.960575 7 7 0 2.709678 12.600564 4.564299 8 7 0 -0.487485 7.381431 6.489834 9 7 0 3.762025 4.214160 11.976205 10 6 0 3.041272 11.791815 5.602526 11 6 0 1.488466 12.192834 4.270735 12 6 0 -0.111224 10.433397 5.111895 13 6 0 -0.056027 9.193830 4.178894 14 6 0 -1.351087 8.339122 4.375557 15 6 0 -1.359639 7.114141 3.454094 16 6 0 -1.472872 7.892057 5.805475 17 6 0 -2.183145 7.278346 8.048184 18 6 0 -0.863339 7.033942 7.768631 19 6 0 2.979137 4.695366 11.264639 20 6 0 0.124099 6.441115 8.680368 21 6 0 -0.114196 6.366079 10.060063 22 6 0 0.815948 5.792519 10.910346 23 6 0 2.015209 5.286088 10.390443 24 6 0 2.268741 5.363332 9.014991 25 6 0 1.329049 5.936224 8.173050 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297354 1.971190 28 6 0 1.290967 9.730388 0.659123 29 6 0 0.322972 10.513899 0.051131 30 6 0 -0.795761 10.871922 0.795766 31 6 0 -0.904815 10.438425 2.106541 32 1 0 3.992242 11.844990 6.115378 33 1 0 0.847754 12.585376 3.493317 34 1 0 0.913497 7.994717 5.326204 35 1 0 -2.211900 8.970717 4.138449 36 1 0 -2.733201 7.070681 8.954778 37 1 0 -1.027608 6.774961 10.479589 38 1 0 0.624854 5.741222 11.976798 39 1 0 3.197456 4.972070 8.613624 40 1 0 1.520229 5.990353 7.107178 41 1 0 1.956271 8.687225 2.415418 42 1 0 0.444782 10.833866 -0.977528 43 1 0 -1.585663 11.482750 0.372733 44 1 0 -0.939444 11.086314 4.830998 45 1 0 -0.257527 10.108594 6.143625 46 1 0 -0.475116 6.499511 3.636292 47 1 0 -2.250845 6.507581 3.634414 48 1 0 -1.360420 7.421572 2.405476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638189 4.240740 4.790052 0.000000 5 N 5.436663 3.891315 5.597121 2.838416 0.000000 6 N 5.915077 5.190706 6.208122 3.085071 1.348369 7 N 7.622598 5.343386 5.635061 4.478674 2.190152 8 N 2.553890 5.260150 7.408845 2.765585 4.367287 9 N 9.343900 12.687027 13.156026 9.017599 10.155741 10 C 7.197945 5.855474 6.178414 4.053640 2.080111 11 C 6.593033 4.035205 5.229652 3.790688 1.345227 12 C 4.083233 3.012066 5.822690 2.419818 1.443817 13 C 4.030935 2.883121 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875092 2.436718 3.842160 15 C 3.713294 3.808268 5.596804 2.953027 5.047943 16 C 1.735557 4.222138 7.159201 2.933438 4.256974 17 C 1.713547 6.327681 9.523569 4.980242 5.912158 18 C 2.541054 6.343761 8.777351 4.077290 5.328710 19 C 8.184604 11.570423 12.255072 7.983138 9.155803 20 C 3.980310 7.628432 9.477668 4.755232 6.038318 21 C 4.696554 8.719168 10.834370 6.079150 7.036175 22 C 6.070422 9.944970 11.632042 6.965874 7.945262 23 C 6.760363 10.211986 11.214442 6.769180 7.987802 24 C 6.292556 9.303418 9.909746 5.610708 7.123349 25 C 4.977692 7.983457 8.970623 4.472272 6.099593 26 C 5.258510 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645483 3.656409 28 C 7.587000 4.076727 1.341878 4.030659 4.674992 29 C 7.831497 3.615303 2.349865 4.943025 5.150463 30 C 6.916898 2.342546 3.606890 4.793846 4.714924 31 C 5.596671 1.353438 4.065411 3.682804 3.684839 32 H 7.980653 6.930665 6.830550 4.780092 3.122100 33 H 6.782826 3.431381 5.015704 4.275465 2.135545 34 H 4.110054 4.777577 5.736062 0.976366 3.217362 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237666 10.603240 6.044148 6.836052 37 H 4.420603 8.729429 11.363494 6.582089 7.289990 38 H 6.768007 10.807977 12.681177 7.988273 8.796408 39 H 7.118213 9.743890 9.749167 5.797405 7.448646 40 H 4.920741 7.362479 7.959607 3.619889 5.597364 41 H 6.556613 4.511258 2.589683 2.246042 3.766725 42 H 8.865274 4.503374 2.593572 5.987103 6.119492 43 H 7.356769 2.554236 4.507039 5.763261 5.446317 44 H 4.151768 2.309876 6.139983 3.358440 2.072981 45 H 3.489194 3.837087 6.765938 2.724384 2.041279 46 H 4.206827 4.649766 5.473888 2.615517 5.169267 47 H 3.464305 4.389197 6.571546 3.936616 5.953736 48 H 4.608591 3.471783 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416298 0.000000 9 N 9.162940 11.241688 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927947 0.000000 11 C 2.201903 1.320524 5.654943 11.322658 2.084632 12 C 2.428929 3.599160 3.369687 10.039907 3.467600 13 C 3.296759 4.404940 2.968399 10.008631 4.285968 14 C 4.602920 5.889424 2.476519 10.046346 5.720084 15 C 5.731835 6.920457 3.169828 10.357012 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968819 17 C 6.008220 8.025159 2.305286 7.756522 7.324424 18 C 5.221110 7.349930 1.377439 6.859216 6.524980 19 C 8.228268 10.366258 6.483145 1.162239 9.078710 20 C 5.608524 7.846403 2.461030 5.390397 6.827371 21 C 6.522753 8.777613 3.730526 4.829849 7.698392 22 C 7.247505 9.497789 4.874886 3.508082 8.313638 23 C 7.172041 9.376982 5.086128 2.591339 8.142570 24 C 6.347791 8.507679 4.248050 3.509883 7.318956 25 C 5.513712 7.703418 2.867340 4.832066 6.620216 26 C 4.032520 4.368327 4.425232 11.345275 4.659875 27 C 4.408334 4.469455 5.183497 11.515521 4.782690 28 C 5.496016 5.049857 6.532816 12.830091 5.634739 29 C 6.187664 5.515363 7.205976 13.918376 6.311910 30 C 5.926704 5.429378 6.685878 13.787727 6.218840 31 C 4.917776 4.876471 5.360282 12.567065 5.442901 32 H 2.099795 2.149816 6.334946 9.624545 1.081753 33 H 3.230629 2.148021 6.151668 12.269052 3.144841 34 H 3.229008 5.002058 1.921693 8.162673 4.361391 35 H 5.082051 6.130176 3.320910 10.942716 6.139864 36 H 6.876783 8.915203 3.348994 7.712114 8.177484 37 H 6.891977 9.104702 4.071570 5.633662 8.093847 38 H 8.079707 10.312235 5.833898 3.489092 9.114829 39 H 6.607984 8.650369 4.888179 3.492866 7.456543 40 H 5.101089 7.181637 2.519350 5.646940 6.183406 41 H 4.195569 4.527640 4.927261 10.708767 4.579668 42 H 7.135901 6.242021 8.279488 14.920583 7.138385 43 H 6.722915 6.104809 7.446190 14.699345 6.989620 44 H 3.256576 3.959820 4.084380 10.971977 4.115712 45 H 2.511935 4.184315 2.758652 9.215213 3.742740 46 H 5.628507 6.944562 2.986743 9.629659 6.651281 47 H 6.629796 7.911758 3.467921 10.535647 7.733247 48 H 6.080014 6.931679 4.176794 11.319266 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788020 2.542724 1.564091 0.000000 15 C 5.879772 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204307 4.782155 4.813015 3.912256 4.670202 18 C 6.661864 4.379523 4.266507 3.668016 4.343728 19 C 10.360928 8.962789 8.925031 8.915561 9.256352 20 C 7.374864 5.359822 5.279503 4.930517 5.474338 21 C 8.368747 6.405268 6.525926 6.142996 6.763841 22 C 9.246662 7.484614 7.592214 7.340619 7.878805 23 C 9.242912 7.673303 7.625209 7.538688 7.927441 24 C 8.352179 6.826709 6.592807 6.594151 6.866881 25 C 7.375544 5.627578 5.337014 5.232399 5.557435 26 C 3.298164 2.514032 1.523567 2.534569 2.995633 27 C 3.710391 3.580682 2.532167 3.620004 3.662516 28 C 4.375658 4.720968 3.806714 4.767385 4.656429 29 C 4.688524 5.079994 4.350247 5.121796 5.096047 30 C 4.363245 4.392023 3.848214 4.420223 4.637411 31 C 3.672802 3.108369 2.562050 3.123246 3.615747 32 H 3.129313 4.453988 5.212208 6.623387 7.622729 33 H 1.081193 2.858399 3.576230 4.862502 5.899876 34 H 4.366782 2.653892 1.922022 2.480057 3.073655 35 H 4.908385 2.738590 2.167764 1.093678 2.154428 36 H 8.123988 5.740242 5.872316 4.948580 5.669751 37 H 8.615906 6.560187 6.818626 6.309551 7.041510 38 H 10.087246 8.347767 8.555198 8.272381 8.857743 39 H 8.597719 7.282553 6.933632 7.070183 7.209462 40 H 6.820351 5.136481 4.617543 4.606834 4.785558 41 H 3.993787 3.820293 2.723204 3.860303 3.814276 42 H 5.520900 6.127854 5.434079 6.172878 6.060657 43 H 5.014868 5.072945 4.697425 5.095099 5.350759 44 H 2.726358 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176595 2.730012 4.173125 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719759 3.026622 2.501583 3.716314 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941790 3.762217 2.451888 2.423444 25 C 4.157096 3.761967 2.484976 3.717585 1.401496 26 C 3.860786 6.241047 5.752083 10.290043 6.760422 27 C 4.869611 7.232942 6.550393 10.525407 7.367876 28 C 6.123987 8.525268 7.902972 11.860790 8.747643 29 C 6.573552 8.983445 8.548523 12.909427 9.544152 30 C 5.868157 8.211954 7.959617 12.727804 9.090937 31 C 4.526455 6.850061 6.606927 11.486451 7.762238 32 H 6.751977 7.919937 7.032504 8.868957 7.123452 33 H 5.723516 7.622187 7.212806 11.277788 8.073482 34 H 2.436185 4.184681 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699544 36 H 3.490157 1.080555 2.214651 6.603665 2.938676 37 H 4.826334 2.738685 2.728250 4.582033 2.162193 38 H 6.863801 5.067704 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777507 4.032294 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761655 6.903003 42 H 7.638114 10.050433 9.625274 13.927483 10.614803 43 H 6.513102 8.771918 8.661002 13.621292 9.867024 44 H 3.381927 5.137868 5.005716 9.878827 6.125899 45 H 2.550381 3.917353 3.530034 8.124273 4.475612 46 H 2.764064 4.794656 4.184800 8.566123 5.079878 47 H 2.689893 4.481074 4.392491 9.426407 5.577313 48 H 3.434239 5.704169 5.400072 10.234682 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033782 9.075265 9.029449 7.920551 6.709398 27 C 8.700379 9.608577 9.363335 8.141100 7.055675 28 C 10.083191 10.991817 10.722636 9.478806 8.417615 29 C 10.843166 11.851456 11.708760 10.519750 9.377253 30 C 10.324454 11.432527 11.452551 10.358156 9.126897 31 C 8.970373 10.102101 10.183130 9.140826 7.877975 32 H 7.902016 8.349430 8.074902 7.306854 6.800010 33 H 9.095447 10.057646 10.110040 9.201414 8.145108 34 H 5.110581 6.003486 5.847817 4.729485 3.537600 35 H 6.800736 8.070155 8.398355 7.541222 6.166399 36 H 2.928704 4.249048 5.271936 5.285650 4.289518 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253190 9.046738 8.670192 7.395963 6.411844 42 H 11.920654 12.917992 12.746563 11.537071 10.416425 43 H 11.053954 12.214245 12.317444 11.269088 10.005222 44 H 7.092585 8.250099 8.560375 7.781437 6.545135 45 H 5.418990 6.519393 6.815964 6.094612 4.903516 46 H 6.435285 7.421492 7.300183 6.144107 4.914720 47 H 6.773054 7.928160 8.083019 7.119450 5.808727 48 H 7.826867 8.928786 8.928318 7.816192 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632359 5.619141 6.445087 7.211827 7.222888 33 H 3.133942 3.638434 4.047228 4.051550 3.593584 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023516 9.207203 37 H 8.337202 9.144826 10.514366 11.160486 10.517379 38 H 10.054512 10.633259 12.018608 12.848779 12.383768 39 H 8.143517 8.179307 9.463107 10.596737 10.577001 40 H 5.888125 6.118050 7.457737 8.466622 8.308276 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736128 3.983711 4.921160 4.976795 4.043478 45 H 3.459559 4.486998 5.711448 6.133493 5.428808 46 H 3.321163 3.652278 4.735098 5.441106 5.223923 47 H 4.005068 4.724222 5.637666 5.959449 5.405800 48 H 2.663181 3.187433 3.925587 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483083 0.000000 33 H 3.099039 4.160671 0.000000 34 H 4.432177 4.992602 4.943475 0.000000 35 H 2.826887 7.117660 4.779481 3.483022 0.000000 36 H 7.847486 8.722833 8.547670 5.226739 5.203740 37 H 9.140239 8.363638 9.278249 5.640308 6.814246 38 H 11.037462 9.107774 10.902366 7.027942 8.939604 39 H 9.436726 7.355947 9.471066 5.015975 8.079449 40 H 7.118465 6.432052 7.550268 2.749085 5.623585 41 H 3.368667 5.273174 4.193597 3.168536 4.519165 42 H 3.389583 7.994759 4.818571 6.929466 6.058259 43 H 2.135477 8.013877 4.107962 6.553553 4.569804 44 H 2.800647 5.152354 2.688988 3.638212 2.564083 45 H 4.101928 4.590906 3.792127 2.551068 3.022427 46 H 4.247331 7.394410 6.229621 2.649469 3.061933 47 H 4.426932 8.580167 6.823549 3.884172 2.514480 48 H 3.065671 7.872801 5.720516 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306848 0.000000 38 H 4.709204 2.457821 0.000000 39 H 6.300258 4.958166 4.303582 0.000000 40 H 4.761554 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808583 10.093146 7.332168 5.429168 42 H 11.086561 12.243699 13.920561 11.572730 9.485710 43 H 9.717752 11.163478 13.134149 11.540342 9.228529 44 H 6.028966 7.106483 9.059773 8.294949 6.099164 45 H 4.822910 5.523289 7.340194 6.664960 4.587893 46 H 5.806158 6.871086 8.446832 6.371397 4.035802 47 H 5.371780 6.958751 8.857332 7.538853 5.152535 48 H 6.700822 8.106798 9.918423 8.081795 5.696713 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976520 4.522266 0.000000 45 H 4.562973 7.192363 6.079099 1.773114 0.000000 46 H 3.491171 6.396889 6.059439 4.762528 4.399947 47 H 4.892507 6.874094 5.986096 4.910843 4.820451 48 H 3.549989 5.132954 4.547081 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917155149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000024 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3517 3347. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2761. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2686 19. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000158 -0.000000270 -0.000000373 2 9 0.000000188 0.000000390 0.000000275 3 9 0.000000424 0.000001054 0.000000294 4 8 0.000000055 0.000000108 0.000000167 5 7 -0.000000011 0.000000060 0.000000501 6 7 -0.000000140 0.000000051 0.000000567 7 7 -0.000000048 0.000000289 0.000000943 8 7 -0.000000111 -0.000000188 -0.000000229 9 7 -0.000000374 -0.000001085 -0.000000524 10 6 -0.000000043 -0.000000068 0.000000808 11 6 -0.000000120 0.000000231 0.000000792 12 6 -0.000000013 0.000000031 0.000000294 13 6 0.000000057 0.000000240 0.000000087 14 6 0.000000100 0.000000257 -0.000000151 15 6 0.000000206 0.000000312 -0.000000381 16 6 0.000000118 -0.000000258 -0.000000241 17 6 -0.000000144 -0.000000587 -0.000000420 18 6 -0.000000081 -0.000000442 -0.000000444 19 6 -0.000000268 -0.000001033 -0.000000435 20 6 -0.000000202 -0.000000581 -0.000000367 21 6 -0.000000302 -0.000000844 -0.000000470 22 6 -0.000000374 -0.000000951 -0.000000437 23 6 -0.000000308 -0.000000831 -0.000000469 24 6 -0.000000195 -0.000000593 -0.000000513 25 6 -0.000000144 -0.000000469 -0.000000407 26 6 0.000000134 0.000000516 0.000000171 27 6 0.000000224 0.000000663 0.000000223 28 6 0.000000324 0.000000889 0.000000331 29 6 0.000000351 0.000001001 0.000000331 30 6 0.000000299 0.000000810 0.000000343 31 6 0.000000212 0.000000533 0.000000333 32 1 -0.000000122 -0.000000008 0.000000893 33 1 0.000000036 0.000000386 0.000000769 34 1 0.000000077 0.000000093 -0.000000167 35 1 0.000000067 0.000000177 -0.000000139 36 1 -0.000000221 -0.000000718 -0.000000473 37 1 -0.000000323 -0.000000937 -0.000000423 38 1 -0.000000410 -0.000001171 -0.000000466 39 1 -0.000000132 -0.000000507 -0.000000426 40 1 -0.000000069 -0.000000268 -0.000000351 41 1 0.000000222 0.000000609 0.000000137 42 1 0.000000428 0.000001179 0.000000418 43 1 0.000000297 0.000000877 0.000000397 44 1 -0.000000030 0.000000095 0.000000334 45 1 -0.000000111 -0.000000130 0.000000219 46 1 0.000000182 0.000000316 -0.000000429 47 1 0.000000190 0.000000259 -0.000000560 48 1 0.000000266 0.000000513 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001179 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000031 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= 4.64D-11 DEPred=-7.89D-12 R=-5.88D+00 Trust test=-5.88D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.33606523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.194052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974689 6.690760 2 9 0 -2.005712 10.809889 2.800687 3 9 0 2.376880 9.376345 -0.045207 4 8 0 1.082203 8.429155 4.468245 5 7 0 1.113726 11.197463 5.094418 6 7 0 2.110730 10.925700 5.960574 7 7 0 2.709674 12.600566 4.564308 8 7 0 -0.487484 7.381427 6.489831 9 7 0 3.762026 4.214169 11.976209 10 6 0 3.041272 11.791811 5.602528 11 6 0 1.488462 12.192837 4.270743 12 6 0 -0.111223 10.433393 5.111895 13 6 0 -0.056026 9.193827 4.178893 14 6 0 -1.351086 8.339119 4.375554 15 6 0 -1.359638 7.114140 3.454089 16 6 0 -1.472871 7.892051 5.805472 17 6 0 -2.183146 7.278340 8.048180 18 6 0 -0.863339 7.033938 7.768628 19 6 0 2.979137 4.695373 11.264642 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114190 6.366095 10.060063 22 6 0 0.815954 5.792538 10.910349 23 6 0 2.015209 5.286093 10.390445 24 6 0 2.268735 5.363319 9.014990 25 6 0 1.329043 5.936209 8.173048 26 6 0 0.063084 9.648903 2.729764 27 6 0 1.179771 9.297355 1.971189 28 6 0 1.290967 9.730392 0.659122 29 6 0 0.322971 10.513904 0.051133 30 6 0 -0.795761 10.871926 0.795769 31 6 0 -0.904814 10.438426 2.106544 32 1 0 3.992244 11.844984 6.115378 33 1 0 0.847748 12.585384 3.493330 34 1 0 0.913499 7.994714 5.326201 35 1 0 -2.211899 8.970714 4.138447 36 1 0 -2.733202 7.070674 8.954774 37 1 0 -1.027597 6.774990 10.479589 38 1 0 0.624866 5.741255 11.976802 39 1 0 3.197445 4.972046 8.613624 40 1 0 1.520218 5.990327 7.107175 41 1 0 1.956272 8.687225 2.415415 42 1 0 0.444781 10.833874 -0.977526 43 1 0 -1.585664 11.482756 0.372738 44 1 0 -0.939444 11.086310 4.830999 45 1 0 -0.257529 10.108589 6.143625 46 1 0 -0.475116 6.499509 3.636287 47 1 0 -2.250845 6.507580 3.634407 48 1 0 -1.360418 7.421573 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436663 3.891312 5.597122 2.838417 0.000000 6 N 5.915079 5.190702 6.208119 3.085069 1.348369 7 N 7.622598 5.343384 5.635067 4.478678 2.190152 8 N 2.553890 5.260147 7.408846 2.765585 4.367285 9 N 9.343900 12.687022 13.156030 9.017598 10.155734 10 C 7.197946 5.855470 6.178414 4.053640 2.080111 11 C 6.593033 4.035203 5.229660 3.790693 1.345227 12 C 4.083233 3.012063 5.822690 2.419819 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875091 2.436718 3.842160 15 C 3.713294 3.808268 5.596804 2.953027 5.047944 16 C 1.735557 4.222136 7.159201 2.933439 4.256974 17 C 1.713547 6.327677 9.523569 4.980242 5.912156 18 C 2.541054 6.343757 8.777351 4.077289 5.328707 19 C 8.184603 11.570418 12.255076 7.983138 9.155796 20 C 3.980310 7.628428 9.477669 4.755232 6.038314 21 C 4.696554 8.719157 10.834367 6.079145 7.036158 22 C 6.070422 9.944960 11.632040 6.965869 7.945246 23 C 6.760362 10.211981 11.214446 6.769179 7.987795 24 C 6.292555 9.303418 9.909755 5.610713 7.123353 25 C 4.977691 7.983458 8.970630 4.472278 6.099599 26 C 5.258510 2.373359 3.623314 2.355569 3.015538 27 C 6.417900 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341879 4.030660 4.674993 29 C 7.831496 3.615303 2.349865 4.943025 5.150463 30 C 6.916895 2.342547 3.606890 4.793846 4.714922 31 C 5.596669 1.353438 4.065411 3.682803 3.684838 32 H 7.980654 6.930662 6.830548 4.780091 3.122100 33 H 6.782824 3.431380 5.015718 4.275473 2.135545 34 H 4.110056 4.777576 5.736063 0.976365 3.217362 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237662 10.603240 6.044148 6.836050 37 H 4.420603 8.729413 11.363487 6.582080 7.289965 38 H 6.768008 10.807964 12.681172 7.988266 8.796386 39 H 7.118212 9.743895 9.749180 5.797414 7.448658 40 H 4.920740 7.362486 7.959620 3.619902 5.597383 41 H 6.556614 4.511258 2.589683 2.246043 3.766727 42 H 8.865273 4.503374 2.593573 5.987103 6.119492 43 H 7.356766 2.554236 4.507039 5.763260 5.446316 44 H 4.151769 2.309871 6.139981 3.358440 2.072981 45 H 3.489194 3.837083 6.765939 2.724386 2.041279 46 H 4.206826 4.649766 5.473889 2.615517 5.169268 47 H 3.464304 4.389196 6.571545 3.936616 5.953736 48 H 4.608591 3.471784 4.877945 3.352112 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416298 0.000000 9 N 9.162931 11.241681 7.628251 0.000000 10 C 1.320702 1.357182 5.717597 9.927938 0.000000 11 C 2.201903 1.320524 5.654943 11.322651 2.084633 12 C 2.428929 3.599160 3.369685 10.039901 3.467600 13 C 3.296757 4.404942 2.968398 10.008629 4.285967 14 C 4.602918 5.889425 2.476519 10.046346 5.720083 15 C 5.731833 6.920460 3.169830 10.357017 6.772327 16 C 4.697796 6.419057 1.303868 8.888699 5.968820 17 C 6.008220 8.025157 2.305287 7.756522 7.324423 18 C 5.221107 7.349928 1.377438 6.859215 6.524977 19 C 8.228259 10.366251 6.483145 1.162239 9.078702 20 C 5.608518 7.846399 2.461030 5.390397 6.827366 21 C 6.522736 8.777594 3.730524 4.829850 7.698373 22 C 7.247487 9.497771 4.874885 3.508082 8.313620 23 C 7.172033 9.376976 5.086127 2.591339 8.142562 24 C 6.347795 8.507687 4.248051 3.509883 7.318962 25 C 5.513719 7.703428 2.867341 4.832066 6.620224 26 C 4.032517 4.368329 4.425232 11.345274 4.659874 27 C 4.408331 4.469460 5.183497 11.515522 4.782690 28 C 5.496013 5.049862 6.532816 12.830094 5.634738 29 C 6.187661 5.515366 7.205976 13.918377 6.311909 30 C 5.926701 5.429379 6.685877 13.787726 6.218838 31 C 4.917772 4.876472 5.360281 12.567062 5.442899 32 H 2.099795 2.149816 6.334944 9.624535 1.081753 33 H 3.230629 2.148021 6.151669 12.269046 3.144841 34 H 3.229005 5.002060 1.921694 8.162673 4.361390 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876782 8.915200 3.348994 7.712112 8.177483 37 H 6.891951 9.104674 4.071567 5.633663 8.093819 38 H 8.079683 10.312209 5.833896 3.489092 9.114802 39 H 6.607997 8.650387 4.888181 3.492866 7.456559 40 H 5.101109 7.181660 2.519354 5.646940 6.183428 41 H 4.195566 4.527647 4.927263 10.708770 4.579668 42 H 7.135898 6.242024 8.279488 14.920585 7.138383 43 H 6.722912 6.104808 7.446188 14.699342 6.989617 44 H 3.256577 3.959818 4.084378 10.971972 4.115712 45 H 2.511937 4.184314 2.758650 9.215207 3.742741 46 H 5.628506 6.944567 2.986744 9.629665 6.651281 47 H 6.629795 7.911760 3.467924 10.535654 7.733246 48 H 6.080011 6.931681 4.176795 11.319271 6.978182 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374602 1.552438 0.000000 14 C 4.788022 2.542723 1.564091 0.000000 15 C 5.879776 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965393 2.519490 1.503118 2.479308 17 C 7.204304 4.782153 4.813014 3.912256 4.670203 18 C 6.661861 4.379520 4.266506 3.668016 4.343730 19 C 10.360922 8.962784 8.925029 8.915562 9.256357 20 C 7.374860 5.359818 5.279501 4.930517 5.474341 21 C 8.368729 6.405255 6.525919 6.142994 6.763846 22 C 9.246645 7.484601 7.592208 7.340618 7.878810 23 C 9.242907 7.673298 7.625207 7.538688 7.927445 24 C 8.352186 6.826712 6.592810 6.594153 6.866883 25 C 7.375553 5.627583 5.337019 5.232401 5.557437 26 C 3.298168 2.514032 1.523566 2.534569 2.995632 27 C 3.710399 3.580682 2.532167 3.620003 3.662515 28 C 4.375665 4.720968 3.806714 4.767384 4.656428 29 C 4.688528 5.079993 4.350247 5.121795 5.096046 30 C 4.363247 4.392021 3.848213 4.420222 4.637411 31 C 3.672803 3.108367 2.562049 3.123245 3.615746 32 H 3.129314 4.453988 5.212207 6.623386 7.622728 33 H 1.081194 2.858399 3.576235 4.862505 5.899882 34 H 4.366785 2.653892 1.922023 2.480058 3.073657 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123985 5.740241 5.872315 4.948580 5.669753 37 H 8.615879 6.560167 6.818614 6.309547 7.041514 38 H 10.087222 8.347750 8.555189 8.272379 8.857749 39 H 8.597735 7.282561 6.933639 7.070187 7.209464 40 H 6.820373 5.136495 4.617553 4.606838 4.785558 41 H 3.993795 3.820294 2.723205 3.860303 3.814276 42 H 5.520904 6.127853 5.434079 6.172877 6.060657 43 H 5.014869 5.072943 4.697424 5.095097 5.350758 44 H 2.726355 1.091399 2.187957 2.814949 4.224994 45 H 3.301554 1.091499 2.176595 2.730012 4.173125 46 H 6.055754 4.217260 2.780181 2.167488 1.092404 47 H 6.834434 4.708818 3.511356 2.171037 1.093014 48 H 5.861767 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290042 6.760421 27 C 4.869611 7.232942 6.550393 10.525409 7.367877 28 C 6.123986 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983443 8.548522 12.909427 9.544152 30 C 5.868156 8.211952 7.959615 12.727802 9.090935 31 C 4.526454 6.850059 6.606924 11.486448 7.762235 32 H 6.751978 7.919936 7.032501 8.868948 7.123448 33 H 5.723517 7.622184 7.212804 11.277783 8.073478 34 H 2.436186 4.184682 3.169493 7.100534 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938675 37 H 4.826331 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631995 2.674342 3.407062 40 H 3.777508 4.032291 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761657 6.903005 42 H 7.638113 10.050432 9.625273 13.927485 10.614803 43 H 6.513100 8.771915 8.660999 13.621290 9.867021 44 H 3.381927 5.137867 5.005714 9.878821 6.125895 45 H 2.550381 3.917351 3.530030 8.124268 4.475607 46 H 2.764064 4.794657 4.184802 8.566129 5.079882 47 H 2.689893 4.481076 4.392494 9.426414 5.577319 48 H 3.434239 5.704170 5.400074 10.234686 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033775 9.075259 9.029448 7.920555 6.709403 27 C 8.700374 9.608573 9.363336 8.141106 7.055681 28 C 10.083186 10.991814 10.722638 9.478812 8.417622 29 C 10.843160 11.851451 11.708760 10.519756 9.377259 30 C 10.324447 11.432520 11.452549 10.358160 9.126902 31 C 8.970364 10.102094 10.183128 9.140829 7.877978 32 H 7.901997 8.349410 8.074894 7.306860 6.800019 33 H 9.095431 10.057630 10.110035 9.201421 8.145117 34 H 5.110576 6.003482 5.847816 4.729489 3.537605 35 H 6.800733 8.070152 8.398355 7.541224 6.166401 36 H 2.928706 4.249049 5.271934 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253188 9.046736 8.670195 7.395970 6.411852 42 H 11.920649 12.917987 12.746563 11.537077 10.416431 43 H 11.053946 12.214237 12.317441 11.269091 10.005225 44 H 7.092572 8.250087 8.560370 7.781440 6.545140 45 H 5.418975 6.519380 6.815958 6.094615 4.903521 46 H 6.435291 7.421498 7.300188 6.144110 4.914722 47 H 6.773062 7.928169 8.083025 7.119453 5.808728 48 H 7.826870 8.928790 8.928322 7.816195 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632357 5.619139 6.445085 7.211824 7.222885 33 H 3.133951 3.638446 4.047240 4.051560 3.593591 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295014 8.309026 9.596138 10.023515 9.207201 37 H 8.337190 9.144816 10.514357 11.160476 10.517367 38 H 10.054503 10.633253 12.018601 12.848771 12.383758 39 H 8.143526 8.179318 9.463118 10.596747 10.577009 40 H 5.888136 6.118063 7.457749 8.466634 8.308285 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983709 4.921158 4.976792 4.043474 45 H 3.459559 4.486998 5.711448 6.133492 5.428806 46 H 3.321164 3.652279 4.735099 5.441107 5.223924 47 H 4.005067 4.724221 5.637665 5.959448 5.405798 48 H 2.663180 3.187431 3.925585 4.235472 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483080 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432176 4.992600 4.943480 0.000000 35 H 2.826885 7.117659 4.779482 3.483023 0.000000 36 H 7.847484 8.722833 8.547666 5.226740 5.203740 37 H 9.140226 8.363610 9.278222 5.640300 6.814240 38 H 11.037451 9.107746 10.902343 7.027935 8.939601 39 H 9.436733 7.355964 9.471082 5.015982 8.079453 40 H 7.118474 6.432074 7.550289 2.749098 5.623589 41 H 3.368667 5.273172 4.193610 3.168537 4.519165 42 H 3.389583 7.994756 4.818581 6.929466 6.058258 43 H 2.135477 8.013874 4.107965 6.553552 4.569801 44 H 2.800644 5.152354 2.688984 3.638212 2.564082 45 H 4.101926 4.590908 3.792125 2.551069 3.022426 46 H 4.247331 7.394410 6.229629 2.649471 3.061933 47 H 4.426931 8.580166 6.823554 3.884174 2.514479 48 H 3.065671 7.872799 5.720522 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306855 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761549 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808576 10.093142 7.332179 5.429182 42 H 11.086560 12.243689 13.920554 11.572741 9.485721 43 H 9.717749 11.163464 13.134138 11.540349 9.228538 44 H 6.028965 7.106463 9.059756 8.294957 6.099176 45 H 4.822908 5.523266 7.340176 6.664968 4.587907 46 H 5.806159 6.871092 8.446840 6.371399 4.035800 47 H 5.371783 6.958762 8.857343 7.538854 5.152532 48 H 6.700823 8.106801 9.918427 8.081797 5.696713 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976517 4.522262 0.000000 45 H 4.562974 7.192362 6.079096 1.773114 0.000000 46 H 3.491172 6.396890 6.059440 4.762528 4.399948 47 H 4.892507 6.874092 5.986094 4.910842 4.820451 48 H 3.549987 5.132953 4.547081 4.414827 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918333809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2577 2529. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2970 2760. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 2 cycles NFock= 2 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 -0.000000104 -0.000000329 -0.000000357 2 9 0.000000205 0.000000399 0.000000150 3 9 0.000000393 0.000001063 0.000000306 4 8 0.000000082 0.000000245 -0.000000034 5 7 -0.000000014 0.000000131 0.000000565 6 7 -0.000000151 -0.000000092 0.000000535 7 7 -0.000000038 0.000000242 0.000000854 8 7 0.000000015 -0.000000307 -0.000000086 9 7 -0.000000331 -0.000001118 -0.000000486 10 6 -0.000000134 0.000000083 0.000000853 11 6 -0.000000018 0.000000184 0.000000773 12 6 -0.000000002 0.000000104 0.000000341 13 6 0.000000145 0.000000214 0.000000113 14 6 0.000000080 0.000000098 -0.000000220 15 6 0.000000177 0.000000308 -0.000000411 16 6 -0.000000117 0.000000014 -0.000000274 17 6 -0.000000063 -0.000000529 -0.000000437 18 6 -0.000000082 -0.000000480 -0.000000339 19 6 -0.000000380 -0.000000955 -0.000000529 20 6 -0.000000215 -0.000000581 -0.000000447 21 6 -0.000000279 -0.000000842 -0.000000515 22 6 -0.000000398 -0.000000967 -0.000000445 23 6 -0.000000249 -0.000000867 -0.000000489 24 6 -0.000000184 -0.000000565 -0.000000478 25 6 -0.000000182 -0.000000447 -0.000000323 26 6 0.000000225 0.000000479 0.000000139 27 6 0.000000256 0.000000649 0.000000220 28 6 0.000000373 0.000000873 0.000000312 29 6 0.000000350 0.000000996 0.000000337 30 6 0.000000255 0.000000825 0.000000370 31 6 0.000000053 0.000000648 0.000000312 32 1 -0.000000143 -0.000000011 0.000000881 33 1 0.000000054 0.000000364 0.000000787 34 1 -0.000000018 0.000000031 -0.000000003 35 1 0.000000094 0.000000169 -0.000000096 36 1 -0.000000239 -0.000000728 -0.000000511 37 1 -0.000000332 -0.000000978 -0.000000410 38 1 -0.000000421 -0.000001199 -0.000000477 39 1 -0.000000140 -0.000000481 -0.000000415 40 1 -0.000000034 -0.000000265 -0.000000361 41 1 0.000000223 0.000000605 0.000000157 42 1 0.000000428 0.000001178 0.000000417 43 1 0.000000308 0.000000871 0.000000383 44 1 -0.000000020 0.000000055 0.000000383 45 1 -0.000000103 -0.000000154 0.000000266 46 1 0.000000218 0.000000304 -0.000000424 47 1 0.000000193 0.000000259 -0.000000560 48 1 0.000000263 0.000000506 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001199 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000031 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= -2.50D-11 DEPred=-3.19D-12 R= 7.83D+00 Trust test= 7.83D+00 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.52111226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958422D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 -0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 -0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 -0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 -0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98995 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 -0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 0.00000 0.00000 0.00000 0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 -0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 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-0.00421 D11 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57247 -0.00000 0.00000 -0.00001 -0.00001 -1.57247 D15 2.56492 0.00000 0.00000 -0.00001 -0.00001 2.56492 D16 0.52385 -0.00000 0.00000 -0.00001 -0.00001 0.52384 D17 1.52623 -0.00000 0.00000 -0.00001 -0.00001 1.52623 D18 -0.61956 -0.00000 0.00000 -0.00001 -0.00001 -0.61957 D19 -2.66064 -0.00000 0.00000 -0.00001 -0.00001 -2.66065 D20 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 -0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D30 0.91530 -0.00000 0.00000 -0.00000 -0.00000 0.91530 D31 3.03274 -0.00000 0.00000 -0.00000 -0.00000 3.03274 D32 -1.13711 -0.00000 0.00000 -0.00000 -0.00000 -1.13711 D33 3.04566 -0.00000 0.00000 0.00000 0.00000 3.04566 D34 -1.12008 -0.00000 0.00000 -0.00000 -0.00000 -1.12008 D35 0.99325 -0.00000 0.00000 0.00000 0.00000 0.99325 D36 -1.14883 0.00000 0.00000 0.00000 0.00000 -1.14883 D37 0.96861 0.00000 0.00000 -0.00000 -0.00000 0.96861 D38 3.08195 -0.00000 0.00000 0.00000 0.00000 3.08195 D39 -1.04907 0.00000 0.00000 -0.00000 -0.00000 -1.04907 D40 1.07927 -0.00000 0.00000 -0.00000 -0.00000 1.07927 D41 -3.13973 0.00000 0.00000 -0.00000 -0.00000 -3.13973 D42 3.12177 0.00000 0.00000 0.00000 0.00000 3.12177 D43 -1.03307 -0.00000 0.00000 0.00000 0.00000 -1.03307 D44 1.03112 0.00000 0.00000 0.00000 0.00000 1.03112 D45 1.01597 -0.00000 0.00000 -0.00000 -0.00000 1.01597 D46 -3.13888 -0.00000 0.00000 0.00000 0.00000 -3.13888 D47 -1.07469 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0.00000 0.00000 0.00000 0.00000 -1.77325 D66 1.34151 -0.00000 0.00000 -0.00000 -0.00000 1.34150 D67 0.30085 0.00000 0.00000 0.00000 0.00000 0.30085 D68 -2.86757 -0.00000 0.00000 -0.00000 -0.00000 -2.86758 D69 -0.01272 -0.00000 0.00000 0.00000 0.00000 -0.01272 D70 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D71 3.10374 -0.00000 0.00000 0.00000 0.00000 3.10374 D72 -0.02226 0.00000 0.00000 0.00000 0.00000 -0.02226 D73 2.87517 0.00000 0.00000 0.00002 0.00002 2.87519 D74 -0.26814 0.00000 0.00000 0.00002 0.00002 -0.26812 D75 -0.28281 0.00000 0.00000 0.00002 0.00002 -0.28279 D76 2.85707 0.00000 0.00000 0.00002 0.00002 2.85708 D77 3.12930 -0.00000 0.00000 -0.00000 -0.00000 3.12930 D78 -0.03126 0.00000 0.00000 0.00000 0.00000 -0.03126 D79 -0.01059 -0.00000 0.00000 0.00000 0.00000 -0.01059 D80 3.11204 0.00000 0.00000 0.00000 0.00000 3.11204 D81 -3.13240 0.00000 0.00000 -0.00000 -0.00000 -3.13241 D82 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D83 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D84 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.952931D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974696 6.690765 2 9 0 -2.005713 10.809889 2.800683 3 9 0 2.376879 9.376339 -0.045207 4 8 0 1.082203 8.429159 4.468247 5 7 0 1.113727 11.197466 5.094415 6 7 0 2.110729 10.925708 5.960575 7 7 0 2.709680 12.600562 4.564299 8 7 0 -0.487484 7.381432 6.489834 9 7 0 3.762024 4.214160 11.976206 10 6 0 3.041273 11.791814 5.602526 11 6 0 1.488468 12.192833 4.270734 12 6 0 -0.111223 10.433398 5.111894 13 6 0 -0.056027 9.193830 4.178893 14 6 0 -1.351086 8.339122 4.375557 15 6 0 -1.359639 7.114141 3.454094 16 6 0 -1.472871 7.892057 5.805475 17 6 0 -2.183145 7.278345 8.048183 18 6 0 -0.863338 7.033942 7.768631 19 6 0 2.979136 4.695366 11.264640 20 6 0 0.124099 6.441116 8.680368 21 6 0 -0.114198 6.366077 10.060063 22 6 0 0.815946 5.792517 10.910347 23 6 0 2.015209 5.286088 10.390444 24 6 0 2.268742 5.363334 9.014992 25 6 0 1.329050 5.936226 8.173051 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297354 1.971189 28 6 0 1.290965 9.730388 0.659122 29 6 0 0.322970 10.513899 0.051130 30 6 0 -0.795762 10.871922 0.795766 31 6 0 -0.904815 10.438425 2.106542 32 1 0 3.992243 11.844989 6.115379 33 1 0 0.847757 12.585375 3.493316 34 1 0 0.913498 7.994718 5.326203 35 1 0 -2.211899 8.970717 4.138449 36 1 0 -2.733201 7.070680 8.954777 37 1 0 -1.027611 6.774957 10.479588 38 1 0 0.624851 5.741218 11.976798 39 1 0 3.197458 4.972074 8.613626 40 1 0 1.520232 5.990358 7.107180 41 1 0 1.956271 8.687225 2.415416 42 1 0 0.444779 10.833866 -0.977529 43 1 0 -1.585665 11.482751 0.372734 44 1 0 -0.939443 11.086314 4.830998 45 1 0 -0.257527 10.108594 6.143624 46 1 0 -0.475116 6.499512 3.636293 47 1 0 -2.250845 6.507581 3.634414 48 1 0 -1.360420 7.421572 2.405476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240740 4.790052 0.000000 5 N 5.436664 3.891315 5.597121 2.838416 0.000000 6 N 5.915077 5.190706 6.208124 3.085071 1.348369 7 N 7.622599 5.343387 5.635061 4.478673 2.190152 8 N 2.553890 5.260149 7.408846 2.765586 4.367286 9 N 9.343900 12.687027 13.156029 9.017600 10.155742 10 C 7.197945 5.855474 6.178416 4.053640 2.080111 11 C 6.593034 4.035206 5.229652 3.790687 1.345227 12 C 4.083234 3.012065 5.822690 2.419818 1.443817 13 C 4.030936 2.883121 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875092 2.436718 3.842159 15 C 3.713294 3.808268 5.596804 2.953027 5.047943 16 C 1.735557 4.222137 7.159201 2.933439 4.256974 17 C 1.713547 6.327680 9.523569 4.980242 5.912159 18 C 2.541054 6.343761 8.777351 4.077290 5.328710 19 C 8.184604 11.570422 12.255075 7.983140 9.155803 20 C 3.980310 7.628432 9.477669 4.755233 6.038318 21 C 4.696554 8.719168 10.834372 6.079152 7.036176 22 C 6.070422 9.944970 11.632044 6.965876 7.945263 23 C 6.760363 10.211986 11.214445 6.769181 7.987802 24 C 6.292556 9.303417 9.909748 5.610708 7.123347 25 C 4.977692 7.983456 8.970624 4.472273 6.099591 26 C 5.258510 2.373360 3.623314 2.355569 3.015539 27 C 6.417900 3.622586 2.346308 2.645483 3.656409 28 C 7.586999 4.076727 1.341878 4.030659 4.674993 29 C 7.831496 3.615303 2.349865 4.943025 5.150464 30 C 6.916896 2.342546 3.606890 4.793846 4.714924 31 C 5.596670 1.353438 4.065411 3.682804 3.684840 32 H 7.980653 6.930666 6.830553 4.780092 3.122100 33 H 6.782827 3.431382 5.015702 4.275464 2.135545 34 H 4.110054 4.777576 5.736062 0.976366 3.217361 35 H 2.840965 2.283568 6.222893 3.354573 4.114860 36 H 2.448668 7.237665 10.603240 6.044148 6.836053 37 H 4.420603 8.729429 11.363497 6.582091 7.289994 38 H 6.768007 10.807977 12.681180 7.988275 8.796411 39 H 7.118213 9.743889 9.749169 5.797405 7.448643 40 H 4.920742 7.362478 7.959608 3.619888 5.597360 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865273 4.503374 2.593573 5.987103 6.119493 43 H 7.356768 2.554236 4.507039 5.763261 5.446318 44 H 4.151769 2.309875 6.139982 3.358440 2.072981 45 H 3.489195 3.837085 6.765939 2.724384 2.041279 46 H 4.206826 4.649766 5.473888 2.615517 5.169267 47 H 3.464303 4.389197 6.571546 3.936616 5.953736 48 H 4.608590 3.471784 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416297 0.000000 9 N 9.162940 11.241688 7.628251 0.000000 10 C 1.320702 1.357182 5.717597 9.927946 0.000000 11 C 2.201903 1.320524 5.654942 11.322658 2.084632 12 C 2.428929 3.599160 3.369687 10.039907 3.467599 13 C 3.296759 4.404940 2.968399 10.008632 4.285967 14 C 4.602919 5.889424 2.476519 10.046346 5.720083 15 C 5.731835 6.920457 3.169829 10.357013 6.772327 16 C 4.697795 6.419056 1.303868 8.888699 5.968818 17 C 6.008220 8.025159 2.305286 7.756522 7.324424 18 C 5.221109 7.349930 1.377438 6.859216 6.524979 19 C 8.228268 10.366258 6.483145 1.162239 9.078710 20 C 5.608523 7.846402 2.461029 5.390397 6.827370 21 C 6.522755 8.777614 3.730526 4.829850 7.698393 22 C 7.247506 9.497791 4.874886 3.508083 8.313640 23 C 7.172041 9.376982 5.086127 2.591339 8.142569 24 C 6.347789 8.507677 4.248049 3.509883 7.318953 25 C 5.513710 7.703415 2.867339 4.832066 6.620212 26 C 4.032521 4.368327 4.425233 11.345277 4.659876 27 C 4.408336 4.469455 5.183498 11.515523 4.782691 28 C 5.496018 5.049858 6.532816 12.830094 5.634741 29 C 6.187666 5.515364 7.205976 13.918378 6.311912 30 C 5.926706 5.429380 6.685878 13.787728 6.218841 31 C 4.917776 4.876473 5.360282 12.567066 5.442902 32 H 2.099795 2.149816 6.334945 9.624544 1.081753 33 H 3.230629 2.148021 6.151668 12.269052 3.144841 34 H 3.229008 5.002057 1.921694 8.162675 4.361390 35 H 5.082051 6.130177 3.320911 10.942716 6.139864 36 H 6.876783 8.915203 3.348993 7.712114 8.177484 37 H 6.891980 9.104706 4.071570 5.633662 8.093850 38 H 8.079709 10.312238 5.833898 3.489092 9.114831 39 H 6.607981 8.650364 4.888179 3.492866 7.456538 40 H 5.101085 7.181631 2.519350 5.646940 6.183400 41 H 4.195570 4.527640 4.927262 10.708770 4.579669 42 H 7.135903 6.242023 8.279489 14.920586 7.138387 43 H 6.722916 6.104811 7.446189 14.699346 6.989622 44 H 3.256576 3.959820 4.084380 10.971978 4.115712 45 H 2.511935 4.184315 2.758651 9.215213 3.742740 46 H 5.628507 6.944562 2.986743 9.629660 6.651281 47 H 6.629796 7.911758 3.467921 10.535647 7.733246 48 H 6.080014 6.931679 4.176794 11.319267 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788020 2.542724 1.564091 0.000000 15 C 5.879772 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204307 4.782155 4.813016 3.912256 4.670201 18 C 6.661864 4.379524 4.266508 3.668016 4.343728 19 C 10.360928 8.962790 8.925032 8.915562 9.256353 20 C 7.374864 5.359822 5.279503 4.930517 5.474338 21 C 8.368748 6.405270 6.525927 6.142996 6.763841 22 C 9.246663 7.484615 7.592215 7.340620 7.878804 23 C 9.242912 7.673304 7.625210 7.538688 7.927441 24 C 8.352177 6.826709 6.592807 6.594151 6.866881 25 C 7.375542 5.627577 5.337014 5.232399 5.557435 26 C 3.298164 2.514032 1.523567 2.534569 2.995632 27 C 3.710391 3.580682 2.532167 3.620004 3.662516 28 C 4.375658 4.720968 3.806714 4.767384 4.656428 29 C 4.688524 5.079994 4.350247 5.121795 5.096046 30 C 4.363246 4.392022 3.848214 4.420222 4.637411 31 C 3.672802 3.108369 2.562050 3.123245 3.615747 32 H 3.129313 4.453988 5.212208 6.623387 7.622729 33 H 1.081193 2.858399 3.576229 4.862502 5.899876 34 H 4.366781 2.653892 1.922022 2.480057 3.073656 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123989 5.740243 5.872316 4.948580 5.669751 37 H 8.615910 6.560190 6.818627 6.309551 7.041509 38 H 10.087249 8.347770 8.555200 8.272382 8.857742 39 H 8.597716 7.282551 6.933631 7.070183 7.209463 40 H 6.820347 5.136478 4.617541 4.606834 4.785559 41 H 3.993786 3.820293 2.723204 3.860303 3.814276 42 H 5.520900 6.127853 5.434079 6.172877 6.060657 43 H 5.014870 5.072944 4.697425 5.095098 5.350759 44 H 2.726358 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176594 2.730012 4.173125 46 H 6.055748 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719759 3.026621 2.501583 3.716315 1.402132 22 C 5.975488 4.403886 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941790 3.762217 2.451888 2.423444 25 C 4.157096 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752083 10.290044 6.760423 27 C 4.869611 7.232942 6.550394 10.525409 7.367877 28 C 6.123987 8.525268 7.902972 11.860792 8.747644 29 C 6.573552 8.983444 8.548523 12.909429 9.544153 30 C 5.868156 8.211953 7.959617 12.727805 9.090937 31 C 4.526454 6.850061 6.606926 11.486451 7.762238 32 H 6.751977 7.919936 7.032503 8.868957 7.123451 33 H 5.723516 7.622188 7.212807 11.277788 8.073482 34 H 2.436185 4.184682 3.169494 7.100536 3.779848 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826334 2.738684 2.728250 4.582033 2.162193 38 H 6.863801 5.067704 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631995 2.674342 3.407062 40 H 3.777506 4.032294 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761657 6.903005 42 H 7.638113 10.050432 9.625274 13.927486 10.614804 43 H 6.513101 8.771917 8.661002 13.621293 9.867024 44 H 3.381927 5.137869 5.005717 9.878827 6.125899 45 H 2.550381 3.917353 3.530034 8.124274 4.475612 46 H 2.764064 4.794656 4.184800 8.566124 5.079878 47 H 2.689893 4.481073 4.392491 9.426408 5.577313 48 H 3.434239 5.704168 5.400072 10.234683 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033783 9.075266 9.029450 7.920551 6.709398 27 C 8.700380 9.608579 9.363336 8.141101 7.055676 28 C 10.083193 10.991819 10.722638 9.478807 8.417616 29 C 10.843167 11.851458 11.708761 10.519751 9.377254 30 C 10.324455 11.432528 11.452552 10.358156 9.126897 31 C 8.970373 10.102102 10.183131 9.140826 7.877975 32 H 7.902017 8.349431 8.074901 7.306850 6.800007 33 H 9.095449 10.057648 10.110040 9.201412 8.145106 34 H 5.110583 6.003487 5.847818 4.729485 3.537600 35 H 6.800736 8.070155 8.398355 7.541222 6.166398 36 H 2.928703 4.249047 5.271936 5.285650 4.289518 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253193 9.046741 8.670195 7.395964 6.411845 42 H 11.920656 12.917993 12.746564 11.537072 10.416426 43 H 11.053955 12.214245 12.317444 11.269088 10.005221 44 H 7.092587 8.250101 8.560376 7.781437 6.545135 45 H 5.418992 6.519395 6.815964 6.094611 4.903515 46 H 6.435285 7.421492 7.300183 6.144108 4.914721 47 H 6.773052 7.928159 8.083019 7.119451 5.808728 48 H 7.826867 8.928786 8.928319 7.816193 6.534863 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380307 2.723563 2.395385 1.384899 32 H 5.632360 5.619143 6.445090 7.211829 7.222890 33 H 3.133941 3.638432 4.047226 4.051550 3.593585 34 H 3.193906 3.608862 4.993665 5.875491 5.632471 35 H 2.760412 4.038208 4.995286 5.051054 4.097994 36 H 7.295014 8.309026 9.596138 10.023515 9.207202 37 H 8.337203 9.144828 10.514368 11.160488 10.517380 38 H 10.054513 10.633262 12.018610 12.848781 12.383769 39 H 8.143517 8.179308 9.463108 10.596737 10.577001 40 H 5.888125 6.118050 7.457737 8.466622 8.308275 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043477 45 H 3.459559 4.486998 5.711448 6.133493 5.428808 46 H 3.321163 3.652278 4.735098 5.441106 5.223923 47 H 4.005067 4.724221 5.637666 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483084 0.000000 33 H 3.099039 4.160671 0.000000 34 H 4.432177 4.992601 4.943474 0.000000 35 H 2.826886 7.117660 4.779482 3.483022 0.000000 36 H 7.847485 8.722833 8.547671 5.226740 5.203740 37 H 9.140240 8.363641 9.278252 5.640310 6.814246 38 H 11.037463 9.107776 10.902369 7.027944 8.939605 39 H 9.436725 7.355942 9.471063 5.015974 8.079449 40 H 7.118464 6.432046 7.550264 2.749084 5.623584 41 H 3.368667 5.273175 4.193595 3.168536 4.519165 42 H 3.389583 7.994762 4.818571 6.929466 6.058258 43 H 2.135477 8.013879 4.107963 6.553553 4.569802 44 H 2.800646 5.152354 2.688989 3.638212 2.564083 45 H 4.101927 4.590906 3.792128 2.551068 3.022427 46 H 4.247331 7.394410 6.229620 2.649469 3.061933 47 H 4.426932 8.580167 6.823549 3.884172 2.514479 48 H 3.065671 7.872801 5.720516 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306846 0.000000 38 H 4.709203 2.457821 0.000000 39 H 6.300258 4.958166 4.303582 0.000000 40 H 4.761555 4.298864 4.957516 2.473736 0.000000 41 H 8.207777 8.808586 10.093149 7.332169 5.429168 42 H 11.086561 12.243701 13.920563 11.572731 9.485710 43 H 9.717750 11.163478 13.134150 11.540342 9.228528 44 H 6.028967 7.106486 9.059775 8.294948 6.099162 45 H 4.822911 5.523292 7.340196 6.664958 4.587890 46 H 5.806157 6.871085 8.446832 6.371398 4.035803 47 H 5.371779 6.958749 8.857331 7.538855 5.152537 48 H 6.700821 8.106797 9.918422 8.081796 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469431 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491171 6.396889 6.059440 4.762529 4.399947 47 H 4.892507 6.874093 5.986095 4.910844 4.820451 48 H 3.549988 5.132954 4.547081 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656038 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916991580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000017 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1352 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3048 2476. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000012 -0.000000325 -0.000000345 2 9 0.000000101 0.000000426 0.000000306 3 9 0.000000402 0.000001059 0.000000311 4 8 0.000000054 0.000000132 0.000000132 5 7 -0.000000107 0.000000024 0.000000528 6 7 -0.000000033 0.000000007 0.000000626 7 7 -0.000000055 0.000000214 0.000001009 8 7 -0.000000157 -0.000000068 -0.000000560 9 7 -0.000000448 -0.000001041 -0.000000588 10 6 -0.000000077 0.000000025 0.000000724 11 6 0.000000009 0.000000341 0.000000748 12 6 -0.000000052 -0.000000025 0.000000298 13 6 -0.000000004 0.000000234 0.000000081 14 6 0.000000089 0.000000209 -0.000000070 15 6 0.000000210 0.000000321 -0.000000358 16 6 0.000000159 -0.000000242 -0.000000263 17 6 -0.000000338 -0.000000546 -0.000000363 18 6 -0.000000201 -0.000000426 -0.000000380 19 6 -0.000000237 -0.000001048 -0.000000416 20 6 -0.000000169 -0.000000609 -0.000000321 21 6 -0.000000294 -0.000000870 -0.000000298 22 6 -0.000000273 -0.000000994 -0.000000474 23 6 -0.000000357 -0.000000810 -0.000000446 24 6 -0.000000174 -0.000000621 -0.000000384 25 6 -0.000000038 -0.000000508 -0.000000475 26 6 0.000000149 0.000000506 0.000000216 27 6 0.000000230 0.000000670 0.000000193 28 6 0.000000278 0.000000934 0.000000279 29 6 0.000000359 0.000000979 0.000000383 30 6 0.000000346 0.000000798 0.000000309 31 6 0.000000304 0.000000524 0.000000229 32 1 -0.000000156 -0.000000022 0.000000881 33 1 0.000000010 0.000000386 0.000000763 34 1 0.000000090 0.000000066 -0.000000122 35 1 0.000000085 0.000000161 -0.000000128 36 1 -0.000000208 -0.000000725 -0.000000474 37 1 -0.000000335 -0.000000918 -0.000000431 38 1 -0.000000406 -0.000001155 -0.000000497 39 1 -0.000000140 -0.000000514 -0.000000438 40 1 -0.000000079 -0.000000268 -0.000000400 41 1 0.000000236 0.000000595 0.000000151 42 1 0.000000424 0.000001173 0.000000445 43 1 0.000000300 0.000000875 0.000000401 44 1 -0.000000022 0.000000103 0.000000342 45 1 -0.000000101 -0.000000115 0.000000226 46 1 0.000000169 0.000000318 -0.000000439 47 1 0.000000204 0.000000263 -0.000000570 48 1 0.000000267 0.000000508 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001173 RMS 0.000000453 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 0.000000042 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= 8.64D-12 DEPred=-3.95D-12 R=-2.19D+00 Trust test=-2.19D+00 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.59408278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 -0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 0.00000 0.00000 -0.00000 -0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 -0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A55 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A59 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 -0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11195 -0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 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D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.927956D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974688 6.690760 2 9 0 -2.005712 10.809888 2.800687 3 9 0 2.376882 9.376346 -0.045206 4 8 0 1.082203 8.429154 4.468245 5 7 0 1.113725 11.197463 5.094418 6 7 0 2.110731 10.925699 5.960572 7 7 0 2.709671 12.600569 4.564309 8 7 0 -0.487485 7.381426 6.489830 9 7 0 3.762025 4.214169 11.976209 10 6 0 3.041272 11.791811 5.602527 11 6 0 1.488458 12.192839 4.270746 12 6 0 -0.111224 10.433392 5.111896 13 6 0 -0.056026 9.193827 4.178893 14 6 0 -1.351086 8.339118 4.375554 15 6 0 -1.359638 7.114139 3.454088 16 6 0 -1.472871 7.892050 5.805471 17 6 0 -2.183146 7.278340 8.048179 18 6 0 -0.863339 7.033938 7.768627 19 6 0 2.979137 4.695373 11.264642 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114187 6.366101 10.060064 22 6 0 0.815957 5.792544 10.910349 23 6 0 2.015209 5.286093 10.390445 24 6 0 2.268733 5.363313 9.014989 25 6 0 1.329040 5.936203 8.173047 26 6 0 0.063085 9.648903 2.729765 27 6 0 1.179772 9.297355 1.971189 28 6 0 1.290968 9.730393 0.659123 29 6 0 0.322972 10.513905 0.051133 30 6 0 -0.795760 10.871926 0.795769 31 6 0 -0.904813 10.438426 2.106544 32 1 0 3.992244 11.844984 6.115376 33 1 0 0.847743 12.585388 3.493334 34 1 0 0.913499 7.994713 5.326201 35 1 0 -2.211899 8.970713 4.138446 36 1 0 -2.733202 7.070673 8.954773 37 1 0 -1.027591 6.775000 10.479590 38 1 0 0.624871 5.741266 11.976804 39 1 0 3.197440 4.972036 8.613622 40 1 0 1.520213 5.990316 7.107173 41 1 0 1.956273 8.687226 2.415416 42 1 0 0.444782 10.833875 -0.977525 43 1 0 -1.585663 11.482756 0.372739 44 1 0 -0.939444 11.086308 4.830999 45 1 0 -0.257529 10.108588 6.143625 46 1 0 -0.475115 6.499508 3.636287 47 1 0 -2.250844 6.507579 3.634405 48 1 0 -1.360416 7.421572 2.405470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436663 3.891311 5.597121 2.838418 0.000000 6 N 5.915079 5.190702 6.208115 3.085068 1.348369 7 N 7.622597 5.343383 5.635068 4.478681 2.190152 8 N 2.553890 5.260147 7.408846 2.765585 4.367285 9 N 9.343900 12.687022 13.156030 9.017598 10.155734 10 C 7.197946 5.855469 6.178411 4.053641 2.080111 11 C 6.593032 4.035202 5.229662 3.790696 1.345227 12 C 4.083233 3.012063 5.822689 2.419819 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875092 2.436718 3.842160 15 C 3.713294 3.808268 5.596804 2.953027 5.047944 16 C 1.735558 4.222136 7.159201 2.933439 4.256974 17 C 1.713547 6.327677 9.523569 4.980242 5.912156 18 C 2.541054 6.343757 8.777351 4.077289 5.328707 19 C 8.184603 11.570417 12.255076 7.983138 9.155796 20 C 3.980310 7.628427 9.477669 4.755232 6.038313 21 C 4.696555 8.719155 10.834366 6.079143 7.036154 22 C 6.070422 9.944958 11.632038 6.965867 7.945242 23 C 6.760362 10.211981 11.214446 6.769179 7.987795 24 C 6.292555 9.303419 9.909756 5.610714 7.123357 25 C 4.977691 7.983460 8.970632 4.472280 6.099604 26 C 5.258510 2.373359 3.623314 2.355569 3.015538 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030659 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150462 30 C 6.916895 2.342547 3.606890 4.793846 4.714922 31 C 5.596669 1.353438 4.065411 3.682803 3.684837 32 H 7.980655 6.930660 6.830544 4.780091 3.122100 33 H 6.782822 3.431379 5.015723 4.275477 2.135545 34 H 4.110056 4.777576 5.736063 0.976365 3.217362 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237662 10.603241 6.044148 6.836050 37 H 4.420604 8.729410 11.363484 6.582076 7.289958 38 H 6.768008 10.807961 12.681170 7.988263 8.796380 39 H 7.118212 9.743897 9.749183 5.797417 7.448665 40 H 4.920739 7.362489 7.959624 3.619907 5.597391 41 H 6.556614 4.511258 2.589683 2.246043 3.766727 42 H 8.865273 4.503374 2.593573 5.987103 6.119491 43 H 7.356766 2.554236 4.507039 5.763260 5.446315 44 H 4.151768 2.309871 6.139980 3.358440 2.072980 45 H 3.489193 3.837083 6.765939 2.724386 2.041280 46 H 4.206826 4.649766 5.473890 2.615517 5.169268 47 H 3.464305 4.389196 6.571546 3.936616 5.953736 48 H 4.608591 3.471784 4.877946 3.352112 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416299 0.000000 9 N 9.162931 11.241682 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927939 0.000000 11 C 2.201903 1.320524 5.654943 11.322652 2.084633 12 C 2.428929 3.599160 3.369684 10.039900 3.467600 13 C 3.296756 4.404943 2.968397 10.008629 4.285967 14 C 4.602918 5.889426 2.476519 10.046346 5.720083 15 C 5.731833 6.920461 3.169830 10.357017 6.772326 16 C 4.697796 6.419057 1.303868 8.888699 5.968820 17 C 6.008220 8.025156 2.305287 7.756522 7.324424 18 C 5.221107 7.349928 1.377438 6.859215 6.524978 19 C 8.228260 10.366253 6.483145 1.162239 9.078703 20 C 5.608519 7.846399 2.461030 5.390397 6.827367 21 C 6.522732 8.777590 3.730524 4.829850 7.698369 22 C 7.247484 9.497767 4.874884 3.508082 8.313616 23 C 7.172033 9.376977 5.086128 2.591339 8.142563 24 C 6.347800 8.507693 4.248051 3.509883 7.318968 25 C 5.513724 7.703434 2.867342 4.832066 6.620231 26 C 4.032515 4.368330 4.425231 11.345274 4.659873 27 C 4.408329 4.469461 5.183497 11.515522 4.782688 28 C 5.496010 5.049862 6.532816 12.830093 5.634736 29 C 6.187658 5.515365 7.205976 13.918376 6.311906 30 C 5.926699 5.429378 6.685877 13.787725 6.218835 31 C 4.917771 4.876471 5.360281 12.567062 5.442897 32 H 2.099795 2.149816 6.334945 9.624537 1.081753 33 H 3.230629 2.148021 6.151669 12.269047 3.144841 34 H 3.229004 5.002062 1.921694 8.162672 4.361390 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876783 8.915200 3.348994 7.712112 8.177484 37 H 6.891944 9.104665 4.071566 5.633663 8.093811 38 H 8.079677 10.312202 5.833896 3.489092 9.114796 39 H 6.608004 8.650397 4.888182 3.492866 7.456569 40 H 5.101118 7.181672 2.519355 5.646940 6.183439 41 H 4.195563 4.527649 4.927263 10.708770 4.579667 42 H 7.135895 6.242023 8.279488 14.920585 7.138381 43 H 6.722910 6.104807 7.446188 14.699342 6.989615 44 H 3.256577 3.959817 4.084378 10.971971 4.115712 45 H 2.511938 4.184314 2.758650 9.215206 3.742742 46 H 5.628505 6.944569 2.986744 9.629665 6.651282 47 H 6.629794 7.911761 3.467924 10.535655 7.733246 48 H 6.080009 6.931681 4.176795 11.319271 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374603 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965393 2.519490 1.503118 2.479308 17 C 7.204303 4.782152 4.813014 3.912257 4.670204 18 C 6.661861 4.379520 4.266505 3.668016 4.343730 19 C 10.360922 8.962783 8.925029 8.915562 9.256357 20 C 7.374860 5.359817 5.279501 4.930517 5.474342 21 C 8.368725 6.405251 6.525917 6.142994 6.763847 22 C 9.246641 7.484598 7.592206 7.340618 7.878811 23 C 9.242907 7.673297 7.625207 7.538688 7.927445 24 C 8.352191 6.826715 6.592812 6.594153 6.866883 25 C 7.375558 5.627585 5.337021 5.232402 5.557436 26 C 3.298170 2.514032 1.523566 2.534569 2.995632 27 C 3.710401 3.580682 2.532167 3.620004 3.662516 28 C 4.375667 4.720967 3.806714 4.767384 4.656428 29 C 4.688529 5.079993 4.350247 5.121795 5.096046 30 C 4.363247 4.392021 3.848213 4.420222 4.637411 31 C 3.672803 3.108367 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212206 6.623386 7.622728 33 H 1.081194 2.858399 3.576238 4.862506 5.899884 34 H 4.366787 2.653892 1.922023 2.480059 3.073658 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123984 5.740240 5.872315 4.948580 5.669754 37 H 8.615871 6.560160 6.818610 6.309546 7.041516 38 H 10.087215 8.347745 8.555186 8.272378 8.857750 39 H 8.597744 7.282566 6.933642 7.070188 7.209463 40 H 6.820383 5.136501 4.617557 4.606840 4.785556 41 H 3.993798 3.820294 2.723205 3.860303 3.814277 42 H 5.520905 6.127852 5.434079 6.172877 6.060657 43 H 5.014868 5.072942 4.697424 5.095097 5.350758 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055756 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772468 2.451256 2.423249 23 C 6.322951 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290042 6.760421 27 C 4.869611 7.232942 6.550393 10.525408 7.367877 28 C 6.123986 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868156 8.211952 7.959615 12.727802 9.090935 31 C 4.526453 6.850059 6.606924 11.486448 7.762235 32 H 6.751979 7.919937 7.032503 8.868950 7.123449 33 H 5.723517 7.622182 7.212803 11.277783 8.073478 34 H 2.436187 4.184682 3.169493 7.100534 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938675 37 H 4.826330 2.738689 2.728250 4.582033 2.162193 38 H 6.863800 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881282 4.631996 2.674342 3.407062 40 H 3.777509 4.032290 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272196 9.761657 6.903005 42 H 7.638113 10.050432 9.625273 13.927484 10.614803 43 H 6.513100 8.771915 8.660999 13.621289 9.867021 44 H 3.381927 5.137866 5.005713 9.878821 6.125894 45 H 2.550381 3.917350 3.530030 8.124267 4.475606 46 H 2.764064 4.794658 4.184802 8.566129 5.079882 47 H 2.689893 4.481077 4.392495 9.426415 5.577319 48 H 3.434239 5.704171 5.400074 10.234686 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033773 9.075257 9.029448 7.920556 6.709405 27 C 8.700372 9.608571 9.363335 8.141108 7.055683 28 C 10.083185 10.991812 10.722638 9.478814 8.417623 29 C 10.843158 11.851450 11.708760 10.519757 9.377260 30 C 10.324445 11.432519 11.452549 10.358161 9.126903 31 C 8.970362 10.102092 10.183127 9.140830 7.877980 32 H 7.901993 8.349407 8.074896 7.306867 6.800026 33 H 9.095426 10.057626 10.110036 9.201426 8.145122 34 H 5.110575 6.003480 5.847816 4.729490 3.537607 35 H 6.800732 8.070151 8.398354 7.541224 6.166401 36 H 2.928707 4.249049 5.271934 5.285646 4.289514 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253186 9.046734 8.670195 7.395972 6.411854 42 H 11.920647 12.917986 12.746563 11.537079 10.416433 43 H 11.053944 12.214235 12.317441 11.269092 10.005226 44 H 7.092569 8.250084 8.560369 7.781442 6.545142 45 H 5.418971 6.519376 6.815957 6.094617 4.903524 46 H 6.435292 7.421499 7.300188 6.144109 4.914721 47 H 6.773065 7.928172 8.083026 7.119452 5.808727 48 H 7.826871 8.928791 8.928322 7.816194 6.534863 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632355 5.619136 6.445082 7.211821 7.222882 33 H 3.133954 3.638451 4.047245 4.051564 3.593592 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295014 8.309026 9.596138 10.023515 9.207201 37 H 8.337187 9.144813 10.514354 11.160472 10.517363 38 H 10.054500 10.633250 12.018599 12.848768 12.383755 39 H 8.143528 8.179321 9.463121 10.596750 10.577012 40 H 5.888140 6.118067 7.457753 8.466637 8.308289 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736125 3.983709 4.921157 4.976792 4.043474 45 H 3.459559 4.486998 5.711448 6.133492 5.428806 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005067 4.724221 5.637665 5.959448 5.405798 48 H 2.663180 3.187431 3.925585 4.235472 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483078 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432176 4.992599 4.943483 0.000000 35 H 2.826885 7.117659 4.779482 3.483024 0.000000 36 H 7.847484 8.722834 8.547664 5.226740 5.203741 37 H 9.140222 8.363602 9.278214 5.640297 6.814238 38 H 11.037449 9.107739 10.902336 7.027933 8.939600 39 H 9.436735 7.355975 9.471090 5.015984 8.079454 40 H 7.118478 6.432086 7.550299 2.749103 5.623590 41 H 3.368667 5.273170 4.193616 3.168537 4.519165 42 H 3.389583 7.994752 4.818584 6.929467 6.058258 43 H 2.135477 8.013871 4.107965 6.553552 4.569801 44 H 2.800643 5.152355 2.688982 3.638212 2.564082 45 H 4.101925 4.590909 3.792124 2.551070 3.022427 46 H 4.247332 7.394409 6.229632 2.649472 3.061933 47 H 4.426931 8.580166 6.823555 3.884175 2.514479 48 H 3.065671 7.872798 5.720525 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306858 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300252 4.958166 4.303582 0.000000 40 H 4.761548 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808573 10.093139 7.332183 5.429186 42 H 11.086560 12.243685 13.920551 11.572744 9.485724 43 H 9.717749 11.163460 13.134135 11.540352 9.228541 44 H 6.028964 7.106457 9.059751 8.294961 6.099182 45 H 4.822907 5.523259 7.340170 6.664973 4.587914 46 H 5.806159 6.871093 8.446841 6.371397 4.035798 47 H 5.371784 6.958765 8.857346 7.538852 5.152528 48 H 6.700824 8.106802 9.918428 8.081797 5.696712 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976517 4.522262 0.000000 45 H 4.562974 7.192362 6.079096 1.773114 0.000000 46 H 3.491172 6.396891 6.059441 4.762528 4.399948 47 H 4.892508 6.874092 5.986094 4.910842 4.820451 48 H 3.549987 5.132954 4.547081 4.414827 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918178008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000022 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2652 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3048 2476. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000153 -0.000000321 -0.000000334 2 9 0.000000079 0.000000449 0.000000217 3 9 0.000000376 0.000001064 0.000000322 4 8 0.000000099 0.000000290 -0.000000069 5 7 0.000000005 0.000000127 0.000000618 6 7 -0.000000151 -0.000000084 0.000000492 7 7 -0.000000004 0.000000242 0.000000853 8 7 0.000000013 -0.000000298 -0.000000104 9 7 -0.000000334 -0.000001121 -0.000000486 10 6 -0.000000160 0.000000080 0.000000890 11 6 -0.000000040 0.000000172 0.000000740 12 6 -0.000000009 0.000000114 0.000000331 13 6 0.000000124 0.000000223 0.000000089 14 6 0.000000089 0.000000066 -0.000000230 15 6 0.000000182 0.000000322 -0.000000400 16 6 -0.000000061 -0.000000032 -0.000000178 17 6 -0.000000043 -0.000000533 -0.000000441 18 6 -0.000000106 -0.000000453 -0.000000405 19 6 -0.000000440 -0.000000907 -0.000000592 20 6 -0.000000183 -0.000000591 -0.000000440 21 6 -0.000000289 -0.000000835 -0.000000493 22 6 -0.000000341 -0.000000991 -0.000000474 23 6 -0.000000216 -0.000000896 -0.000000432 24 6 -0.000000182 -0.000000579 -0.000000399 25 6 -0.000000212 -0.000000424 -0.000000375 26 6 0.000000210 0.000000460 0.000000190 27 6 0.000000243 0.000000662 0.000000206 28 6 0.000000344 0.000000906 0.000000276 29 6 0.000000363 0.000000971 0.000000381 30 6 0.000000259 0.000000834 0.000000349 31 6 0.000000237 0.000000585 0.000000185 32 1 -0.000000134 -0.000000012 0.000000882 33 1 0.000000049 0.000000365 0.000000786 34 1 -0.000000040 -0.000000001 0.000000041 35 1 0.000000091 0.000000172 -0.000000095 36 1 -0.000000235 -0.000000720 -0.000000536 37 1 -0.000000335 -0.000000982 -0.000000422 38 1 -0.000000434 -0.000001194 -0.000000485 39 1 -0.000000136 -0.000000477 -0.000000434 40 1 -0.000000036 -0.000000266 -0.000000345 41 1 0.000000225 0.000000599 0.000000161 42 1 0.000000422 0.000001175 0.000000432 43 1 0.000000306 0.000000871 0.000000387 44 1 -0.000000024 0.000000057 0.000000409 45 1 -0.000000084 -0.000000156 0.000000247 46 1 0.000000211 0.000000305 -0.000000427 47 1 0.000000192 0.000000255 -0.000000564 48 1 0.000000260 0.000000506 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001194 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000035 Search for a local minimum. Step number 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= -5.00D-12 DEPred=-6.93D-12 R= 7.22D-01 Trust test= 7.22D-01 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.98412255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.396836D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974694 6.690764 2 9 0 -2.005713 10.809889 2.800683 3 9 0 2.376880 9.376340 -0.045206 4 8 0 1.082203 8.429158 4.468247 5 7 0 1.113727 11.197465 5.094416 6 7 0 2.110728 10.925706 5.960575 7 7 0 2.709679 12.600562 4.564301 8 7 0 -0.487484 7.381431 6.489833 9 7 0 3.762025 4.214162 11.976206 10 6 0 3.041273 11.791813 5.602527 11 6 0 1.488467 12.192833 4.270736 12 6 0 -0.111223 10.433397 5.111895 13 6 0 -0.056027 9.193830 4.178893 14 6 0 -1.351087 8.339122 4.375557 15 6 0 -1.359640 7.114141 3.454093 16 6 0 -1.472871 7.892056 5.805475 17 6 0 -2.183145 7.278344 8.048183 18 6 0 -0.863339 7.033941 7.768630 19 6 0 2.979137 4.695368 11.264640 20 6 0 0.124099 6.441116 8.680367 21 6 0 -0.114196 6.366080 10.060063 22 6 0 0.815948 5.792521 10.910347 23 6 0 2.015209 5.286089 10.390444 24 6 0 2.268742 5.363332 9.014991 25 6 0 1.329049 5.936224 8.173050 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297354 1.971189 28 6 0 1.290966 9.730389 0.659122 29 6 0 0.322971 10.513900 0.051131 30 6 0 -0.795761 10.871922 0.795766 31 6 0 -0.904815 10.438425 2.106542 32 1 0 3.992243 11.844988 6.115379 33 1 0 0.847756 12.585376 3.493318 34 1 0 0.913497 7.994717 5.326203 35 1 0 -2.211900 8.970717 4.138449 36 1 0 -2.733202 7.070678 8.954776 37 1 0 -1.027608 6.774962 10.479588 38 1 0 0.624854 5.741225 11.976799 39 1 0 3.197456 4.972070 8.613625 40 1 0 1.520229 5.990353 7.107179 41 1 0 1.956271 8.687225 2.415417 42 1 0 0.444781 10.833867 -0.977528 43 1 0 -1.585664 11.482751 0.372734 44 1 0 -0.939443 11.086314 4.830998 45 1 0 -0.257528 10.108594 6.143625 46 1 0 -0.475117 6.499511 3.636291 47 1 0 -2.250846 6.507581 3.634413 48 1 0 -1.360421 7.421573 2.405475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240740 4.790052 0.000000 5 N 5.436664 3.891315 5.597121 2.838416 0.000000 6 N 5.915078 5.190706 6.208123 3.085071 1.348369 7 N 7.622599 5.343387 5.635062 4.478674 2.190152 8 N 2.553890 5.260150 7.408845 2.765585 4.367286 9 N 9.343900 12.687027 13.156027 9.017599 10.155739 10 C 7.197946 5.855474 6.178415 4.053640 2.080111 11 C 6.593034 4.035205 5.229653 3.790687 1.345227 12 C 4.083234 3.012065 5.822690 2.419818 1.443817 13 C 4.030936 2.883121 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875092 2.436718 3.842160 15 C 3.713293 3.808268 5.596804 2.953027 5.047943 16 C 1.735557 4.222138 7.159201 2.933438 4.256974 17 C 1.713547 6.327681 9.523568 4.980242 5.912158 18 C 2.541054 6.343761 8.777351 4.077290 5.328709 19 C 8.184604 11.570422 12.255073 7.983139 9.155801 20 C 3.980310 7.628432 9.477668 4.755232 6.038317 21 C 4.696554 8.719167 10.834370 6.079150 7.036173 22 C 6.070422 9.944969 11.632042 6.965874 7.945260 23 C 6.760363 10.211986 11.214443 6.769180 7.987800 24 C 6.292556 9.303417 9.909747 5.610708 7.123347 25 C 4.977692 7.983457 8.970623 4.472273 6.099591 26 C 5.258511 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645483 3.656409 28 C 7.587000 4.076726 1.341878 4.030659 4.674993 29 C 7.831497 3.615303 2.349865 4.943025 5.150464 30 C 6.916897 2.342546 3.606890 4.793846 4.714924 31 C 5.596671 1.353438 4.065411 3.682804 3.684840 32 H 7.980653 6.930665 6.830551 4.780091 3.122100 33 H 6.782827 3.431382 5.015704 4.275465 2.135545 34 H 4.110054 4.777576 5.736062 0.976366 3.217361 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237666 10.603240 6.044148 6.836053 37 H 4.420603 8.729428 11.363494 6.582089 7.289989 38 H 6.768007 10.807976 12.681177 7.988273 8.796406 39 H 7.118213 9.743890 9.749169 5.797406 7.448645 40 H 4.920742 7.362479 7.959608 3.619889 5.597363 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865274 4.503374 2.593572 5.987103 6.119493 43 H 7.356769 2.554236 4.507039 5.763260 5.446318 44 H 4.151770 2.309875 6.139982 3.358440 2.072981 45 H 3.489195 3.837086 6.765939 2.724385 2.041279 46 H 4.206826 4.649766 5.473888 2.615517 5.169267 47 H 3.464303 4.389197 6.571546 3.936616 5.953736 48 H 4.608590 3.471783 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416297 0.000000 9 N 9.162937 11.241685 7.628251 0.000000 10 C 1.320702 1.357182 5.717597 9.927943 0.000000 11 C 2.201903 1.320524 5.654942 11.322655 2.084632 12 C 2.428929 3.599160 3.369686 10.039906 3.467599 13 C 3.296758 4.404940 2.968399 10.008631 4.285967 14 C 4.602919 5.889424 2.476519 10.046346 5.720083 15 C 5.731835 6.920457 3.169829 10.357014 6.772327 16 C 4.697795 6.419056 1.303868 8.888699 5.968818 17 C 6.008220 8.025159 2.305286 7.756522 7.324424 18 C 5.221108 7.349929 1.377438 6.859216 6.524978 19 C 8.228265 10.366255 6.483145 1.162239 9.078707 20 C 5.608522 7.846401 2.461030 5.390397 6.827369 21 C 6.522751 8.777610 3.730525 4.829850 7.698389 22 C 7.247502 9.497786 4.874886 3.508082 8.313635 23 C 7.172038 9.376979 5.086128 2.591339 8.142567 24 C 6.347789 8.507677 4.248050 3.509883 7.318953 25 C 5.513710 7.703416 2.867340 4.832066 6.620213 26 C 4.032520 4.368327 4.425232 11.345276 4.659876 27 C 4.408335 4.469456 5.183497 11.515521 4.782691 28 C 5.496017 5.049858 6.532816 12.830092 5.634740 29 C 6.187665 5.515364 7.205976 13.918377 6.311912 30 C 5.926705 5.429379 6.685878 13.787727 6.218841 31 C 4.917776 4.876472 5.360282 12.567065 5.442902 32 H 2.099795 2.149816 6.334944 9.624541 1.081753 33 H 3.230629 2.148021 6.151668 12.269050 3.144841 34 H 3.229007 5.002057 1.921693 8.162674 4.361390 35 H 5.082051 6.130177 3.320910 10.942716 6.139864 36 H 6.876783 8.915203 3.348993 7.712113 8.177484 37 H 6.891974 9.104700 4.071570 5.633662 8.093844 38 H 8.079704 10.312232 5.833898 3.489092 9.114825 39 H 6.607982 8.650367 4.888179 3.492866 7.456540 40 H 5.101088 7.181635 2.519351 5.646940 6.183404 41 H 4.195569 4.527641 4.927262 10.708769 4.579668 42 H 7.135902 6.242023 8.279488 14.920584 7.138386 43 H 6.722915 6.104810 7.446189 14.699345 6.989621 44 H 3.256576 3.959820 4.084380 10.971976 4.115712 45 H 2.511935 4.184315 2.758651 9.215212 3.742740 46 H 5.628507 6.944563 2.986744 9.629661 6.651281 47 H 6.629795 7.911758 3.467922 10.535649 7.733246 48 H 6.080014 6.931679 4.176795 11.319268 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542724 1.564091 0.000000 15 C 5.879772 3.914627 2.559267 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204307 4.782155 4.813015 3.912256 4.670201 18 C 6.661863 4.379523 4.266507 3.668016 4.343728 19 C 10.360925 8.962789 8.925031 8.915562 9.256354 20 C 7.374863 5.359822 5.279503 4.930517 5.474339 21 C 8.368745 6.405267 6.525926 6.142996 6.763842 22 C 9.246660 7.484613 7.592214 7.340619 7.878805 23 C 9.242910 7.673303 7.625209 7.538688 7.927442 24 C 8.352177 6.826709 6.592807 6.594151 6.866882 25 C 7.375543 5.627577 5.337015 5.232399 5.557436 26 C 3.298164 2.514032 1.523567 2.534569 2.995632 27 C 3.710392 3.580682 2.532167 3.620004 3.662516 28 C 4.375659 4.720968 3.806714 4.767384 4.656428 29 C 4.688525 5.079994 4.350247 5.121796 5.096046 30 C 4.363246 4.392023 3.848214 4.420223 4.637411 31 C 3.672803 3.108369 2.562050 3.123246 3.615747 32 H 3.129313 4.453988 5.212208 6.623387 7.622729 33 H 1.081193 2.858399 3.576230 4.862502 5.899877 34 H 4.366781 2.653892 1.922022 2.480057 3.073656 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123989 5.740243 5.872316 4.948580 5.669751 37 H 8.615904 6.560186 6.818625 6.309551 7.041510 38 H 10.087244 8.347766 8.555198 8.272381 8.857744 39 H 8.597718 7.282552 6.933632 7.070184 7.209463 40 H 6.820350 5.136481 4.617543 4.606835 4.785559 41 H 3.993787 3.820293 2.723204 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060657 43 H 5.014869 5.072944 4.697425 5.095098 5.350759 44 H 2.726358 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176594 2.730012 4.173125 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403886 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941790 3.762217 2.451888 2.423444 25 C 4.157096 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752083 10.290043 6.760422 27 C 4.869611 7.232942 6.550393 10.525408 7.367877 28 C 6.123987 8.525267 7.902972 11.860791 8.747644 29 C 6.573552 8.983445 8.548523 12.909427 9.544152 30 C 5.868157 8.211954 7.959617 12.727804 9.090937 31 C 4.526455 6.850061 6.606927 11.486451 7.762238 32 H 6.751977 7.919936 7.032502 8.868953 7.123450 33 H 5.723516 7.622188 7.212806 11.277786 8.073481 34 H 2.436185 4.184681 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826333 2.738684 2.728250 4.582033 2.162193 38 H 6.863801 5.067704 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777507 4.032294 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272195 9.761656 6.903004 42 H 7.638113 10.050433 9.625274 13.927484 10.614803 43 H 6.513102 8.771918 8.661002 13.621292 9.867024 44 H 3.381928 5.137870 5.005717 9.878826 6.125898 45 H 2.550381 3.917353 3.530034 8.124273 4.475611 46 H 2.764064 4.794656 4.184800 8.566125 5.079879 47 H 2.689893 4.481073 4.392491 9.426409 5.577314 48 H 3.434239 5.704168 5.400072 10.234684 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033781 9.075265 9.029450 7.920551 6.709399 27 C 8.700379 9.608577 9.363335 8.141101 7.055676 28 C 10.083191 10.991817 10.722637 9.478806 8.417616 29 C 10.843166 11.851456 11.708760 10.519751 9.377254 30 C 10.324454 11.432527 11.452551 10.358156 9.126898 31 C 8.970372 10.102101 10.183130 9.140826 7.877975 32 H 7.902013 8.349426 8.074898 7.306850 6.800008 33 H 9.095446 10.057645 10.110039 9.201413 8.145107 34 H 5.110581 6.003486 5.847817 4.729485 3.537600 35 H 6.800735 8.070154 8.398355 7.541222 6.166399 36 H 2.928704 4.249047 5.271935 5.285650 4.289518 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253191 9.046738 8.670193 7.395964 6.411845 42 H 11.920654 12.917992 12.746563 11.537072 10.416426 43 H 11.053954 12.214244 12.317444 11.269088 10.005222 44 H 7.092585 8.250098 8.560374 7.781437 6.545135 45 H 5.418989 6.519392 6.815963 6.094611 4.903515 46 H 6.435286 7.421493 7.300184 6.144109 4.914722 47 H 6.773054 7.928161 8.083020 7.119452 5.808728 48 H 7.826867 8.928787 8.928320 7.816193 6.534863 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632359 5.619142 6.445089 7.211828 7.222889 33 H 3.133943 3.638434 4.047228 4.051551 3.593586 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295014 8.309026 9.596138 10.023516 9.207203 37 H 8.337201 9.144825 10.514366 11.160486 10.517378 38 H 10.054511 10.633259 12.018608 12.848779 12.383768 39 H 8.143518 8.179309 9.463108 10.596738 10.577001 40 H 5.888126 6.118051 7.457738 8.466623 8.308277 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043477 45 H 3.459559 4.486998 5.711448 6.133493 5.428808 46 H 3.321163 3.652278 4.735098 5.441106 5.223923 47 H 4.005068 4.724221 5.637666 5.959449 5.405799 48 H 2.663181 3.187433 3.925587 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483084 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432177 4.992600 4.943475 0.000000 35 H 2.826886 7.117659 4.779482 3.483022 0.000000 36 H 7.847486 8.722833 8.547671 5.226739 5.203740 37 H 9.140238 8.363635 9.278247 5.640307 6.814245 38 H 11.037461 9.107770 10.902364 7.027942 8.939604 39 H 9.436726 7.355944 9.471065 5.015975 8.079450 40 H 7.118466 6.432050 7.550268 2.749086 5.623585 41 H 3.368667 5.273174 4.193597 3.168536 4.519165 42 H 3.389583 7.994760 4.818572 6.929466 6.058259 43 H 2.135477 8.013878 4.107963 6.553553 4.569803 44 H 2.800647 5.152354 2.688988 3.638212 2.564083 45 H 4.101927 4.590906 3.792127 2.551068 3.022427 46 H 4.247331 7.394410 6.229622 2.649470 3.061933 47 H 4.426932 8.580167 6.823550 3.884172 2.514479 48 H 3.065671 7.872801 5.720517 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306848 0.000000 38 H 4.709204 2.457821 0.000000 39 H 6.300257 4.958166 4.303582 0.000000 40 H 4.761554 4.298864 4.957516 2.473736 0.000000 41 H 8.207777 8.808583 10.093147 7.332169 5.429169 42 H 11.086561 12.243699 13.920561 11.572731 9.485711 43 H 9.717751 11.163477 13.134148 11.540342 9.228530 44 H 6.028967 7.106483 9.059772 8.294949 6.099164 45 H 4.822910 5.523287 7.340193 6.664960 4.587893 46 H 5.806157 6.871086 8.446834 6.371399 4.035803 47 H 5.371779 6.958751 8.857333 7.538855 5.152536 48 H 6.700821 8.106798 9.918423 8.081796 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976520 4.522266 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491171 6.396889 6.059439 4.762529 4.399948 47 H 4.892507 6.874093 5.986096 4.910844 4.820451 48 H 3.549989 5.132954 4.547081 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917433305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000018 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2290 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2208 1157. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000046 -0.000000308 -0.000000352 2 9 0.000000135 0.000000412 0.000000291 3 9 0.000000409 0.000001058 0.000000307 4 8 0.000000060 0.000000127 0.000000137 5 7 -0.000000082 0.000000039 0.000000509 6 7 -0.000000086 0.000000009 0.000000611 7 7 -0.000000066 0.000000233 0.000000993 8 7 -0.000000109 -0.000000141 -0.000000388 9 7 -0.000000410 -0.000001064 -0.000000557 10 6 -0.000000049 0.000000016 0.000000731 11 6 -0.000000014 0.000000305 0.000000772 12 6 -0.000000033 0.000000008 0.000000293 13 6 0.000000038 0.000000226 0.000000086 14 6 0.000000089 0.000000219 -0.000000126 15 6 0.000000205 0.000000322 -0.000000367 16 6 0.000000075 -0.000000201 -0.000000317 17 6 -0.000000237 -0.000000561 -0.000000396 18 6 -0.000000162 -0.000000451 -0.000000334 19 6 -0.000000199 -0.000001073 -0.000000376 20 6 -0.000000182 -0.000000602 -0.000000344 21 6 -0.000000303 -0.000000846 -0.000000409 22 6 -0.000000376 -0.000000948 -0.000000439 23 6 -0.000000341 -0.000000814 -0.000000481 24 6 -0.000000179 -0.000000603 -0.000000501 25 6 -0.000000112 -0.000000482 -0.000000426 26 6 0.000000135 0.000000511 0.000000201 27 6 0.000000240 0.000000660 0.000000202 28 6 0.000000317 0.000000904 0.000000296 29 6 0.000000358 0.000000990 0.000000355 30 6 0.000000305 0.000000812 0.000000332 31 6 0.000000250 0.000000537 0.000000265 32 1 -0.000000149 -0.000000019 0.000000884 33 1 0.000000022 0.000000384 0.000000773 34 1 0.000000082 0.000000071 -0.000000132 35 1 0.000000079 0.000000172 -0.000000129 36 1 -0.000000210 -0.000000723 -0.000000480 37 1 -0.000000319 -0.000000926 -0.000000423 38 1 -0.000000401 -0.000001161 -0.000000469 39 1 -0.000000132 -0.000000520 -0.000000428 40 1 -0.000000068 -0.000000276 -0.000000383 41 1 0.000000230 0.000000601 0.000000146 42 1 0.000000427 0.000001177 0.000000429 43 1 0.000000300 0.000000875 0.000000401 44 1 -0.000000027 0.000000097 0.000000339 45 1 -0.000000111 -0.000000131 0.000000239 46 1 0.000000183 0.000000312 -0.000000433 47 1 0.000000198 0.000000263 -0.000000564 48 1 0.000000267 0.000000512 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001177 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000035 Search for a local minimum. Step number 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= -1.23D-11 DEPred=-5.40D-12 R= 2.28D+00 Trust test= 2.28D+00 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.48252088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 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0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 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 0.000015 0.000004 NO Predicted change in Energy=-7.355077D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974688 6.690759 2 9 0 -2.005712 10.809888 2.800687 3 9 0 2.376883 9.376348 -0.045206 4 8 0 1.082204 8.429154 4.468245 5 7 0 1.113724 11.197463 5.094418 6 7 0 2.110731 10.925698 5.960571 7 7 0 2.709669 12.600571 4.564311 8 7 0 -0.487484 7.381425 6.489830 9 7 0 3.762025 4.214169 11.976210 10 6 0 3.041271 11.791811 5.602526 11 6 0 1.488456 12.192841 4.270747 12 6 0 -0.111224 10.433392 5.111896 13 6 0 -0.056026 9.193826 4.178893 14 6 0 -1.351085 8.339117 4.375553 15 6 0 -1.359637 7.114138 3.454087 16 6 0 -1.472871 7.892049 5.805470 17 6 0 -2.183146 7.278339 8.048179 18 6 0 -0.863339 7.033937 7.768627 19 6 0 2.979137 4.695373 11.264642 20 6 0 0.124099 6.441114 8.680366 21 6 0 -0.114185 6.366105 10.060064 22 6 0 0.815959 5.792548 10.910350 23 6 0 2.015209 5.286092 10.390445 24 6 0 2.268731 5.363309 9.014989 25 6 0 1.329038 5.936199 8.173047 26 6 0 0.063085 9.648903 2.729765 27 6 0 1.179772 9.297356 1.971189 28 6 0 1.290968 9.730394 0.659123 29 6 0 0.322973 10.513906 0.051134 30 6 0 -0.795760 10.871927 0.795770 31 6 0 -0.904813 10.438426 2.106544 32 1 0 3.992243 11.844984 6.115375 33 1 0 0.847740 12.585390 3.493337 34 1 0 0.913500 7.994713 5.326201 35 1 0 -2.211899 8.970712 4.138445 36 1 0 -2.733201 7.070673 8.954773 37 1 0 -1.027588 6.775008 10.479590 38 1 0 0.624874 5.741273 11.976805 39 1 0 3.197437 4.972028 8.613622 40 1 0 1.520210 5.990309 7.107172 41 1 0 1.956273 8.687227 2.415416 42 1 0 0.444783 10.833877 -0.977525 43 1 0 -1.585663 11.482756 0.372739 44 1 0 -0.939445 11.086307 4.830999 45 1 0 -0.257530 10.108587 6.143625 46 1 0 -0.475115 6.499508 3.636286 47 1 0 -2.250843 6.507578 3.634404 48 1 0 -1.360415 7.421572 2.405470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436663 3.891311 5.597121 2.838419 0.000000 6 N 5.915079 5.190701 6.208114 3.085067 1.348369 7 N 7.622597 5.343382 5.635069 4.478682 2.190152 8 N 2.553890 5.260147 7.408846 2.765585 4.367285 9 N 9.343900 12.687021 13.156030 9.017598 10.155734 10 C 7.197946 5.855469 6.178410 4.053641 2.080111 11 C 6.593031 4.035201 5.229664 3.790697 1.345227 12 C 4.083232 3.012063 5.822689 2.419819 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875092 2.436718 3.842160 15 C 3.713295 3.808268 5.596805 2.953027 5.047944 16 C 1.735558 4.222135 7.159201 2.933438 4.256974 17 C 1.713547 6.327677 9.523569 4.980242 5.912155 18 C 2.541054 6.343757 8.777352 4.077289 5.328706 19 C 8.184603 11.570417 12.255076 7.983138 9.155796 20 C 3.980310 7.628427 9.477670 4.755232 6.038313 21 C 4.696555 8.719154 10.834365 6.079142 7.036151 22 C 6.070422 9.944956 11.632038 6.965866 7.945239 23 C 6.760362 10.211981 11.214446 6.769179 7.987795 24 C 6.292555 9.303420 9.909758 5.610716 7.123360 25 C 4.977691 7.983461 8.970634 4.472282 6.099607 26 C 5.258509 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030660 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150462 30 C 6.916895 2.342547 3.606890 4.793846 4.714921 31 C 5.596668 1.353438 4.065411 3.682803 3.684837 32 H 7.980655 6.930660 6.830542 4.780090 3.122100 33 H 6.782821 3.431379 5.015726 4.275479 2.135545 34 H 4.110056 4.777576 5.736063 0.976365 3.217362 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237662 10.603241 6.044148 6.836049 37 H 4.420604 8.729407 11.363482 6.582074 7.289952 38 H 6.768008 10.807959 12.681168 7.988262 8.796375 39 H 7.118212 9.743899 9.749186 5.797420 7.448670 40 H 4.920739 7.362491 7.959627 3.619910 5.597397 41 H 6.556614 4.511258 2.589683 2.246043 3.766727 42 H 8.865273 4.503374 2.593573 5.987103 6.119491 43 H 7.356766 2.554236 4.507039 5.763260 5.446314 44 H 4.151767 2.309871 6.139980 3.358440 2.072980 45 H 3.489193 3.837083 6.765939 2.724386 2.041280 46 H 4.206826 4.649766 5.473891 2.615517 5.169268 47 H 3.464306 4.389196 6.571546 3.936616 5.953736 48 H 4.608591 3.471785 4.877946 3.352111 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416299 0.000000 9 N 9.162931 11.241683 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927940 0.000000 11 C 2.201903 1.320524 5.654944 11.322653 2.084633 12 C 2.428929 3.599160 3.369684 10.039900 3.467600 13 C 3.296755 4.404943 2.968397 10.008629 4.285967 14 C 4.602918 5.889426 2.476519 10.046346 5.720083 15 C 5.731832 6.920461 3.169830 10.357017 6.772326 16 C 4.697796 6.419058 1.303868 8.888699 5.968820 17 C 6.008220 8.025156 2.305287 7.756521 7.324423 18 C 5.221107 7.349928 1.377438 6.859215 6.524978 19 C 8.228260 10.366254 6.483145 1.162239 9.078704 20 C 5.608519 7.846399 2.461030 5.390397 6.827367 21 C 6.522729 8.777587 3.730523 4.829850 7.698366 22 C 7.247481 9.497764 4.874884 3.508083 8.313613 23 C 7.172033 9.376978 5.086127 2.591339 8.142564 24 C 6.347803 8.507698 4.248052 3.509883 7.318973 25 C 5.513728 7.703439 2.867342 4.832066 6.620235 26 C 4.032514 4.368330 4.425231 11.345274 4.659872 27 C 4.408327 4.469462 5.183497 11.515522 4.782687 28 C 5.496008 5.049863 6.532816 12.830094 5.634734 29 C 6.187657 5.515365 7.205976 13.918377 6.311905 30 C 5.926698 5.429378 6.685877 13.787725 6.218834 31 C 4.917770 4.876471 5.360281 12.567062 5.442896 32 H 2.099795 2.149816 6.334946 9.624538 1.081753 33 H 3.230629 2.148021 6.151670 12.269048 3.144841 34 H 3.229004 5.002063 1.921694 8.162672 4.361390 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876783 8.915199 3.348994 7.712111 8.177483 37 H 6.891938 9.104659 4.071565 5.633663 8.093805 38 H 8.079672 10.312197 5.833895 3.489092 9.114791 39 H 6.608010 8.650405 4.888183 3.492866 7.456576 40 H 5.101125 7.181679 2.519356 5.646940 6.183447 41 H 4.195562 4.527650 4.927263 10.708771 4.579666 42 H 7.135894 6.242023 8.279488 14.920585 7.138379 43 H 6.722909 6.104806 7.446188 14.699342 6.989614 44 H 3.256578 3.959817 4.084377 10.971971 4.115712 45 H 2.511939 4.184314 2.758649 9.215206 3.742742 46 H 5.628504 6.944570 2.986744 9.629665 6.651281 47 H 6.629794 7.911761 3.467924 10.535655 7.733246 48 H 6.080009 6.931682 4.176795 11.319271 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374604 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879778 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965392 2.519490 1.503118 2.479308 17 C 7.204302 4.782151 4.813014 3.912257 4.670204 18 C 6.661861 4.379519 4.266505 3.668016 4.343730 19 C 10.360923 8.962783 8.925029 8.915562 9.256357 20 C 7.374860 5.359816 5.279501 4.930517 5.474342 21 C 8.368721 6.405248 6.525915 6.142993 6.763848 22 C 9.246638 7.484595 7.592204 7.340617 7.878811 23 C 9.242907 7.673297 7.625207 7.538688 7.927445 24 C 8.352195 6.826716 6.592813 6.594154 6.866883 25 C 7.375562 5.627587 5.337022 5.232402 5.557436 26 C 3.298170 2.514032 1.523566 2.534569 2.995633 27 C 3.710402 3.580682 2.532167 3.620004 3.662516 28 C 4.375668 4.720967 3.806714 4.767384 4.656429 29 C 4.688530 5.079993 4.350247 5.121795 5.096047 30 C 4.363247 4.392021 3.848213 4.420222 4.637411 31 C 3.672803 3.108367 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212206 6.623386 7.622727 33 H 1.081194 2.858398 3.576239 4.862507 5.899885 34 H 4.366788 2.653892 1.922023 2.480059 3.073657 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123982 5.740239 5.872315 4.948580 5.669754 37 H 8.615865 6.560155 6.818607 6.309545 7.041517 38 H 10.087211 8.347742 8.555184 8.272378 8.857751 39 H 8.597750 7.282569 6.933644 7.070188 7.209462 40 H 6.820389 5.136505 4.617560 4.606840 4.785555 41 H 3.993800 3.820294 2.723205 3.860303 3.814277 42 H 5.520905 6.127852 5.434079 6.172877 6.060657 43 H 5.014868 5.072942 4.697424 5.095097 5.350759 44 H 2.726353 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055757 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290042 6.760421 27 C 4.869611 7.232942 6.550393 10.525409 7.367877 28 C 6.123986 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983443 8.548522 12.909427 9.544152 30 C 5.868156 8.211951 7.959615 12.727802 9.090935 31 C 4.526453 6.850059 6.606924 11.486448 7.762235 32 H 6.751979 7.919937 7.032503 8.868951 7.123449 33 H 5.723517 7.622181 7.212803 11.277784 8.073478 34 H 2.436187 4.184682 3.169493 7.100534 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826329 2.738689 2.728249 4.582034 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777509 4.032290 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761658 6.903005 42 H 7.638113 10.050432 9.625273 13.927485 10.614803 43 H 6.513100 8.771915 8.660999 13.621289 9.867021 44 H 3.381926 5.137865 5.005712 9.878820 6.125893 45 H 2.550381 3.917349 3.530029 8.124267 4.475606 46 H 2.764064 4.794658 4.184802 8.566129 5.079882 47 H 2.689893 4.481078 4.392496 9.426415 5.577320 48 H 3.434239 5.704171 5.400074 10.234687 6.522224 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033771 9.075256 9.029448 7.920558 6.709406 27 C 8.700371 9.608571 9.363336 8.141109 7.055685 28 C 10.083184 10.991811 10.722638 9.478815 8.417625 29 C 10.843157 11.851449 11.708760 10.519759 9.377262 30 C 10.324443 11.432517 11.452549 10.358162 9.126904 31 C 8.970361 10.102090 10.183127 9.140831 7.877981 32 H 7.901990 8.349404 8.074896 7.306871 6.800031 33 H 9.095423 10.057624 10.110036 9.201429 8.145125 34 H 5.110573 6.003479 5.847816 4.729491 3.537609 35 H 6.800731 8.070151 8.398354 7.541225 6.166402 36 H 2.928708 4.249050 5.271933 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253185 9.046734 8.670195 7.395973 6.411856 42 H 11.920646 12.917985 12.746563 11.537080 10.416434 43 H 11.053942 12.214233 12.317441 11.269093 10.005227 44 H 7.092566 8.250081 8.560369 7.781444 6.545144 45 H 5.418968 6.519373 6.815957 6.094619 4.903526 46 H 6.435293 7.421500 7.300188 6.144109 4.914721 47 H 6.773066 7.928173 8.083026 7.119451 5.808726 48 H 7.826872 8.928791 8.928322 7.816194 6.534863 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632354 5.619135 6.445080 7.211819 7.222881 33 H 3.133956 3.638454 4.047248 4.051566 3.593594 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337184 9.144811 10.514351 11.160470 10.517360 38 H 10.054498 10.633248 12.018597 12.848767 12.383753 39 H 8.143531 8.179324 9.463124 10.596752 10.577014 40 H 5.888143 6.118070 7.457756 8.466640 8.308291 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736125 3.983709 4.921157 4.976792 4.043474 45 H 3.459559 4.486998 5.711448 6.133492 5.428806 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005067 4.724221 5.637665 5.959448 5.405798 48 H 2.663180 3.187431 3.925586 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483077 0.000000 33 H 3.099047 4.160671 0.000000 34 H 4.432176 4.992599 4.943484 0.000000 35 H 2.826885 7.117659 4.779482 3.483024 0.000000 36 H 7.847484 8.722834 8.547662 5.226740 5.203741 37 H 9.140219 8.363597 9.278207 5.640294 6.814237 38 H 11.037447 9.107735 10.902331 7.027931 8.939599 39 H 9.436737 7.355982 9.471096 5.015987 8.079454 40 H 7.118480 6.432094 7.550305 2.749107 5.623591 41 H 3.368667 5.273168 4.193619 3.168537 4.519165 42 H 3.389583 7.994750 4.818586 6.929467 6.058258 43 H 2.135477 8.013870 4.107966 6.553552 4.569801 44 H 2.800643 5.152355 2.688981 3.638212 2.564081 45 H 4.101925 4.590909 3.792124 2.551070 3.022427 46 H 4.247332 7.394409 6.229634 2.649472 3.061933 47 H 4.426931 8.580166 6.823556 3.884175 2.514479 48 H 3.065671 7.872797 5.720527 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306860 0.000000 38 H 4.709209 2.457822 0.000000 39 H 6.300251 4.958166 4.303582 0.000000 40 H 4.761546 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808571 10.093138 7.332185 5.429189 42 H 11.086560 12.243683 13.920549 11.572746 9.485727 43 H 9.717748 11.163458 13.134133 11.540354 9.228543 44 H 6.028963 7.106452 9.059747 8.294964 6.099186 45 H 4.822906 5.523254 7.340167 6.664976 4.587918 46 H 5.806159 6.871094 8.446842 6.371396 4.035796 47 H 5.371784 6.958767 8.857348 7.538851 5.152526 48 H 6.700824 8.106802 9.918429 8.081796 5.696711 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976517 4.522262 0.000000 45 H 4.562974 7.192361 6.079096 1.773114 0.000000 46 H 3.491173 6.396891 6.059441 4.762528 4.399948 47 H 4.892508 6.874093 5.986094 4.910842 4.820451 48 H 3.549987 5.132954 4.547082 4.414827 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918154518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000021 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2740. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2740. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1102 308. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000037 -0.000000342 -0.000000352 2 9 0.000000124 0.000000433 0.000000193 3 9 0.000000373 0.000001065 0.000000322 4 8 0.000000111 0.000000300 -0.000000086 5 7 -0.000000050 0.000000149 0.000000576 6 7 -0.000000090 -0.000000122 0.000000578 7 7 -0.000000061 0.000000180 0.000000876 8 7 0.000000043 -0.000000261 -0.000000231 9 7 -0.000000350 -0.000001112 -0.000000500 10 6 -0.000000155 0.000000139 0.000000837 11 6 0.000000057 0.000000241 0.000000713 12 6 -0.000000045 0.000000084 0.000000326 13 6 0.000000113 0.000000202 0.000000098 14 6 0.000000079 0.000000059 -0.000000176 15 6 0.000000177 0.000000320 -0.000000396 16 6 -0.000000174 0.000000007 -0.000000223 17 6 -0.000000133 -0.000000506 -0.000000451 18 6 -0.000000139 -0.000000472 -0.000000320 19 6 -0.000000484 -0.000000880 -0.000000630 20 6 -0.000000171 -0.000000588 -0.000000452 21 6 -0.000000270 -0.000000866 -0.000000393 22 6 -0.000000268 -0.000001024 -0.000000496 23 6 -0.000000230 -0.000000886 -0.000000449 24 6 -0.000000180 -0.000000593 -0.000000304 25 6 -0.000000123 -0.000000463 -0.000000366 26 6 0.000000208 0.000000467 0.000000187 27 6 0.000000262 0.000000654 0.000000197 28 6 0.000000352 0.000000903 0.000000269 29 6 0.000000357 0.000000975 0.000000378 30 6 0.000000268 0.000000828 0.000000351 31 6 0.000000160 0.000000621 0.000000211 32 1 -0.000000150 -0.000000020 0.000000883 33 1 0.000000045 0.000000354 0.000000793 34 1 -0.000000035 -0.000000007 0.000000057 35 1 0.000000109 0.000000162 -0.000000091 36 1 -0.000000243 -0.000000726 -0.000000511 37 1 -0.000000355 -0.000000976 -0.000000422 38 1 -0.000000436 -0.000001194 -0.000000512 39 1 -0.000000158 -0.000000462 -0.000000432 40 1 -0.000000038 -0.000000257 -0.000000380 41 1 0.000000228 0.000000595 0.000000166 42 1 0.000000423 0.000001174 0.000000432 43 1 0.000000312 0.000000868 0.000000387 44 1 -0.000000023 0.000000064 0.000000408 45 1 -0.000000074 -0.000000157 0.000000258 46 1 0.000000211 0.000000304 -0.000000430 47 1 0.000000199 0.000000257 -0.000000567 48 1 0.000000261 0.000000506 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001194 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000038 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -2.46D-11 DEPred=-7.36D-12 R= 3.34D+00 Trust test= 3.34D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.65410976D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A58 2.09598 -0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 -0.00000 0.00000 -0.00000 -0.00000 2.12048 A78 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A79 2.12006 -0.00000 0.00000 -0.00000 -0.00000 2.12006 A80 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A81 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A82 2.05281 -0.00000 0.00000 -0.00000 -0.00000 2.05281 A83 2.14719 -0.00000 0.00000 -0.00000 -0.00000 2.14719 A84 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14275 0.00000 0.00000 0.00000 0.00000 3.14275 D1 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D2 3.11769 -0.00000 0.00000 -0.00000 -0.00000 3.11769 D3 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D4 -3.11194 0.00000 0.00000 -0.00000 -0.00000 -3.11195 D5 1.26012 0.00000 0.00000 0.00000 0.00000 1.26012 D6 -0.84643 -0.00000 0.00000 0.00000 0.00000 -0.84643 D7 -2.94459 0.00000 0.00000 0.00000 0.00000 -2.94459 D8 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D9 3.10943 0.00000 0.00000 -0.00000 -0.00000 3.10943 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00001 -0.00001 -1.57247 D15 2.56493 -0.00000 0.00000 -0.00001 -0.00001 2.56492 D16 0.52385 -0.00000 0.00000 -0.00001 -0.00001 0.52384 D17 1.52624 -0.00000 0.00000 -0.00001 -0.00001 1.52623 D18 -0.61956 -0.00000 0.00000 -0.00001 -0.00001 -0.61957 D19 -2.66063 -0.00000 0.00000 -0.00001 -0.00001 -2.66065 D20 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 -0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 3.14047 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0.00000 0.00000 -0.00000 -0.00000 3.14116 D85 0.00623 0.00000 0.00000 0.00000 0.00000 0.00623 D86 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D87 -3.11663 -0.00000 0.00000 -0.00000 -0.00000 -3.11663 D88 0.01557 -0.00000 0.00000 -0.00000 -0.00000 0.01557 D89 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D90 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D91 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D92 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D93 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D94 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D95 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D99 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D100 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D101 -3.12572 -0.00000 0.00000 0.00000 0.00000 -3.12572 D102 0.01401 -0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.886800D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974695 6.690764 2 9 0 -2.005713 10.809889 2.800683 3 9 0 2.376880 9.376339 -0.045206 4 8 0 1.082202 8.429158 4.468247 5 7 0 1.113727 11.197465 5.094416 6 7 0 2.110728 10.925707 5.960575 7 7 0 2.709679 12.600562 4.564300 8 7 0 -0.487485 7.381431 6.489834 9 7 0 3.762026 4.214162 11.976205 10 6 0 3.041273 11.791813 5.602527 11 6 0 1.488467 12.192833 4.270735 12 6 0 -0.111223 10.433397 5.111895 13 6 0 -0.056027 9.193830 4.178893 14 6 0 -1.351087 8.339122 4.375557 15 6 0 -1.359640 7.114141 3.454094 16 6 0 -1.472872 7.892056 5.805475 17 6 0 -2.183146 7.278344 8.048183 18 6 0 -0.863339 7.033941 7.768630 19 6 0 2.979137 4.695368 11.264639 20 6 0 0.124099 6.441116 8.680367 21 6 0 -0.114197 6.366079 10.060063 22 6 0 0.815948 5.792520 10.910346 23 6 0 2.015209 5.286089 10.390443 24 6 0 2.268742 5.363333 9.014991 25 6 0 1.329049 5.936225 8.173050 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297353 1.971190 28 6 0 1.290966 9.730388 0.659122 29 6 0 0.322971 10.513899 0.051131 30 6 0 -0.795761 10.871922 0.795766 31 6 0 -0.904815 10.438425 2.106542 32 1 0 3.992243 11.844988 6.115379 33 1 0 0.847756 12.585376 3.493317 34 1 0 0.913497 7.994717 5.326204 35 1 0 -2.211900 8.970717 4.138449 36 1 0 -2.733202 7.070679 8.954777 37 1 0 -1.027609 6.774960 10.479588 38 1 0 0.624854 5.741223 11.976798 39 1 0 3.197457 4.972072 8.613625 40 1 0 1.520230 5.990354 7.107179 41 1 0 1.956271 8.687225 2.415418 42 1 0 0.444781 10.833867 -0.977528 43 1 0 -1.585663 11.482752 0.372734 44 1 0 -0.939443 11.086314 4.830999 45 1 0 -0.257527 10.108594 6.143625 46 1 0 -0.475117 6.499512 3.636292 47 1 0 -2.250846 6.507581 3.634413 48 1 0 -1.360421 7.421573 2.405475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907971 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240740 4.790052 0.000000 5 N 5.436664 3.891315 5.597121 2.838416 0.000000 6 N 5.915078 5.190706 6.208122 3.085071 1.348369 7 N 7.622599 5.343386 5.635061 4.478674 2.190152 8 N 2.553890 5.260150 7.408845 2.765585 4.367286 9 N 9.343900 12.687026 13.156026 9.017598 10.155739 10 C 7.197946 5.855474 6.178415 4.053640 2.080111 11 C 6.593034 4.035205 5.229652 3.790687 1.345227 12 C 4.083234 3.012066 5.822690 2.419818 1.443817 13 C 4.030936 2.883121 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875092 2.436718 3.842160 15 C 3.713293 3.808268 5.596804 2.953027 5.047943 16 C 1.735557 4.222138 7.159201 2.933438 4.256974 17 C 1.713547 6.327681 9.523568 4.980242 5.912159 18 C 2.541054 6.343761 8.777350 4.077290 5.328710 19 C 8.184604 11.570422 12.255072 7.983138 9.155801 20 C 3.980310 7.628432 9.477668 4.755232 6.038317 21 C 4.696554 8.719168 10.834370 6.079150 7.036174 22 C 6.070422 9.944969 11.632042 6.965874 7.945260 23 C 6.760363 10.211986 11.214443 6.769180 7.987800 24 C 6.292556 9.303417 9.909746 5.610708 7.123347 25 C 4.977692 7.983457 8.970623 4.472272 6.099591 26 C 5.258511 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645483 3.656409 28 C 7.587000 4.076727 1.341878 4.030659 4.674992 29 C 7.831497 3.615303 2.349865 4.943025 5.150464 30 C 6.916898 2.342547 3.606890 4.793846 4.714924 31 C 5.596671 1.353438 4.065411 3.682804 3.684839 32 H 7.980654 6.930665 6.830551 4.780092 3.122100 33 H 6.782827 3.431381 5.015704 4.275465 2.135545 34 H 4.110054 4.777577 5.736062 0.976366 3.217361 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237666 10.603240 6.044148 6.836053 37 H 4.420603 8.729429 11.363494 6.582089 7.289990 38 H 6.768007 10.807977 12.681177 7.988273 8.796407 39 H 7.118213 9.743890 9.749167 5.797405 7.448644 40 H 4.920742 7.362479 7.959607 3.619888 5.597362 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865274 4.503374 2.593572 5.987103 6.119493 43 H 7.356770 2.554236 4.507039 5.763261 5.446318 44 H 4.151770 2.309875 6.139982 3.358440 2.072981 45 H 3.489195 3.837086 6.765938 2.724384 2.041279 46 H 4.206826 4.649766 5.473888 2.615517 5.169267 47 H 3.464303 4.389197 6.571546 3.936616 5.953736 48 H 4.608590 3.471783 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426366 6.416297 0.000000 9 N 9.162937 11.241685 7.628251 0.000000 10 C 1.320702 1.357182 5.717597 9.927943 0.000000 11 C 2.201903 1.320524 5.654942 11.322655 2.084632 12 C 2.428929 3.599160 3.369686 10.039905 3.467600 13 C 3.296759 4.404940 2.968398 10.008631 4.285968 14 C 4.602920 5.889424 2.476519 10.046346 5.720084 15 C 5.731835 6.920457 3.169829 10.357014 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968819 17 C 6.008220 8.025159 2.305286 7.756522 7.324424 18 C 5.221109 7.349929 1.377438 6.859216 6.524979 19 C 8.228265 10.366255 6.483145 1.162239 9.078707 20 C 5.608522 7.846402 2.461030 5.390397 6.827370 21 C 6.522752 8.777611 3.730526 4.829849 7.698390 22 C 7.247503 9.497787 4.874886 3.508082 8.313636 23 C 7.172039 9.376980 5.086128 2.591339 8.142567 24 C 6.347789 8.507677 4.248050 3.509883 7.318953 25 C 5.513710 7.703416 2.867340 4.832066 6.620213 26 C 4.032520 4.368327 4.425232 11.345275 4.659875 27 C 4.408335 4.469455 5.183497 11.515521 4.782691 28 C 5.496017 5.049857 6.532816 12.830092 5.634740 29 C 6.187665 5.515363 7.205976 13.918376 6.311911 30 C 5.926705 5.429379 6.685878 13.787727 6.218840 31 C 4.917776 4.876472 5.360282 12.567065 5.442901 32 H 2.099795 2.149816 6.334945 9.624541 1.081753 33 H 3.230629 2.148021 6.151668 12.269050 3.144841 34 H 3.229008 5.002057 1.921693 8.162673 4.361390 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876783 8.915203 3.348993 7.712114 8.177485 37 H 6.891976 9.104702 4.071570 5.633662 8.093846 38 H 8.079705 10.312234 5.833898 3.489092 9.114827 39 H 6.607981 8.650366 4.888179 3.492866 7.456540 40 H 5.101087 7.181634 2.519351 5.646940 6.183403 41 H 4.195570 4.527641 4.927261 10.708768 4.579669 42 H 7.135902 6.242021 8.279488 14.920583 7.138386 43 H 6.722915 6.104809 7.446189 14.699344 6.989620 44 H 3.256576 3.959820 4.084379 10.971976 4.115712 45 H 2.511935 4.184315 2.758651 9.215212 3.742740 46 H 5.628507 6.944562 2.986744 9.629661 6.651281 47 H 6.629796 7.911758 3.467921 10.535648 7.733246 48 H 6.080014 6.931679 4.176794 11.319268 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788020 2.542724 1.564091 0.000000 15 C 5.879772 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204307 4.782155 4.813015 3.912256 4.670201 18 C 6.661863 4.379523 4.266507 3.668016 4.343728 19 C 10.360925 8.962788 8.925031 8.915561 9.256353 20 C 7.374863 5.359821 5.279503 4.930517 5.474339 21 C 8.368746 6.405268 6.525926 6.142996 6.763842 22 C 9.246660 7.484613 7.592214 7.340619 7.878805 23 C 9.242910 7.673302 7.625209 7.538688 7.927442 24 C 8.352177 6.826708 6.592807 6.594151 6.866882 25 C 7.375542 5.627577 5.337014 5.232399 5.557436 26 C 3.298164 2.514032 1.523567 2.534569 2.995632 27 C 3.710391 3.580682 2.532167 3.620004 3.662516 28 C 4.375658 4.720968 3.806714 4.767384 4.656428 29 C 4.688524 5.079994 4.350247 5.121796 5.096046 30 C 4.363245 4.392023 3.848214 4.420223 4.637411 31 C 3.672802 3.108369 2.562050 3.123246 3.615747 32 H 3.129313 4.453988 5.212208 6.623387 7.622729 33 H 1.081193 2.858399 3.576230 4.862502 5.899876 34 H 4.366781 2.653892 1.922022 2.480057 3.073656 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123989 5.740243 5.872316 4.948580 5.669751 37 H 8.615906 6.560187 6.818626 6.309551 7.041510 38 H 10.087245 8.347767 8.555198 8.272381 8.857743 39 H 8.597717 7.282551 6.933632 7.070184 7.209463 40 H 6.820349 5.136480 4.617542 4.606835 4.785559 41 H 3.993787 3.820293 2.723204 3.860303 3.814276 42 H 5.520900 6.127853 5.434079 6.172878 6.060657 43 H 5.014869 5.072945 4.697425 5.095099 5.350759 44 H 2.726358 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176595 2.730012 4.173125 46 H 6.055748 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719759 3.026622 2.501583 3.716314 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941790 3.762217 2.451888 2.423444 25 C 4.157097 3.761967 2.484976 3.717585 1.401496 26 C 3.860786 6.241047 5.752083 10.290043 6.760422 27 C 4.869611 7.232942 6.550393 10.525407 7.367876 28 C 6.123987 8.525268 7.902972 11.860790 8.747643 29 C 6.573552 8.983445 8.548523 12.909427 9.544152 30 C 5.868157 8.211954 7.959617 12.727804 9.090937 31 C 4.526455 6.850061 6.606927 11.486450 7.762238 32 H 6.751977 7.919937 7.032503 8.868954 7.123450 33 H 5.723516 7.622188 7.212806 11.277786 8.073481 34 H 2.436185 4.184681 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826334 2.738685 2.728250 4.582033 2.162193 38 H 6.863801 5.067704 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777507 4.032294 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761655 6.903003 42 H 7.638113 10.050433 9.625274 13.927483 10.614803 43 H 6.513102 8.771918 8.661002 13.621292 9.867024 44 H 3.381927 5.137869 5.005716 9.878826 6.125898 45 H 2.550381 3.917353 3.530034 8.124272 4.475611 46 H 2.764064 4.794656 4.184800 8.566125 5.079879 47 H 2.689893 4.481073 4.392491 9.426409 5.577314 48 H 3.434239 5.704169 5.400072 10.234683 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033781 9.075265 9.029449 7.920551 6.709398 27 C 8.700379 9.608577 9.363334 8.141100 7.055675 28 C 10.083191 10.991817 10.722636 9.478806 8.417615 29 C 10.843166 11.851456 11.708760 10.519750 9.377253 30 C 10.324454 11.432527 11.452551 10.358156 9.126897 31 C 8.970372 10.102101 10.183130 9.140826 7.877975 32 H 7.902014 8.349428 8.074899 7.306850 6.800008 33 H 9.095447 10.057645 10.110039 9.201412 8.145106 34 H 5.110581 6.003486 5.847817 4.729484 3.537600 35 H 6.800736 8.070154 8.398355 7.541222 6.166399 36 H 2.928704 4.249048 5.271936 5.285650 4.289518 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253190 9.046738 8.670192 7.395963 6.411844 42 H 11.920654 12.917992 12.746563 11.537071 10.416425 43 H 11.053954 12.214244 12.317444 11.269088 10.005221 44 H 7.092585 8.250098 8.560374 7.781437 6.545135 45 H 5.418989 6.519392 6.815963 6.094611 4.903515 46 H 6.435286 7.421493 7.300184 6.144109 4.914722 47 H 6.773054 7.928161 8.083020 7.119452 5.808728 48 H 7.826867 8.928787 8.928319 7.816193 6.534863 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632359 5.619142 6.445088 7.211828 7.222889 33 H 3.133942 3.638433 4.047227 4.051550 3.593584 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295015 8.309026 9.596138 10.023516 9.207203 37 H 8.337202 9.144826 10.514366 11.160486 10.517379 38 H 10.054511 10.633259 12.018608 12.848779 12.383768 39 H 8.143517 8.179307 9.463107 10.596736 10.577001 40 H 5.888125 6.118050 7.457737 8.466622 8.308276 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976795 4.043477 45 H 3.459559 4.486998 5.711448 6.133493 5.428808 46 H 3.321163 3.652278 4.735098 5.441106 5.223923 47 H 4.005068 4.724221 5.637666 5.959449 5.405799 48 H 2.663181 3.187433 3.925587 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483083 0.000000 33 H 3.099039 4.160671 0.000000 34 H 4.432177 4.992601 4.943475 0.000000 35 H 2.826887 7.117660 4.779482 3.483022 0.000000 36 H 7.847486 8.722833 8.547671 5.226739 5.203740 37 H 9.140239 8.363637 9.278249 5.640308 6.814245 38 H 11.037462 9.107771 10.902365 7.027942 8.939604 39 H 9.436725 7.355943 9.471064 5.015974 8.079449 40 H 7.118465 6.432049 7.550266 2.749085 5.623585 41 H 3.368667 5.273174 4.193597 3.168536 4.519165 42 H 3.389583 7.994760 4.818571 6.929466 6.058259 43 H 2.135477 8.013877 4.107962 6.553553 4.569803 44 H 2.800647 5.152354 2.688988 3.638212 2.564083 45 H 4.101927 4.590906 3.792127 2.551068 3.022427 46 H 4.247330 7.394410 6.229621 2.649470 3.061933 47 H 4.426932 8.580167 6.823549 3.884172 2.514480 48 H 3.065671 7.872801 5.720516 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306848 0.000000 38 H 4.709204 2.457821 0.000000 39 H 6.300258 4.958166 4.303582 0.000000 40 H 4.761554 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808583 10.093146 7.332167 5.429168 42 H 11.086561 12.243699 13.920561 11.572730 9.485710 43 H 9.717752 11.163478 13.134149 11.540341 9.228529 44 H 6.028967 7.106483 9.059772 8.294948 6.099163 45 H 4.822911 5.523288 7.340193 6.664959 4.587892 46 H 5.806157 6.871086 8.446833 6.371399 4.035803 47 H 5.371779 6.958751 8.857333 7.538855 5.152536 48 H 6.700821 8.106798 9.918423 8.081796 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976520 4.522266 0.000000 45 H 4.562973 7.192362 6.079099 1.773114 0.000000 46 H 3.491170 6.396888 6.059439 4.762528 4.399948 47 H 4.892507 6.874093 5.986096 4.910844 4.820451 48 H 3.549988 5.132954 4.547081 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917465406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000022 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1843. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3249 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1843. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2283 255. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000108 -0.000000288 -0.000000360 2 9 0.000000176 0.000000394 0.000000273 3 9 0.000000418 0.000001055 0.000000299 4 8 0.000000059 0.000000110 0.000000158 5 7 -0.000000056 0.000000055 0.000000478 6 7 -0.000000109 0.000000030 0.000000610 7 7 -0.000000068 0.000000263 0.000000960 8 7 -0.000000088 -0.000000182 -0.000000281 9 7 -0.000000380 -0.000001080 -0.000000531 10 6 -0.000000048 -0.000000029 0.000000761 11 6 -0.000000050 0.000000270 0.000000794 12 6 -0.000000026 0.000000010 0.000000296 13 6 0.000000056 0.000000236 0.000000094 14 6 0.000000098 0.000000246 -0.000000146 15 6 0.000000204 0.000000314 -0.000000383 16 6 0.000000081 -0.000000219 -0.000000279 17 6 -0.000000171 -0.000000575 -0.000000419 18 6 -0.000000135 -0.000000446 -0.000000374 19 6 -0.000000262 -0.000001038 -0.000000430 20 6 -0.000000202 -0.000000587 -0.000000361 21 6 -0.000000301 -0.000000845 -0.000000442 22 6 -0.000000368 -0.000000955 -0.000000442 23 6 -0.000000316 -0.000000828 -0.000000468 24 6 -0.000000188 -0.000000596 -0.000000499 25 6 -0.000000120 -0.000000480 -0.000000412 26 6 0.000000135 0.000000516 0.000000178 27 6 0.000000238 0.000000660 0.000000209 28 6 0.000000322 0.000000893 0.000000321 29 6 0.000000350 0.000000998 0.000000339 30 6 0.000000305 0.000000809 0.000000336 31 6 0.000000206 0.000000546 0.000000316 32 1 -0.000000135 -0.000000013 0.000000891 33 1 0.000000031 0.000000381 0.000000772 34 1 0.000000076 0.000000089 -0.000000157 35 1 0.000000070 0.000000176 -0.000000136 36 1 -0.000000210 -0.000000721 -0.000000481 37 1 -0.000000323 -0.000000936 -0.000000426 38 1 -0.000000410 -0.000001171 -0.000000471 39 1 -0.000000133 -0.000000507 -0.000000428 40 1 -0.000000068 -0.000000266 -0.000000366 41 1 0.000000225 0.000000607 0.000000141 42 1 0.000000427 0.000001178 0.000000423 43 1 0.000000298 0.000000875 0.000000399 44 1 -0.000000028 0.000000096 0.000000333 45 1 -0.000000114 -0.000000133 0.000000234 46 1 0.000000186 0.000000313 -0.000000429 47 1 0.000000191 0.000000261 -0.000000560 48 1 0.000000267 0.000000512 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001178 RMS 0.000000451 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 0.000000027 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= 3.55D-11 DEPred=-7.89D-12 R=-4.50D+00 Trust test=-4.50D+00 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.16111157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.022581D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974690 6.690761 2 9 0 -2.005712 10.809889 2.800686 3 9 0 2.376881 9.376344 -0.045207 4 8 0 1.082203 8.429155 4.468245 5 7 0 1.113726 11.197463 5.094417 6 7 0 2.110730 10.925701 5.960573 7 7 0 2.709674 12.600567 4.564307 8 7 0 -0.487484 7.381427 6.489831 9 7 0 3.762025 4.214168 11.976209 10 6 0 3.041272 11.791811 5.602527 11 6 0 1.488461 12.192837 4.270743 12 6 0 -0.111223 10.433394 5.111895 13 6 0 -0.056026 9.193827 4.178893 14 6 0 -1.351086 8.339119 4.375555 15 6 0 -1.359638 7.114140 3.454089 16 6 0 -1.472871 7.892051 5.805472 17 6 0 -2.183146 7.278341 8.048180 18 6 0 -0.863339 7.033938 7.768628 19 6 0 2.979137 4.695372 11.264642 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114190 6.366095 10.060064 22 6 0 0.815954 5.792537 10.910349 23 6 0 2.015209 5.286092 10.390445 24 6 0 2.268735 5.363320 9.014990 25 6 0 1.329043 5.936210 8.173048 26 6 0 0.063084 9.648903 2.729764 27 6 0 1.179771 9.297355 1.971189 28 6 0 1.290967 9.730392 0.659123 29 6 0 0.322971 10.513904 0.051133 30 6 0 -0.795760 10.871925 0.795769 31 6 0 -0.904814 10.438426 2.106544 32 1 0 3.992244 11.844985 6.115377 33 1 0 0.847747 12.585384 3.493330 34 1 0 0.913499 7.994714 5.326202 35 1 0 -2.211899 8.970714 4.138447 36 1 0 -2.733202 7.070675 8.954774 37 1 0 -1.027597 6.774989 10.479589 38 1 0 0.624865 5.741253 11.976802 39 1 0 3.197445 4.972047 8.613624 40 1 0 1.520218 5.990328 7.107175 41 1 0 1.956272 8.687226 2.415415 42 1 0 0.444781 10.833873 -0.977526 43 1 0 -1.585664 11.482755 0.372738 44 1 0 -0.939444 11.086310 4.830999 45 1 0 -0.257529 10.108589 6.143625 46 1 0 -0.475116 6.499509 3.636288 47 1 0 -2.250845 6.507580 3.634407 48 1 0 -1.360417 7.421572 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436663 3.891312 5.597122 2.838418 0.000000 6 N 5.915079 5.190702 6.208118 3.085069 1.348369 7 N 7.622598 5.343384 5.635067 4.478679 2.190152 8 N 2.553890 5.260147 7.408846 2.765585 4.367286 9 N 9.343900 12.687022 13.156030 9.017598 10.155735 10 C 7.197946 5.855470 6.178413 4.053641 2.080111 11 C 6.593032 4.035202 5.229660 3.790693 1.345227 12 C 4.083233 3.012063 5.822690 2.419819 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875091 2.436718 3.842160 15 C 3.713294 3.808268 5.596804 2.953027 5.047944 16 C 1.735557 4.222136 7.159201 2.933439 4.256974 17 C 1.713547 6.327677 9.523569 4.980242 5.912157 18 C 2.541054 6.343758 8.777351 4.077289 5.328708 19 C 8.184604 11.570418 12.255076 7.983138 9.155797 20 C 3.980310 7.628428 9.477669 4.755232 6.038314 21 C 4.696554 8.719158 10.834368 6.079145 7.036160 22 C 6.070422 9.944960 11.632040 6.965869 7.945247 23 C 6.760362 10.211982 11.214446 6.769179 7.987796 24 C 6.292555 9.303418 9.909754 5.610712 7.123354 25 C 4.977691 7.983458 8.970630 4.472278 6.099600 26 C 5.258510 2.373359 3.623314 2.355569 3.015538 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030660 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150463 30 C 6.916895 2.342547 3.606890 4.793846 4.714922 31 C 5.596669 1.353438 4.065411 3.682803 3.684838 32 H 7.980655 6.930662 6.830547 4.780091 3.122100 33 H 6.782824 3.431380 5.015718 4.275473 2.135545 34 H 4.110056 4.777576 5.736063 0.976365 3.217362 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237662 10.603240 6.044148 6.836050 37 H 4.420603 8.729414 11.363487 6.582080 7.289967 38 H 6.768008 10.807965 12.681173 7.988266 8.796387 39 H 7.118212 9.743895 9.749180 5.797414 7.448658 40 H 4.920740 7.362486 7.959619 3.619901 5.597382 41 H 6.556614 4.511258 2.589683 2.246043 3.766727 42 H 8.865273 4.503374 2.593573 5.987103 6.119492 43 H 7.356767 2.554236 4.507039 5.763260 5.446315 44 H 4.151768 2.309871 6.139981 3.358440 2.072981 45 H 3.489194 3.837083 6.765939 2.724386 2.041279 46 H 4.206826 4.649766 5.473889 2.615517 5.169268 47 H 3.464304 4.389196 6.571545 3.936616 5.953736 48 H 4.608591 3.471784 4.877945 3.352112 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416298 0.000000 9 N 9.162932 11.241682 7.628251 0.000000 10 C 1.320702 1.357182 5.717597 9.927940 0.000000 11 C 2.201903 1.320524 5.654943 11.322653 2.084633 12 C 2.428929 3.599160 3.369685 10.039901 3.467600 13 C 3.296757 4.404942 2.968398 10.008629 4.285967 14 C 4.602919 5.889425 2.476519 10.046346 5.720083 15 C 5.731833 6.920460 3.169830 10.357017 6.772327 16 C 4.697796 6.419057 1.303868 8.888699 5.968820 17 C 6.008220 8.025157 2.305287 7.756522 7.324424 18 C 5.221108 7.349928 1.377438 6.859215 6.524978 19 C 8.228261 10.366253 6.483145 1.162239 9.078703 20 C 5.608519 7.846400 2.461030 5.390397 6.827367 21 C 6.522737 8.777596 3.730524 4.829850 7.698375 22 C 7.247489 9.497773 4.874885 3.508082 8.313622 23 C 7.172034 9.376977 5.086127 2.591339 8.142564 24 C 6.347796 8.507688 4.248051 3.509883 7.318963 25 C 5.513720 7.703428 2.867341 4.832066 6.620225 26 C 4.032517 4.368329 4.425232 11.345274 4.659874 27 C 4.408331 4.469460 5.183497 11.515522 4.782689 28 C 5.496012 5.049861 6.532816 12.830094 5.634737 29 C 6.187661 5.515365 7.205976 13.918377 6.311908 30 C 5.926701 5.429378 6.685877 13.787726 6.218837 31 C 4.917772 4.876471 5.360281 12.567063 5.442899 32 H 2.099795 2.149816 6.334945 9.624537 1.081753 33 H 3.230629 2.148021 6.151669 12.269047 3.144841 34 H 3.229005 5.002061 1.921694 8.162673 4.361390 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876783 8.915200 3.348994 7.712112 8.177484 37 H 6.891953 9.104675 4.071567 5.633663 8.093821 38 H 8.079685 10.312211 5.833896 3.489092 9.114804 39 H 6.607997 8.650387 4.888181 3.492866 7.456560 40 H 5.101109 7.181660 2.519353 5.646940 6.183428 41 H 4.195566 4.527647 4.927263 10.708770 4.579668 42 H 7.135898 6.242024 8.279488 14.920585 7.138383 43 H 6.722911 6.104808 7.446188 14.699343 6.989617 44 H 3.256577 3.959818 4.084378 10.971972 4.115712 45 H 2.511937 4.184314 2.758650 9.215207 3.742741 46 H 5.628506 6.944567 2.986744 9.629664 6.651281 47 H 6.629795 7.911760 3.467923 10.535654 7.733246 48 H 6.080011 6.931681 4.176795 11.319270 6.978182 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374602 1.552438 0.000000 14 C 4.788022 2.542723 1.564091 0.000000 15 C 5.879776 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965393 2.519490 1.503118 2.479308 17 C 7.204305 4.782153 4.813015 3.912257 4.670203 18 C 6.661862 4.379521 4.266506 3.668016 4.343730 19 C 10.360923 8.962784 8.925030 8.915562 9.256356 20 C 7.374861 5.359818 5.279501 4.930517 5.474341 21 C 8.368731 6.405255 6.525919 6.142994 6.763846 22 C 9.246646 7.484602 7.592208 7.340618 7.878809 23 C 9.242908 7.673299 7.625208 7.538688 7.927445 24 C 8.352187 6.826712 6.592810 6.594153 6.866883 25 C 7.375553 5.627583 5.337019 5.232401 5.557436 26 C 3.298168 2.514032 1.523566 2.534569 2.995632 27 C 3.710399 3.580682 2.532167 3.620004 3.662515 28 C 4.375665 4.720968 3.806714 4.767384 4.656428 29 C 4.688528 5.079993 4.350247 5.121795 5.096046 30 C 4.363247 4.392021 3.848213 4.420222 4.637411 31 C 3.672803 3.108368 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212207 6.623386 7.622728 33 H 1.081194 2.858399 3.576236 4.862505 5.899882 34 H 4.366785 2.653892 1.922023 2.480058 3.073657 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123985 5.740241 5.872315 4.948580 5.669753 37 H 8.615881 6.560168 6.818615 6.309547 7.041514 38 H 10.087224 8.347751 8.555190 8.272379 8.857748 39 H 8.597735 7.282561 6.933639 7.070187 7.209463 40 H 6.820372 5.136495 4.617553 4.606838 4.785558 41 H 3.993795 3.820294 2.723205 3.860303 3.814276 42 H 5.520904 6.127853 5.434079 6.172877 6.060657 43 H 5.014868 5.072943 4.697424 5.095097 5.350758 44 H 2.726355 1.091399 2.187957 2.814948 4.224994 45 H 3.301554 1.091499 2.176595 2.730012 4.173125 46 H 6.055754 4.217260 2.780181 2.167488 1.092404 47 H 6.834434 4.708818 3.511356 2.171037 1.093014 48 H 5.861767 4.237485 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290042 6.760421 27 C 4.869611 7.232942 6.550393 10.525409 7.367877 28 C 6.123986 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868156 8.211952 7.959615 12.727803 9.090935 31 C 4.526454 6.850059 6.606925 11.486448 7.762235 32 H 6.751978 7.919937 7.032502 8.868950 7.123449 33 H 5.723517 7.622184 7.212804 11.277784 8.073479 34 H 2.436186 4.184682 3.169493 7.100534 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631995 2.674342 3.407062 40 H 3.777508 4.032291 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761657 6.903005 42 H 7.638113 10.050432 9.625273 13.927485 10.614803 43 H 6.513100 8.771915 8.661000 13.621290 9.867022 44 H 3.381927 5.137867 5.005714 9.878822 6.125895 45 H 2.550382 3.917351 3.530031 8.124268 4.475608 46 H 2.764064 4.794657 4.184802 8.566128 5.079882 47 H 2.689893 4.481076 4.392494 9.426414 5.577318 48 H 3.434239 5.704170 5.400074 10.234686 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033775 9.075259 9.029448 7.920555 6.709403 27 C 8.700374 9.608573 9.363336 8.141106 7.055681 28 C 10.083187 10.991814 10.722638 9.478812 8.417621 29 C 10.843161 11.851452 11.708760 10.519756 9.377259 30 C 10.324447 11.432521 11.452549 10.358160 9.126901 31 C 8.970365 10.102094 10.183128 9.140829 7.877978 32 H 7.901999 8.349413 8.074896 7.306861 6.800020 33 H 9.095432 10.057632 10.110036 9.201422 8.145117 34 H 5.110577 6.003482 5.847816 4.729488 3.537605 35 H 6.800733 8.070152 8.398355 7.541224 6.166400 36 H 2.928706 4.249049 5.271934 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253188 9.046736 8.670195 7.395970 6.411852 42 H 11.920649 12.917987 12.746563 11.537077 10.416431 43 H 11.053946 12.214237 12.317442 11.269091 10.005225 44 H 7.092573 8.250088 8.560370 7.781440 6.545140 45 H 5.418976 6.519381 6.815959 6.094615 4.903521 46 H 6.435290 7.421498 7.300187 6.144110 4.914722 47 H 6.773062 7.928169 8.083025 7.119453 5.808728 48 H 7.826870 8.928790 8.928322 7.816194 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632356 5.619138 6.445084 7.211823 7.222884 33 H 3.133951 3.638446 4.047240 4.051560 3.593590 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295014 8.309026 9.596138 10.023515 9.207201 37 H 8.337191 9.144817 10.514357 11.160476 10.517367 38 H 10.054503 10.633253 12.018602 12.848771 12.383759 39 H 8.143525 8.179318 9.463118 10.596746 10.577009 40 H 5.888135 6.118062 7.457749 8.466633 8.308285 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983710 4.921158 4.976792 4.043474 45 H 3.459559 4.486998 5.711448 6.133492 5.428807 46 H 3.321164 3.652279 4.735099 5.441107 5.223924 47 H 4.005067 4.724221 5.637665 5.959448 5.405798 48 H 2.663180 3.187431 3.925585 4.235472 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483080 0.000000 33 H 3.099044 4.160671 0.000000 34 H 4.432176 4.992600 4.943480 0.000000 35 H 2.826885 7.117659 4.779482 3.483023 0.000000 36 H 7.847484 8.722834 8.547666 5.226740 5.203740 37 H 9.140226 8.363612 9.278224 5.640300 6.814240 38 H 11.037452 9.107748 10.902344 7.027936 8.939601 39 H 9.436732 7.355965 9.471082 5.015981 8.079452 40 H 7.118474 6.432075 7.550289 2.749098 5.623589 41 H 3.368667 5.273172 4.193610 3.168537 4.519165 42 H 3.389583 7.994755 4.818581 6.929466 6.058258 43 H 2.135477 8.013873 4.107964 6.553552 4.569801 44 H 2.800644 5.152354 2.688984 3.638212 2.564082 45 H 4.101926 4.590908 3.792125 2.551069 3.022427 46 H 4.247331 7.394410 6.229629 2.649471 3.061933 47 H 4.426931 8.580166 6.823553 3.884174 2.514479 48 H 3.065671 7.872799 5.720522 3.745644 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306855 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761550 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808577 10.093142 7.332179 5.429181 42 H 11.086560 12.243689 13.920554 11.572740 9.485720 43 H 9.717749 11.163465 13.134138 11.540349 9.228537 44 H 6.028965 7.106464 9.059757 8.294957 6.099176 45 H 4.822908 5.523267 7.340177 6.664968 4.587907 46 H 5.806159 6.871091 8.446839 6.371398 4.035800 47 H 5.371783 6.958761 8.857343 7.538854 5.152531 48 H 6.700823 8.106801 9.918427 8.081797 5.696713 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976517 4.522263 0.000000 45 H 4.562974 7.192362 6.079096 1.773114 0.000000 46 H 3.491172 6.396890 6.059440 4.762528 4.399948 47 H 4.892507 6.874092 5.986094 4.910842 4.820451 48 H 3.549987 5.132953 4.547081 4.414827 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918076978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1973 190. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2432 611. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000004 -0.000000361 -0.000000333 2 9 0.000000192 0.000000402 0.000000168 3 9 0.000000381 0.000001064 0.000000317 4 8 0.000000106 0.000000247 -0.000000056 5 7 -0.000000130 0.000000163 0.000000475 6 7 -0.000000029 -0.000000155 0.000000681 7 7 -0.000000147 0.000000129 0.000000907 8 7 0.000000129 -0.000000299 -0.000000187 9 7 -0.000000348 -0.000001109 -0.000000500 10 6 -0.000000122 0.000000182 0.000000756 11 6 0.000000146 0.000000312 0.000000732 12 6 -0.000000057 0.000000045 0.000000320 13 6 0.000000140 0.000000192 0.000000132 14 6 0.000000101 0.000000097 -0.000000195 15 6 0.000000173 0.000000311 -0.000000403 16 6 -0.000000269 0.000000054 -0.000000320 17 6 -0.000000117 -0.000000504 -0.000000489 18 6 -0.000000210 -0.000000497 -0.000000187 19 6 -0.000000366 -0.000000960 -0.000000522 20 6 -0.000000196 -0.000000578 -0.000000442 21 6 -0.000000277 -0.000000856 -0.000000449 22 6 -0.000000374 -0.000000974 -0.000000465 23 6 -0.000000275 -0.000000855 -0.000000486 24 6 -0.000000171 -0.000000580 -0.000000434 25 6 -0.000000132 -0.000000465 -0.000000343 26 6 0.000000205 0.000000487 0.000000164 27 6 0.000000291 0.000000640 0.000000189 28 6 0.000000362 0.000000890 0.000000286 29 6 0.000000350 0.000000988 0.000000358 30 6 0.000000282 0.000000819 0.000000348 31 6 0.000000044 0.000000664 0.000000282 32 1 -0.000000164 -0.000000029 0.000000887 33 1 0.000000043 0.000000344 0.000000802 34 1 -0.000000023 0.000000027 0.000000013 35 1 0.000000097 0.000000172 -0.000000097 36 1 -0.000000217 -0.000000724 -0.000000527 37 1 -0.000000335 -0.000000975 -0.000000420 38 1 -0.000000422 -0.000001196 -0.000000489 39 1 -0.000000142 -0.000000478 -0.000000422 40 1 -0.000000037 -0.000000260 -0.000000390 41 1 0.000000225 0.000000599 0.000000165 42 1 0.000000426 0.000001175 0.000000427 43 1 0.000000310 0.000000868 0.000000389 44 1 -0.000000027 0.000000071 0.000000379 45 1 -0.000000095 -0.000000158 0.000000291 46 1 0.000000223 0.000000301 -0.000000424 47 1 0.000000195 0.000000260 -0.000000561 48 1 0.000000264 0.000000510 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001196 RMS 0.000000453 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 0.000000034 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= -1.32D-11 DEPred=-3.02D-12 R= 4.36D+00 Trust test= 4.36D+00 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.64289441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958422D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 -0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 -0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 -0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 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0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.150962D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974696 6.690765 2 9 0 -2.005713 10.809889 2.800684 3 9 0 2.376879 9.376338 -0.045207 4 8 0 1.082203 8.429158 4.468247 5 7 0 1.113727 11.197466 5.094414 6 7 0 2.110729 10.925709 5.960574 7 7 0 2.709679 12.600563 4.564297 8 7 0 -0.487484 7.381432 6.489834 9 7 0 3.762024 4.214159 11.976206 10 6 0 3.041274 11.791815 5.602524 11 6 0 1.488467 12.192833 4.270733 12 6 0 -0.111222 10.433398 5.111895 13 6 0 -0.056027 9.193830 4.178894 14 6 0 -1.351086 8.339122 4.375558 15 6 0 -1.359639 7.114141 3.454095 16 6 0 -1.472871 7.892057 5.805476 17 6 0 -2.183146 7.278346 8.048183 18 6 0 -0.863339 7.033942 7.768631 19 6 0 2.979136 4.695365 11.264639 20 6 0 0.124099 6.441115 8.680368 21 6 0 -0.114199 6.366075 10.060063 22 6 0 0.815946 5.792515 10.910347 23 6 0 2.015209 5.286088 10.390444 24 6 0 2.268743 5.363335 9.014992 25 6 0 1.329050 5.936227 8.173051 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297353 1.971189 28 6 0 1.290966 9.730388 0.659122 29 6 0 0.322970 10.513899 0.051131 30 6 0 -0.795762 10.871922 0.795766 31 6 0 -0.904815 10.438425 2.106542 32 1 0 3.992244 11.844991 6.115376 33 1 0 0.847755 12.585375 3.493315 34 1 0 0.913498 7.994718 5.326204 35 1 0 -2.211899 8.970717 4.138449 36 1 0 -2.733202 7.070680 8.954777 37 1 0 -1.027612 6.774954 10.479588 38 1 0 0.624850 5.741216 11.976798 39 1 0 3.197459 4.972076 8.613626 40 1 0 1.520232 5.990360 7.107180 41 1 0 1.956271 8.687225 2.415417 42 1 0 0.444780 10.833866 -0.977529 43 1 0 -1.585664 11.482751 0.372734 44 1 0 -0.939443 11.086314 4.830998 45 1 0 -0.257526 10.108594 6.143625 46 1 0 -0.475116 6.499512 3.636293 47 1 0 -2.250845 6.507581 3.634415 48 1 0 -1.360420 7.421572 2.405476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907969 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240740 4.790052 0.000000 5 N 5.436665 3.891314 5.597121 2.838416 0.000000 6 N 5.915079 5.190705 6.208123 3.085072 1.348369 7 N 7.622599 5.343385 5.635060 4.478674 2.190152 8 N 2.553890 5.260149 7.408846 2.765586 4.367287 9 N 9.343901 12.687027 13.156028 9.017599 10.155742 10 C 7.197947 5.855473 6.178415 4.053640 2.080111 11 C 6.593034 4.035204 5.229652 3.790687 1.345227 12 C 4.083234 3.012065 5.822690 2.419819 1.443817 13 C 4.030936 2.883121 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875091 2.436718 3.842160 15 C 3.713293 3.808269 5.596804 2.953027 5.047943 16 C 1.735557 4.222137 7.159201 2.933439 4.256974 17 C 1.713547 6.327680 9.523569 4.980243 5.912160 18 C 2.541054 6.343761 8.777351 4.077291 5.328711 19 C 8.184604 11.570422 12.255074 7.983139 9.155804 20 C 3.980310 7.628432 9.477669 4.755233 6.038319 21 C 4.696554 8.719168 10.834373 6.079152 7.036178 22 C 6.070422 9.944970 11.632044 6.965876 7.945265 23 C 6.760363 10.211986 11.214444 6.769180 7.987803 24 C 6.292556 9.303416 9.909747 5.610707 7.123347 25 C 4.977692 7.983456 8.970623 4.472272 6.099591 26 C 5.258510 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645483 3.656409 28 C 7.586999 4.076727 1.341878 4.030659 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150463 30 C 6.916897 2.342546 3.606890 4.793846 4.714923 31 C 5.596670 1.353438 4.065411 3.682804 3.684839 32 H 7.980654 6.930664 6.830551 4.780092 3.122100 33 H 6.782827 3.431380 5.015703 4.275464 2.135545 34 H 4.110055 4.777576 5.736062 0.976366 3.217362 35 H 2.840965 2.283568 6.222892 3.354573 4.114860 36 H 2.448668 7.237665 10.603240 6.044149 6.836054 37 H 4.420603 8.729431 11.363497 6.582092 7.289996 38 H 6.768007 10.807978 12.681180 7.988275 8.796413 39 H 7.118213 9.743888 9.749167 5.797404 7.448642 40 H 4.920742 7.362477 7.959606 3.619886 5.597359 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865273 4.503374 2.593572 5.987103 6.119492 43 H 7.356768 2.554236 4.507039 5.763261 5.446317 44 H 4.151769 2.309874 6.139982 3.358440 2.072981 45 H 3.489196 3.837086 6.765939 2.724384 2.041279 46 H 4.206826 4.649766 5.473888 2.615517 5.169267 47 H 3.464303 4.389197 6.571546 3.936616 5.953736 48 H 4.608590 3.471784 4.877946 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426368 6.416298 0.000000 9 N 9.162941 11.241689 7.628251 0.000000 10 C 1.320702 1.357182 5.717599 9.927948 0.000000 11 C 2.201904 1.320524 5.654943 11.322659 2.084632 12 C 2.428929 3.599160 3.369687 10.039907 3.467600 13 C 3.296759 4.404939 2.968399 10.008632 4.285968 14 C 4.602920 5.889424 2.476519 10.046346 5.720084 15 C 5.731836 6.920457 3.169829 10.357012 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968820 17 C 6.008222 8.025160 2.305286 7.756523 7.324426 18 C 5.221111 7.349931 1.377439 6.859216 6.524981 19 C 8.228269 10.366260 6.483145 1.162239 9.078712 20 C 5.608525 7.846404 2.461030 5.390397 6.827373 21 C 6.522758 8.777617 3.730526 4.829850 7.698397 22 C 7.247509 9.497793 4.874886 3.508083 8.313643 23 C 7.172042 9.376984 5.086127 2.591339 8.142572 24 C 6.347790 8.507677 4.248049 3.509883 7.318954 25 C 5.513710 7.703416 2.867339 4.832066 6.620214 26 C 4.032520 4.368326 4.425232 11.345276 4.659875 27 C 4.408335 4.469455 5.183498 11.515522 4.782691 28 C 5.496017 5.049856 6.532816 12.830093 5.634739 29 C 6.187665 5.515362 7.205976 13.918377 6.311911 30 C 5.926704 5.429377 6.685878 13.787728 6.218839 31 C 4.917776 4.876471 5.360282 12.567065 5.442901 32 H 2.099795 2.149816 6.334946 9.624547 1.081753 33 H 3.230629 2.148021 6.151668 12.269052 3.144841 34 H 3.229009 5.002058 1.921694 8.162674 4.361391 35 H 5.082052 6.130176 3.320910 10.942716 6.139864 36 H 6.876785 8.915205 3.348993 7.712114 8.177487 37 H 6.891983 9.104709 4.071571 5.633662 8.093854 38 H 8.079712 10.312242 5.833898 3.489092 9.114835 39 H 6.607980 8.650364 4.888179 3.492866 7.456539 40 H 5.101084 7.181631 2.519349 5.646940 6.183400 41 H 4.195570 4.527640 4.927262 10.708769 4.579669 42 H 7.135902 6.242021 8.279488 14.920585 7.138385 43 H 6.722915 6.104808 7.446189 14.699345 6.989620 44 H 3.256576 3.959820 4.084379 10.971977 4.115713 45 H 2.511935 4.184315 2.758651 9.215213 3.742740 46 H 5.628508 6.944562 2.986743 9.629659 6.651281 47 H 6.629796 7.911758 3.467921 10.535647 7.733247 48 H 6.080014 6.931678 4.176794 11.319266 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788020 2.542724 1.564091 0.000000 15 C 5.879772 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204308 4.782156 4.813016 3.912256 4.670201 18 C 6.661865 4.379524 4.266508 3.668016 4.343728 19 C 10.360929 8.962790 8.925032 8.915562 9.256352 20 C 7.374865 5.359822 5.279503 4.930517 5.474338 21 C 8.368751 6.405271 6.525928 6.142997 6.763841 22 C 9.246665 7.484616 7.592215 7.340620 7.878804 23 C 9.242913 7.673304 7.625210 7.538688 7.927441 24 C 8.352177 6.826708 6.592806 6.594150 6.866881 25 C 7.375542 5.627576 5.337013 5.232399 5.557435 26 C 3.298163 2.514032 1.523567 2.534569 2.995632 27 C 3.710391 3.580683 2.532167 3.620004 3.662515 28 C 4.375658 4.720968 3.806714 4.767384 4.656428 29 C 4.688523 5.079994 4.350247 5.121795 5.096046 30 C 4.363244 4.392022 3.848214 4.420222 4.637411 31 C 3.672801 3.108369 2.562050 3.123245 3.615747 32 H 3.129313 4.453988 5.212208 6.623387 7.622730 33 H 1.081193 2.858399 3.576229 4.862501 5.899875 34 H 4.366782 2.653892 1.922022 2.480057 3.073656 35 H 4.908384 2.738589 2.167764 1.093678 2.154428 36 H 8.123990 5.740243 5.872316 4.948580 5.669751 37 H 8.615913 6.560192 6.818628 6.309552 7.041509 38 H 10.087251 8.347771 8.555200 8.272382 8.857742 39 H 8.597715 7.282550 6.933630 7.070183 7.209462 40 H 6.820346 5.136477 4.617540 4.606833 4.785559 41 H 3.993786 3.820293 2.723204 3.860303 3.814276 42 H 5.520899 6.127853 5.434079 6.172877 6.060657 43 H 5.014868 5.072944 4.697425 5.095098 5.350759 44 H 2.726358 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176595 2.730012 4.173125 46 H 6.055748 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861763 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608066 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719759 3.026622 2.501583 3.716315 1.402132 22 C 5.975489 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941791 3.762217 2.451888 2.423444 25 C 4.157096 3.761967 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752084 10.290044 6.760423 27 C 4.869611 7.232942 6.550394 10.525409 7.367877 28 C 6.123987 8.525268 7.902972 11.860791 8.747644 29 C 6.573552 8.983444 8.548523 12.909428 9.544153 30 C 5.868157 8.211953 7.959617 12.727804 9.090937 31 C 4.526454 6.850061 6.606927 11.486451 7.762238 32 H 6.751978 7.919939 7.032505 8.868959 7.123454 33 H 5.723516 7.622188 7.212807 11.277789 8.073483 34 H 2.436185 4.184682 3.169494 7.100535 3.779848 35 H 2.118643 4.260395 4.329889 9.798371 5.699544 36 H 3.490157 1.080555 2.214651 6.603665 2.938677 37 H 4.826334 2.738684 2.728250 4.582033 2.162193 38 H 6.863802 5.067704 4.646990 2.672758 3.406914 39 H 6.182554 5.881284 4.631996 2.674342 3.407062 40 H 3.777506 4.032295 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761656 6.903005 42 H 7.638113 10.050432 9.625275 13.927485 10.614804 43 H 6.513101 8.771917 8.661002 13.621293 9.867024 44 H 3.381927 5.137869 5.005717 9.878827 6.125899 45 H 2.550382 3.917354 3.530035 8.124274 4.475612 46 H 2.764064 4.794656 4.184800 8.566123 5.079878 47 H 2.689893 4.481073 4.392491 9.426407 5.577313 48 H 3.434239 5.704168 5.400072 10.234682 6.522220 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033783 9.075266 9.029450 7.920550 6.709397 27 C 8.700381 9.608579 9.363336 8.141100 7.055675 28 C 10.083193 10.991819 10.722638 9.478806 8.417615 29 C 10.843168 11.851458 11.708761 10.519750 9.377253 30 C 10.324455 11.432528 11.452551 10.358155 9.126897 31 C 8.970374 10.102102 10.183130 9.140825 7.877974 32 H 7.902021 8.349435 8.074904 7.306852 6.800008 33 H 9.095451 10.057649 10.110041 9.201412 8.145106 34 H 5.110583 6.003487 5.847817 4.729484 3.537599 35 H 6.800736 8.070155 8.398355 7.541222 6.166398 36 H 2.928704 4.249048 5.271936 5.285651 4.289519 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253193 9.046740 8.670194 7.395963 6.411844 42 H 11.920656 12.917993 12.746564 11.537071 10.416425 43 H 11.053955 12.214245 12.317444 11.269087 10.005221 44 H 7.092587 8.250101 8.560375 7.781436 6.545133 45 H 5.418992 6.519395 6.815964 6.094610 4.903513 46 H 6.435285 7.421492 7.300183 6.144108 4.914721 47 H 6.773052 7.928159 8.083018 7.119451 5.808728 48 H 7.826867 8.928786 8.928318 7.816192 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395915 2.380307 2.723563 2.395385 1.384899 32 H 5.632359 5.619142 6.445088 7.211827 7.222888 33 H 3.133941 3.638432 4.047226 4.051549 3.593583 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995286 5.051054 4.097994 36 H 7.295014 8.309027 9.596138 10.023516 9.207202 37 H 8.337204 9.144828 10.514369 11.160489 10.517381 38 H 10.054514 10.633262 12.018610 12.848781 12.383770 39 H 8.143516 8.179307 9.463106 10.596736 10.576999 40 H 5.888123 6.118049 7.457736 8.466621 8.308274 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976794 4.043477 45 H 3.459559 4.486998 5.711448 6.133493 5.428808 46 H 3.321163 3.652278 4.735098 5.441106 5.223924 47 H 4.005067 4.724221 5.637665 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483083 0.000000 33 H 3.099038 4.160671 0.000000 34 H 4.432177 4.992602 4.943474 0.000000 35 H 2.826885 7.117660 4.779481 3.483022 0.000000 36 H 7.847486 8.722836 8.547671 5.226740 5.203740 37 H 9.140241 8.363646 9.278255 5.640310 6.814247 38 H 11.037464 9.107781 10.902371 7.027944 8.939605 39 H 9.436724 7.355943 9.471062 5.015973 8.079449 40 H 7.118463 6.432046 7.550263 2.749082 5.623584 41 H 3.368667 5.273175 4.193596 3.168536 4.519165 42 H 3.389583 7.994759 4.818570 6.929466 6.058258 43 H 2.135477 8.013877 4.107960 6.553553 4.569802 44 H 2.800646 5.152354 2.688989 3.638212 2.564082 45 H 4.101927 4.590906 3.792128 2.551068 3.022427 46 H 4.247331 7.394411 6.229620 2.649469 3.061933 47 H 4.426932 8.580167 6.823548 3.884172 2.514480 48 H 3.065671 7.872801 5.720515 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306846 0.000000 38 H 4.709204 2.457821 0.000000 39 H 6.300259 4.958166 4.303582 0.000000 40 H 4.761555 4.298864 4.957516 2.473736 0.000000 41 H 8.207777 8.808586 10.093149 7.332167 5.429167 42 H 11.086561 12.243702 13.920564 11.572729 9.485708 43 H 9.717751 11.163480 13.134150 11.540340 9.228527 44 H 6.028966 7.106487 9.059776 8.294946 6.099160 45 H 4.822911 5.523293 7.340197 6.664957 4.587888 46 H 5.806157 6.871085 8.446832 6.371398 4.035803 47 H 5.371779 6.958749 8.857330 7.538855 5.152537 48 H 6.700821 8.106797 9.918422 8.081795 5.696713 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976520 4.522266 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491170 6.396889 6.059440 4.762528 4.399947 47 H 4.892507 6.874093 5.986096 4.910843 4.820451 48 H 3.549988 5.132954 4.547081 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656038 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9916813982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000018 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2862 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3103 757. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000184 -0.000000263 -0.000000393 2 9 0.000000129 0.000000417 0.000000282 3 9 0.000000425 0.000001055 0.000000290 4 8 0.000000024 0.000000127 0.000000169 5 7 0.000000060 0.000000022 0.000000604 6 7 -0.000000199 0.000000089 0.000000433 7 7 0.000000071 0.000000381 0.000000912 8 7 -0.000000272 -0.000000103 -0.000000366 9 7 -0.000000409 -0.000001065 -0.000000555 10 6 -0.000000091 -0.000000135 0.000000886 11 6 -0.000000232 0.000000144 0.000000820 12 6 0.000000012 0.000000056 0.000000330 13 6 0.000000010 0.000000272 0.000000054 14 6 0.000000079 0.000000229 -0.000000115 15 6 0.000000216 0.000000306 -0.000000374 16 6 0.000000333 -0.000000325 -0.000000152 17 6 -0.000000210 -0.000000589 -0.000000336 18 6 -0.000000011 -0.000000410 -0.000000591 19 6 -0.000000264 -0.000001032 -0.000000432 20 6 -0.000000186 -0.000000604 -0.000000350 21 6 -0.000000302 -0.000000847 -0.000000431 22 6 -0.000000317 -0.000000975 -0.000000437 23 6 -0.000000319 -0.000000829 -0.000000453 24 6 -0.000000199 -0.000000599 -0.000000465 25 6 -0.000000138 -0.000000466 -0.000000447 26 6 0.000000164 0.000000497 0.000000175 27 6 0.000000172 0.000000685 0.000000246 28 6 0.000000299 0.000000904 0.000000329 29 6 0.000000355 0.000000992 0.000000347 30 6 0.000000306 0.000000808 0.000000338 31 6 0.000000327 0.000000486 0.000000292 32 1 -0.000000108 0.000000003 0.000000885 33 1 0.000000028 0.000000409 0.000000749 34 1 0.000000090 0.000000080 -0.000000154 35 1 0.000000075 0.000000161 -0.000000131 36 1 -0.000000243 -0.000000725 -0.000000445 37 1 -0.000000329 -0.000000925 -0.000000419 38 1 -0.000000404 -0.000001158 -0.000000472 39 1 -0.000000136 -0.000000519 -0.000000429 40 1 -0.000000079 -0.000000280 -0.000000336 41 1 0.000000227 0.000000607 0.000000136 42 1 0.000000426 0.000001179 0.000000425 43 1 0.000000295 0.000000881 0.000000392 44 1 -0.000000012 0.000000082 0.000000352 45 1 -0.000000100 -0.000000110 0.000000175 46 1 0.000000158 0.000000325 -0.000000439 47 1 0.000000198 0.000000259 -0.000000569 48 1 0.000000265 0.000000504 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001179 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000045 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 3.41D-11 DEPred=-4.15D-12 R=-8.22D+00 Trust test=-8.22D+00 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-3.00419362D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 -0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 -0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 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2.09598 A59 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A64 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A65 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A66 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A67 2.14050 -0.00000 0.00000 -0.00000 -0.00000 2.14049 A68 2.04295 0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A71 2.10228 -0.00000 0.00000 -0.00000 -0.00000 2.10228 A72 2.07068 0.00000 0.00000 -0.00000 -0.00000 2.07068 A73 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A74 2.13632 -0.00000 0.00000 0.00000 0.00000 2.13632 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A78 2.08234 -0.00000 0.00000 -0.00000 -0.00000 2.08234 A79 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A80 2.08079 0.00000 0.00000 -0.00000 -0.00000 2.08079 A81 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A82 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 A83 2.14719 0.00000 0.00000 0.00000 0.00000 2.14719 A84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14275 -0.00000 0.00000 -0.00000 -0.00000 3.14275 D1 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D2 3.11769 0.00000 0.00000 0.00000 0.00000 3.11769 D3 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D4 -3.11195 -0.00000 0.00000 0.00000 0.00000 -3.11194 D5 1.26012 -0.00000 0.00000 -0.00000 -0.00000 1.26012 D6 -0.84643 0.00000 0.00000 -0.00000 -0.00000 -0.84643 D7 -2.94459 -0.00000 0.00000 -0.00000 -0.00000 -2.94459 D8 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D9 3.10943 -0.00000 0.00000 0.00000 0.00000 3.10943 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D12 -3.10670 -0.00000 0.00000 -0.00000 -0.00000 -3.10670 D13 0.04431 -0.00000 0.00000 -0.00000 -0.00000 0.04431 D14 -1.57247 0.00000 0.00000 0.00001 0.00001 -1.57246 D15 2.56492 0.00000 0.00000 0.00001 0.00001 2.56493 D16 0.52384 0.00000 0.00000 0.00001 0.00001 0.52385 D17 1.52623 0.00000 0.00000 0.00001 0.00001 1.52624 D18 -0.61957 0.00000 0.00000 0.00001 0.00001 -0.61956 D19 -2.66065 0.00000 0.00000 0.00001 0.00001 -2.66063 D20 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00333 0.00000 0.00000 -0.00000 -0.00000 0.00333 D25 3.13508 0.00000 0.00000 0.00000 0.00000 3.13508 D26 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01333 0.00000 0.00000 0.00000 0.00000 0.01333 D29 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D30 0.91530 0.00000 0.00000 0.00000 0.00000 0.91530 D31 3.03274 -0.00000 0.00000 0.00000 0.00000 3.03274 D32 -1.13711 0.00000 0.00000 0.00000 0.00000 -1.13711 D33 3.04566 0.00000 0.00000 -0.00000 -0.00000 3.04566 D34 -1.12008 -0.00000 0.00000 -0.00000 -0.00000 -1.12008 D35 0.99325 0.00000 0.00000 -0.00000 -0.00000 0.99325 D36 -1.14883 -0.00000 0.00000 -0.00000 -0.00000 -1.14883 D37 0.96861 -0.00000 0.00000 -0.00000 -0.00000 0.96861 D38 3.08195 0.00000 0.00000 -0.00000 -0.00000 3.08195 D39 -1.04907 -0.00000 0.00000 0.00000 0.00000 -1.04907 D40 1.07927 0.00000 0.00000 0.00000 0.00000 1.07927 D41 -3.13973 -0.00000 0.00000 0.00000 0.00000 -3.13973 D42 3.12177 -0.00000 0.00000 -0.00000 -0.00000 3.12177 D43 -1.03307 0.00000 0.00000 -0.00000 -0.00000 -1.03307 D44 1.03112 -0.00000 0.00000 -0.00000 -0.00000 1.03112 D45 1.01597 0.00000 0.00000 0.00000 0.00000 1.01597 D46 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D47 -1.07469 -0.00000 0.00000 0.00000 0.00000 -1.07469 D48 -0.01481 -0.00000 0.00000 -0.00000 -0.00000 -0.01481 D49 -3.13958 0.00000 0.00000 -0.00000 -0.00000 -3.13958 D50 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 D51 -1.05800 0.00000 0.00000 0.00000 0.00000 -1.05800 D52 -2.11352 -0.00000 0.00000 -0.00000 -0.00000 -2.11352 D53 1.04489 -0.00000 0.00000 -0.00000 -0.00000 1.04489 D54 1.00530 -0.00000 0.00000 0.00000 0.00000 1.00530 D55 3.10089 -0.00000 0.00000 0.00000 0.00000 3.10089 D56 -1.09044 -0.00000 0.00000 0.00000 0.00000 -1.09044 D57 -1.13255 0.00000 0.00000 0.00000 0.00000 -1.13255 D58 0.96304 0.00000 0.00000 0.00000 0.00000 0.96304 D59 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D60 3.08475 -0.00000 0.00000 0.00000 0.00000 3.08475 D61 -1.10285 -0.00000 0.00000 0.00000 0.00000 -1.10285 D62 0.98900 -0.00000 0.00000 0.00000 0.00000 0.98900 D63 2.36158 -0.00000 0.00000 -0.00000 -0.00000 2.36158 D64 -0.80685 -0.00000 0.00000 0.00000 0.00000 -0.80684 D65 -1.77325 -0.00000 0.00000 -0.00000 -0.00000 -1.77326 D66 1.34150 0.00000 0.00000 0.00000 0.00000 1.34151 D67 0.30085 -0.00000 0.00000 -0.00000 -0.00000 0.30085 D68 -2.86758 0.00000 0.00000 0.00000 0.00000 -2.86757 D69 -0.01272 0.00000 0.00000 -0.00000 -0.00000 -0.01272 D70 -3.13872 -0.00000 0.00000 -0.00000 -0.00000 -3.13872 D71 3.10374 0.00000 0.00000 -0.00000 -0.00000 3.10374 D72 -0.02226 -0.00000 0.00000 -0.00000 -0.00000 -0.02226 D73 2.87519 -0.00000 0.00000 -0.00002 -0.00002 2.87517 D74 -0.26812 -0.00000 0.00000 -0.00002 -0.00002 -0.26814 D75 -0.28279 -0.00000 0.00000 -0.00002 -0.00002 -0.28281 D76 2.85708 -0.00000 0.00000 -0.00002 -0.00002 2.85706 D77 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D78 -0.03126 -0.00000 0.00000 -0.00000 -0.00000 -0.03126 D79 -0.01059 0.00000 0.00000 -0.00000 -0.00000 -0.01059 D80 3.11204 -0.00000 0.00000 -0.00000 -0.00000 3.11204 D81 -3.13241 0.00000 0.00000 0.00000 0.00000 -3.13240 D82 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D83 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D84 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D85 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 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 0.000015 0.000004 NO Predicted change in Energy=-8.011099D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974688 6.690759 2 9 0 -2.005712 10.809888 2.800687 3 9 0 2.376881 9.376347 -0.045206 4 8 0 1.082204 8.429154 4.468245 5 7 0 1.113725 11.197462 5.094418 6 7 0 2.110731 10.925698 5.960572 7 7 0 2.709671 12.600569 4.564310 8 7 0 -0.487484 7.381426 6.489830 9 7 0 3.762025 4.214170 11.976210 10 6 0 3.041272 11.791810 5.602527 11 6 0 1.488458 12.192839 4.270747 12 6 0 -0.111224 10.433392 5.111896 13 6 0 -0.056026 9.193826 4.178893 14 6 0 -1.351086 8.339118 4.375554 15 6 0 -1.359637 7.114139 3.454088 16 6 0 -1.472871 7.892049 5.805471 17 6 0 -2.183146 7.278339 8.048179 18 6 0 -0.863339 7.033937 7.768627 19 6 0 2.979137 4.695373 11.264643 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114187 6.366102 10.060064 22 6 0 0.815957 5.792545 10.910350 23 6 0 2.015209 5.286093 10.390445 24 6 0 2.268732 5.363313 9.014989 25 6 0 1.329040 5.936203 8.173047 26 6 0 0.063085 9.648904 2.729764 27 6 0 1.179772 9.297356 1.971189 28 6 0 1.290967 9.730394 0.659123 29 6 0 0.322972 10.513906 0.051133 30 6 0 -0.795760 10.871926 0.795770 31 6 0 -0.904814 10.438426 2.106544 32 1 0 3.992244 11.844983 6.115376 33 1 0 0.847743 12.585388 3.493335 34 1 0 0.913500 7.994713 5.326201 35 1 0 -2.211899 8.970713 4.138446 36 1 0 -2.733201 7.070673 8.954773 37 1 0 -1.027591 6.775002 10.479590 38 1 0 0.624871 5.741268 11.976804 39 1 0 3.197440 4.972034 8.613623 40 1 0 1.520213 5.990315 7.107173 41 1 0 1.956273 8.687227 2.415415 42 1 0 0.444781 10.833876 -0.977525 43 1 0 -1.585663 11.482756 0.372739 44 1 0 -0.939444 11.086308 4.830999 45 1 0 -0.257529 10.108587 6.143625 46 1 0 -0.475115 6.499508 3.636286 47 1 0 -2.250844 6.507579 3.634405 48 1 0 -1.360416 7.421572 2.405470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436663 3.891311 5.597121 2.838418 0.000000 6 N 5.915079 5.190702 6.208115 3.085067 1.348369 7 N 7.622597 5.343383 5.635069 4.478681 2.190152 8 N 2.553890 5.260147 7.408846 2.765585 4.367285 9 N 9.343900 12.687021 13.156031 9.017598 10.155734 10 C 7.197946 5.855469 6.178412 4.053641 2.080111 11 C 6.593032 4.035202 5.229663 3.790696 1.345227 12 C 4.083233 3.012062 5.822689 2.419819 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875092 2.436718 3.842160 15 C 3.713294 3.808268 5.596804 2.953027 5.047944 16 C 1.735558 4.222135 7.159201 2.933439 4.256974 17 C 1.713547 6.327677 9.523569 4.980242 5.912156 18 C 2.541054 6.343757 8.777352 4.077289 5.328706 19 C 8.184603 11.570417 12.255077 7.983138 9.155795 20 C 3.980310 7.628427 9.477670 4.755232 6.038313 21 C 4.696554 8.719154 10.834366 6.079143 7.036153 22 C 6.070422 9.944957 11.632039 6.965867 7.945241 23 C 6.760362 10.211980 11.214446 6.769179 7.987795 24 C 6.292555 9.303419 9.909757 5.610715 7.123357 25 C 4.977691 7.983460 8.970633 4.472281 6.099604 26 C 5.258510 2.373359 3.623314 2.355569 3.015538 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030660 4.674992 29 C 7.831495 3.615303 2.349865 4.943025 5.150462 30 C 6.916895 2.342547 3.606890 4.793846 4.714922 31 C 5.596668 1.353438 4.065411 3.682803 3.684837 32 H 7.980655 6.930661 6.830544 4.780090 3.122100 33 H 6.782823 3.431380 5.015724 4.275477 2.135545 34 H 4.110056 4.777576 5.736063 0.976365 3.217362 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237662 10.603241 6.044148 6.836049 37 H 4.420603 8.729408 11.363483 6.582076 7.289956 38 H 6.768008 10.807960 12.681170 7.988263 8.796378 39 H 7.118212 9.743898 9.749185 5.797418 7.448666 40 H 4.920739 7.362490 7.959625 3.619908 5.597392 41 H 6.556614 4.511258 2.589683 2.246043 3.766727 42 H 8.865272 4.503374 2.593573 5.987103 6.119492 43 H 7.356766 2.554236 4.507039 5.763260 5.446315 44 H 4.151768 2.309870 6.139980 3.358440 2.072980 45 H 3.489194 3.837082 6.765939 2.724386 2.041280 46 H 4.206826 4.649766 5.473891 2.615517 5.169268 47 H 3.464305 4.389196 6.571546 3.936616 5.953736 48 H 4.608591 3.471784 4.877946 3.352112 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416298 0.000000 9 N 9.162930 11.241681 7.628251 0.000000 10 C 1.320702 1.357182 5.717597 9.927938 0.000000 11 C 2.201903 1.320524 5.654943 11.322652 2.084633 12 C 2.428929 3.599160 3.369684 10.039900 3.467600 13 C 3.296755 4.404943 2.968398 10.008629 4.285967 14 C 4.602918 5.889426 2.476519 10.046346 5.720083 15 C 5.731832 6.920461 3.169830 10.357018 6.772326 16 C 4.697796 6.419057 1.303868 8.888699 5.968820 17 C 6.008220 8.025156 2.305287 7.756521 7.324423 18 C 5.221107 7.349927 1.377438 6.859215 6.524977 19 C 8.228259 10.366252 6.483145 1.162239 9.078702 20 C 5.608518 7.846399 2.461030 5.390397 6.827366 21 C 6.522730 8.777588 3.730523 4.829850 7.698368 22 C 7.247482 9.497766 4.874884 3.508083 8.313614 23 C 7.172033 9.376976 5.086127 2.591339 8.142563 24 C 6.347800 8.507694 4.248051 3.509883 7.318968 25 C 5.513724 7.703435 2.867342 4.832066 6.620231 26 C 4.032515 4.368330 4.425231 11.345274 4.659873 27 C 4.408328 4.469462 5.183497 11.515523 4.782688 28 C 5.496010 5.049863 6.532816 12.830094 5.634736 29 C 6.187659 5.515366 7.205976 13.918377 6.311907 30 C 5.926699 5.429379 6.685877 13.787726 6.218836 31 C 4.917771 4.876471 5.360280 12.567062 5.442898 32 H 2.099795 2.149816 6.334945 9.624536 1.081753 33 H 3.230629 2.148021 6.151669 12.269047 3.144841 34 H 3.229003 5.002062 1.921694 8.162673 4.361390 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876783 8.915199 3.348994 7.712111 8.177483 37 H 6.891942 9.104663 4.071566 5.633663 8.093809 38 H 8.079675 10.312200 5.833896 3.489092 9.114794 39 H 6.608005 8.650398 4.888182 3.492866 7.456570 40 H 5.101119 7.181673 2.519355 5.646940 6.183440 41 H 4.195563 4.527650 4.927263 10.708771 4.579667 42 H 7.135896 6.242024 8.279488 14.920585 7.138381 43 H 6.722910 6.104807 7.446188 14.699342 6.989616 44 H 3.256577 3.959817 4.084378 10.971971 4.115712 45 H 2.511938 4.184314 2.758649 9.215206 3.742742 46 H 5.628505 6.944569 2.986744 9.629666 6.651282 47 H 6.629794 7.911761 3.467924 10.535655 7.733246 48 H 6.080009 6.931682 4.176795 11.319271 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374603 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965393 2.519490 1.503118 2.479308 17 C 7.204303 4.782152 4.813014 3.912257 4.670203 18 C 6.661861 4.379519 4.266505 3.668016 4.343730 19 C 10.360922 8.962783 8.925029 8.915562 9.256357 20 C 7.374860 5.359817 5.279501 4.930517 5.474342 21 C 8.368724 6.405250 6.525916 6.142993 6.763847 22 C 9.246640 7.484597 7.592205 7.340617 7.878811 23 C 9.242907 7.673297 7.625207 7.538688 7.927446 24 C 8.352191 6.826715 6.592812 6.594154 6.866883 25 C 7.375559 5.627586 5.337021 5.232402 5.557436 26 C 3.298170 2.514032 1.523566 2.534569 2.995633 27 C 3.710401 3.580682 2.532167 3.620004 3.662516 28 C 4.375668 4.720967 3.806714 4.767384 4.656428 29 C 4.688530 5.079993 4.350247 5.121795 5.096046 30 C 4.363248 4.392021 3.848213 4.420222 4.637411 31 C 3.672804 3.108367 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212206 6.623386 7.622728 33 H 1.081194 2.858399 3.576238 4.862506 5.899885 34 H 4.366787 2.653892 1.922023 2.480059 3.073658 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123983 5.740240 5.872315 4.948580 5.669754 37 H 8.615869 6.560159 6.818609 6.309545 7.041516 38 H 10.087214 8.347744 8.555186 8.272378 8.857750 39 H 8.597745 7.282566 6.933643 7.070188 7.209463 40 H 6.820384 5.136502 4.617558 4.606840 4.785557 41 H 3.993799 3.820294 2.723205 3.860303 3.814277 42 H 5.520906 6.127852 5.434079 6.172877 6.060657 43 H 5.014868 5.072942 4.697424 5.095097 5.350758 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055756 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290042 6.760421 27 C 4.869611 7.232942 6.550393 10.525409 7.367877 28 C 6.123986 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983443 8.548522 12.909428 9.544152 30 C 5.868156 8.211951 7.959615 12.727802 9.090935 31 C 4.526453 6.850059 6.606924 11.486448 7.762235 32 H 6.751978 7.919937 7.032502 8.868949 7.123448 33 H 5.723517 7.622182 7.212803 11.277783 8.073478 34 H 2.436187 4.184683 3.169493 7.100534 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826330 2.738688 2.728249 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182557 5.881281 4.631995 2.674342 3.407062 40 H 3.777509 4.032290 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761658 6.903006 42 H 7.638113 10.050432 9.625273 13.927485 10.614803 43 H 6.513100 8.771914 8.660999 13.621290 9.867021 44 H 3.381927 5.137866 5.005713 9.878820 6.125894 45 H 2.550381 3.917350 3.530029 8.124267 4.475606 46 H 2.764064 4.794657 4.184802 8.566130 5.079882 47 H 2.689893 4.481077 4.392495 9.426416 5.577320 48 H 3.434239 5.704171 5.400074 10.234687 6.522224 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033772 9.075257 9.029448 7.920557 6.709405 27 C 8.700372 9.608572 9.363336 8.141109 7.055684 28 C 10.083185 10.991812 10.722638 9.478815 8.417624 29 C 10.843158 11.851450 11.708760 10.519758 9.377261 30 C 10.324444 11.432518 11.452549 10.358162 9.126904 31 C 8.970362 10.102091 10.183127 9.140831 7.877980 32 H 7.901992 8.349405 8.074895 7.306867 6.800026 33 H 9.095425 10.057625 10.110035 9.201427 8.145123 34 H 5.110574 6.003480 5.847816 4.729491 3.537608 35 H 6.800732 8.070151 8.398354 7.541224 6.166401 36 H 2.928707 4.249049 5.271933 5.285645 4.289513 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253186 9.046735 8.670195 7.395973 6.411855 42 H 11.920647 12.917985 12.746564 11.537080 10.416434 43 H 11.053943 12.214234 12.317441 11.269093 10.005227 44 H 7.092568 8.250083 8.560369 7.781443 6.545143 45 H 5.418970 6.519375 6.815957 6.094617 4.903524 46 H 6.435292 7.421500 7.300189 6.144110 4.914722 47 H 6.773065 7.928172 8.083026 7.119453 5.808727 48 H 7.826871 8.928791 8.928323 7.816195 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632355 5.619136 6.445082 7.211821 7.222883 33 H 3.133955 3.638451 4.047246 4.051565 3.593593 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295013 8.309026 9.596138 10.023515 9.207201 37 H 8.337186 9.144813 10.514353 11.160471 10.517362 38 H 10.054499 10.633250 12.018599 12.848768 12.383755 39 H 8.143529 8.179322 9.463123 10.596751 10.577013 40 H 5.888141 6.118068 7.457754 8.466638 8.308290 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736125 3.983709 4.921157 4.976791 4.043474 45 H 3.459559 4.486998 5.711448 6.133492 5.428806 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005067 4.724221 5.637665 5.959448 5.405798 48 H 2.663180 3.187431 3.925586 4.235472 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483078 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432176 4.992599 4.943483 0.000000 35 H 2.826885 7.117659 4.779483 3.483024 0.000000 36 H 7.847484 8.722834 8.547663 5.226740 5.203740 37 H 9.140221 8.363600 9.278212 5.640296 6.814237 38 H 11.037448 9.107737 10.902334 7.027933 8.939599 39 H 9.436736 7.355976 9.471092 5.015985 8.079454 40 H 7.118479 6.432087 7.550300 2.749104 5.623590 41 H 3.368667 5.273170 4.193616 3.168537 4.519165 42 H 3.389583 7.994753 4.818585 6.929467 6.058258 43 H 2.135477 8.013872 4.107966 6.553552 4.569801 44 H 2.800643 5.152355 2.688982 3.638212 2.564082 45 H 4.101925 4.590908 3.792124 2.551069 3.022427 46 H 4.247332 7.394409 6.229633 2.649472 3.061933 47 H 4.426931 8.580166 6.823555 3.884175 2.514478 48 H 3.065671 7.872798 5.720526 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306858 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300252 4.958166 4.303582 0.000000 40 H 4.761547 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808573 10.093139 7.332184 5.429187 42 H 11.086560 12.243685 13.920551 11.572745 9.485725 43 H 9.717748 11.163459 13.134134 11.540353 9.228542 44 H 6.028964 7.106455 9.059750 8.294962 6.099183 45 H 4.822907 5.523257 7.340169 6.664974 4.587915 46 H 5.806159 6.871093 8.446842 6.371398 4.035798 47 H 5.371784 6.958765 8.857347 7.538853 5.152529 48 H 6.700824 8.106802 9.918428 8.081797 5.696713 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976517 4.522262 0.000000 45 H 4.562974 7.192361 6.079096 1.773114 0.000000 46 H 3.491173 6.396891 6.059441 4.762528 4.399948 47 H 4.892508 6.874092 5.986094 4.910842 4.820451 48 H 3.549987 5.132954 4.547081 4.414827 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918286265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000024 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3139 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3130 1505. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 0.000000022 -0.000000379 -0.000000298 2 9 0.000000061 0.000000456 0.000000227 3 9 0.000000356 0.000001069 0.000000340 4 8 0.000000127 0.000000302 -0.000000107 5 7 -0.000000145 0.000000102 0.000000583 6 7 -0.000000021 -0.000000148 0.000000640 7 7 -0.000000074 0.000000101 0.000000954 8 7 0.000000087 -0.000000257 -0.000000297 9 7 -0.000000368 -0.000001100 -0.000000516 10 6 -0.000000155 0.000000235 0.000000734 11 6 0.000000174 0.000000335 0.000000681 12 6 -0.000000055 0.000000050 0.000000308 13 6 0.000000102 0.000000188 0.000000106 14 6 0.000000086 0.000000038 -0.000000189 15 6 0.000000176 0.000000339 -0.000000387 16 6 -0.000000206 0.000000056 -0.000000292 17 6 -0.000000180 -0.000000493 -0.000000439 18 6 -0.000000255 -0.000000463 -0.000000228 19 6 -0.000000440 -0.000000905 -0.000000598 20 6 -0.000000170 -0.000000603 -0.000000415 21 6 -0.000000279 -0.000000859 -0.000000359 22 6 -0.000000285 -0.000001018 -0.000000508 23 6 -0.000000236 -0.000000887 -0.000000428 24 6 -0.000000161 -0.000000599 -0.000000302 25 6 -0.000000111 -0.000000466 -0.000000391 26 6 0.000000202 0.000000467 0.000000219 27 6 0.000000295 0.000000648 0.000000158 28 6 0.000000330 0.000000929 0.000000232 29 6 0.000000367 0.000000962 0.000000411 30 6 0.000000289 0.000000824 0.000000330 31 6 0.000000197 0.000000628 0.000000131 32 1 -0.000000187 -0.000000032 0.000000872 33 1 0.000000026 0.000000352 0.000000788 34 1 -0.000000039 -0.000000024 0.000000083 35 1 0.000000106 0.000000170 -0.000000089 36 1 -0.000000210 -0.000000723 -0.000000557 37 1 -0.000000343 -0.000000976 -0.000000429 38 1 -0.000000436 -0.000001191 -0.000000512 39 1 -0.000000147 -0.000000469 -0.000000438 40 1 -0.000000033 -0.000000254 -0.000000410 41 1 0.000000235 0.000000587 0.000000176 42 1 0.000000421 0.000001169 0.000000449 43 1 0.000000314 0.000000864 0.000000393 44 1 -0.000000033 0.000000073 0.000000403 45 1 -0.000000087 -0.000000162 0.000000294 46 1 0.000000223 0.000000297 -0.000000428 47 1 0.000000201 0.000000260 -0.000000566 48 1 0.000000262 0.000000509 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001191 RMS 0.000000454 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 0.000000042 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= -3.14D-11 DEPred=-8.01D-12 R= 3.92D+00 Trust test= 3.92D+00 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.62543783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 -0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 -0.00000 -0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A57 2.09383 -0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 -0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 -0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 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0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.931207D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974696 6.690765 2 9 0 -2.005713 10.809889 2.800682 3 9 0 2.376881 9.376338 -0.045205 4 8 0 1.082202 8.429158 4.468248 5 7 0 1.113727 11.197466 5.094415 6 7 0 2.110729 10.925708 5.960575 7 7 0 2.709678 12.600563 4.564299 8 7 0 -0.487485 7.381431 6.489834 9 7 0 3.762025 4.214160 11.976205 10 6 0 3.041273 11.791815 5.602525 11 6 0 1.488466 12.192834 4.270734 12 6 0 -0.111223 10.433398 5.111895 13 6 0 -0.056027 9.193830 4.178894 14 6 0 -1.351087 8.339122 4.375557 15 6 0 -1.359640 7.114141 3.454094 16 6 0 -1.472872 7.892057 5.805476 17 6 0 -2.183146 7.278345 8.048183 18 6 0 -0.863339 7.033942 7.768631 19 6 0 2.979137 4.695366 11.264639 20 6 0 0.124099 6.441115 8.680368 21 6 0 -0.114197 6.366077 10.060063 22 6 0 0.815947 5.792518 10.910346 23 6 0 2.015209 5.286088 10.390443 24 6 0 2.268742 5.363333 9.014991 25 6 0 1.329050 5.936225 8.173051 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297353 1.971190 28 6 0 1.290967 9.730388 0.659123 29 6 0 0.322972 10.513899 0.051131 30 6 0 -0.795760 10.871922 0.795766 31 6 0 -0.904815 10.438425 2.106542 32 1 0 3.992243 11.844990 6.115377 33 1 0 0.847754 12.585376 3.493317 34 1 0 0.913497 7.994717 5.326204 35 1 0 -2.211900 8.970717 4.138449 36 1 0 -2.733202 7.070680 8.954777 37 1 0 -1.027610 6.774958 10.479589 38 1 0 0.624853 5.741220 11.976798 39 1 0 3.197457 4.972073 8.613625 40 1 0 1.520230 5.990356 7.107179 41 1 0 1.956271 8.687225 2.415418 42 1 0 0.444782 10.833866 -0.977528 43 1 0 -1.585663 11.482751 0.372733 44 1 0 -0.939444 11.086314 4.830998 45 1 0 -0.257527 10.108594 6.143625 46 1 0 -0.475117 6.499512 3.636292 47 1 0 -2.250846 6.507581 3.634414 48 1 0 -1.360421 7.421573 2.405476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709547 5.418604 0.000000 4 O 4.638189 4.240740 4.790052 0.000000 5 N 5.436664 3.891314 5.597121 2.838416 0.000000 6 N 5.915078 5.190706 6.208122 3.085071 1.348369 7 N 7.622599 5.343386 5.635061 4.478674 2.190152 8 N 2.553890 5.260150 7.408845 2.765585 4.367287 9 N 9.343900 12.687027 13.156026 9.017598 10.155741 10 C 7.197946 5.855473 6.178414 4.053640 2.080111 11 C 6.593034 4.035205 5.229652 3.790688 1.345227 12 C 4.083234 3.012066 5.822690 2.419818 1.443817 13 C 4.030936 2.883121 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875092 2.436718 3.842160 15 C 3.713294 3.808268 5.596804 2.953027 5.047943 16 C 1.735557 4.222138 7.159201 2.933438 4.256974 17 C 1.713547 6.327681 9.523569 4.980242 5.912159 18 C 2.541054 6.343762 8.777351 4.077290 5.328710 19 C 8.184604 11.570422 12.255072 7.983138 9.155803 20 C 3.980310 7.628432 9.477668 4.755232 6.038319 21 C 4.696554 8.719169 10.834371 6.079151 7.036176 22 C 6.070422 9.944970 11.632042 6.965874 7.945263 23 C 6.760363 10.211986 11.214442 6.769180 7.987802 24 C 6.292556 9.303417 9.909746 5.610707 7.123348 25 C 4.977692 7.983457 8.970622 4.472272 6.099591 26 C 5.258511 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645483 3.656409 28 C 7.587000 4.076727 1.341878 4.030659 4.674992 29 C 7.831497 3.615303 2.349865 4.943025 5.150463 30 C 6.916898 2.342547 3.606890 4.793846 4.714924 31 C 5.596671 1.353438 4.065411 3.682804 3.684839 32 H 7.980654 6.930665 6.830550 4.780092 3.122100 33 H 6.782827 3.431381 5.015704 4.275465 2.135545 34 H 4.110054 4.777577 5.736062 0.976366 3.217362 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237666 10.603240 6.044148 6.836053 37 H 4.420603 8.729430 11.363495 6.582090 7.289993 38 H 6.768007 10.807978 12.681177 7.988274 8.796409 39 H 7.118213 9.743889 9.749166 5.797404 7.448644 40 H 4.920741 7.362478 7.959606 3.619887 5.597361 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865274 4.503374 2.593572 5.987103 6.119492 43 H 7.356770 2.554236 4.507039 5.763261 5.446317 44 H 4.151769 2.309875 6.139982 3.358440 2.072981 45 H 3.489195 3.837086 6.765938 2.724384 2.041279 46 H 4.206826 4.649766 5.473888 2.615517 5.169267 47 H 3.464304 4.389197 6.571546 3.936616 5.953736 48 H 4.608590 3.471783 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426367 6.416298 0.000000 9 N 9.162939 11.241688 7.628251 0.000000 10 C 1.320702 1.357182 5.717598 9.927946 0.000000 11 C 2.201903 1.320524 5.654943 11.322657 2.084632 12 C 2.428929 3.599160 3.369686 10.039906 3.467600 13 C 3.296759 4.404940 2.968399 10.008631 4.285968 14 C 4.602920 5.889424 2.476519 10.046346 5.720084 15 C 5.731836 6.920457 3.169829 10.357013 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968819 17 C 6.008221 8.025159 2.305286 7.756522 7.324425 18 C 5.221110 7.349930 1.377439 6.859216 6.524980 19 C 8.228267 10.366258 6.483145 1.162239 9.078710 20 C 5.608524 7.846403 2.461030 5.390397 6.827371 21 C 6.522755 8.777614 3.730526 4.829849 7.698393 22 C 7.247506 9.497790 4.874886 3.508082 8.313640 23 C 7.172041 9.376982 5.086128 2.591339 8.142570 24 C 6.347790 8.507678 4.248050 3.509883 7.318955 25 C 5.513711 7.703416 2.867340 4.832066 6.620214 26 C 4.032520 4.368326 4.425232 11.345275 4.659875 27 C 4.408334 4.469455 5.183497 11.515521 4.782690 28 C 5.496016 5.049857 6.532816 12.830091 5.634739 29 C 6.187664 5.515362 7.205976 13.918376 6.311910 30 C 5.926704 5.429378 6.685878 13.787727 6.218839 31 C 4.917776 4.876471 5.360282 12.567065 5.442901 32 H 2.099795 2.149816 6.334946 9.624545 1.081753 33 H 3.230629 2.148021 6.151668 12.269051 3.144841 34 H 3.229008 5.002058 1.921693 8.162673 4.361391 35 H 5.082051 6.130176 3.320910 10.942716 6.139864 36 H 6.876784 8.915204 3.348994 7.712114 8.177485 37 H 6.891979 9.104705 4.071571 5.633662 8.093850 38 H 8.079708 10.312237 5.833898 3.489092 9.114831 39 H 6.607982 8.650366 4.888179 3.492866 7.456540 40 H 5.101087 7.181634 2.519350 5.646940 6.183403 41 H 4.195569 4.527641 4.927261 10.708767 4.579668 42 H 7.135901 6.242021 8.279488 14.920583 7.138385 43 H 6.722915 6.104808 7.446190 14.699345 6.989620 44 H 3.256576 3.959820 4.084379 10.971977 4.115712 45 H 2.511935 4.184315 2.758651 9.215212 3.742740 46 H 5.628508 6.944562 2.986743 9.629659 6.651281 47 H 6.629796 7.911758 3.467921 10.535647 7.733247 48 H 6.080014 6.931678 4.176794 11.319267 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522335 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788020 2.542724 1.564091 0.000000 15 C 5.879772 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204308 4.782155 4.813015 3.912257 4.670201 18 C 6.661864 4.379524 4.266507 3.668016 4.343728 19 C 10.360927 8.962789 8.925031 8.915561 9.256352 20 C 7.374864 5.359822 5.279503 4.930517 5.474338 21 C 8.368748 6.405269 6.525927 6.142996 6.763841 22 C 9.246663 7.484614 7.592215 7.340620 7.878805 23 C 9.242912 7.673303 7.625209 7.538688 7.927441 24 C 8.352178 6.826708 6.592806 6.594151 6.866881 25 C 7.375543 5.627577 5.337014 5.232399 5.557435 26 C 3.298164 2.514032 1.523567 2.534569 2.995632 27 C 3.710391 3.580682 2.532167 3.620004 3.662516 28 C 4.375658 4.720968 3.806714 4.767384 4.656428 29 C 4.688524 5.079994 4.350247 5.121796 5.096046 30 C 4.363245 4.392023 3.848214 4.420223 4.637411 31 C 3.672802 3.108369 2.562050 3.123246 3.615747 32 H 3.129313 4.453988 5.212208 6.623387 7.622729 33 H 1.081193 2.858399 3.576230 4.862502 5.899876 34 H 4.366782 2.653892 1.922022 2.480057 3.073656 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123989 5.740243 5.872316 4.948580 5.669751 37 H 8.615909 6.560189 6.818627 6.309552 7.041510 38 H 10.087248 8.347769 8.555199 8.272381 8.857743 39 H 8.597717 7.282551 6.933631 7.070183 7.209462 40 H 6.820348 5.136479 4.617541 4.606834 4.785559 41 H 3.993787 3.820293 2.723204 3.860303 3.814276 42 H 5.520899 6.127854 5.434079 6.172878 6.060657 43 H 5.014868 5.072945 4.697425 5.095099 5.350759 44 H 2.726358 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176595 2.730012 4.173125 46 H 6.055748 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719759 3.026622 2.501583 3.716314 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941791 3.762217 2.451888 2.423444 25 C 4.157096 3.761967 2.484976 3.717585 1.401496 26 C 3.860786 6.241048 5.752083 10.290043 6.760422 27 C 4.869611 7.232942 6.550393 10.525407 7.367876 28 C 6.123987 8.525268 7.902972 11.860790 8.747643 29 C 6.573552 8.983445 8.548523 12.909427 9.544152 30 C 5.868157 8.211954 7.959617 12.727804 9.090937 31 C 4.526455 6.850061 6.606927 11.486451 7.762238 32 H 6.751978 7.919937 7.032504 8.868957 7.123452 33 H 5.723516 7.622188 7.212807 11.277788 8.073482 34 H 2.436185 4.184681 3.169493 7.100535 3.779847 35 H 2.118643 4.260396 4.329888 9.798370 5.699544 36 H 3.490157 1.080555 2.214651 6.603665 2.938677 37 H 4.826334 2.738685 2.728250 4.582033 2.162193 38 H 6.863802 5.067704 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777506 4.032294 2.684770 4.592372 2.151113 41 H 4.887106 7.130761 6.272195 9.761654 6.903003 42 H 7.638113 10.050433 9.625274 13.927483 10.614803 43 H 6.513102 8.771918 8.661002 13.621292 9.867024 44 H 3.381927 5.137869 5.005716 9.878826 6.125899 45 H 2.550381 3.917353 3.530034 8.124273 4.475612 46 H 2.764064 4.794656 4.184800 8.566124 5.079878 47 H 2.689893 4.481074 4.392491 9.426408 5.577313 48 H 3.434239 5.704169 5.400072 10.234683 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033782 9.075265 9.029449 7.920550 6.709398 27 C 8.700379 9.608577 9.363334 8.141100 7.055674 28 C 10.083191 10.991817 10.722636 9.478805 8.417614 29 C 10.843167 11.851457 11.708760 10.519750 9.377253 30 C 10.324455 11.432528 11.452551 10.358155 9.126897 31 C 8.970373 10.102102 10.183130 9.140825 7.877975 32 H 7.902017 8.349431 8.074902 7.306852 6.800009 33 H 9.095449 10.057647 10.110040 9.201413 8.145107 34 H 5.110582 6.003486 5.847817 4.729484 3.537599 35 H 6.800736 8.070155 8.398355 7.541222 6.166398 36 H 2.928704 4.249048 5.271936 5.285651 4.289519 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253191 9.046738 8.670192 7.395962 6.411843 42 H 11.920655 12.917992 12.746563 11.537071 10.416425 43 H 11.053955 12.214245 12.317444 11.269087 10.005221 44 H 7.092586 8.250100 8.560375 7.781437 6.545134 45 H 5.418991 6.519394 6.815964 6.094611 4.903515 46 H 6.435285 7.421492 7.300183 6.144108 4.914721 47 H 6.773053 7.928160 8.083019 7.119451 5.808728 48 H 7.826867 8.928786 8.928319 7.816192 6.534862 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395915 2.380306 2.723563 2.395385 1.384899 32 H 5.632359 5.619141 6.445087 7.211826 7.222888 33 H 3.133942 3.638434 4.047228 4.051550 3.593584 34 H 3.193906 3.608861 4.993664 5.875491 5.632472 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295015 8.309026 9.596138 10.023516 9.207203 37 H 8.337203 9.144826 10.514367 11.160487 10.517380 38 H 10.054512 10.633260 12.018608 12.848780 12.383769 39 H 8.143516 8.179306 9.463106 10.596736 10.577000 40 H 5.888124 6.118049 7.457736 8.466621 8.308275 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983711 4.921160 4.976795 4.043478 45 H 3.459559 4.486998 5.711448 6.133493 5.428808 46 H 3.321163 3.652278 4.735098 5.441106 5.223923 47 H 4.005068 4.724221 5.637666 5.959449 5.405799 48 H 2.663180 3.187433 3.925587 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483083 0.000000 33 H 3.099039 4.160671 0.000000 34 H 4.432177 4.992602 4.943475 0.000000 35 H 2.826886 7.117660 4.779481 3.483022 0.000000 36 H 7.847486 8.722834 8.547671 5.226739 5.203740 37 H 9.140240 8.363641 9.278251 5.640309 6.814246 38 H 11.037463 9.107776 10.902368 7.027942 8.939605 39 H 9.436725 7.355944 9.471064 5.015973 8.079449 40 H 7.118464 6.432049 7.550266 2.749083 5.623584 41 H 3.368667 5.273174 4.193597 3.168536 4.519165 42 H 3.389583 7.994758 4.818571 6.929466 6.058259 43 H 2.135477 8.013876 4.107961 6.553553 4.569803 44 H 2.800647 5.152354 2.688988 3.638212 2.564082 45 H 4.101928 4.590906 3.792127 2.551068 3.022427 46 H 4.247331 7.394410 6.229621 2.649470 3.061933 47 H 4.426932 8.580167 6.823549 3.884172 2.514479 48 H 3.065671 7.872801 5.720516 3.745644 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306847 0.000000 38 H 4.709204 2.457821 0.000000 39 H 6.300258 4.958166 4.303582 0.000000 40 H 4.761555 4.298864 4.957516 2.473736 0.000000 41 H 8.207776 8.808584 10.093147 7.332166 5.429167 42 H 11.086562 12.243700 13.920562 11.572729 9.485708 43 H 9.717752 11.163479 13.134150 11.540341 9.228528 44 H 6.028967 7.106485 9.059774 8.294948 6.099162 45 H 4.822911 5.523291 7.340195 6.664958 4.587891 46 H 5.806157 6.871086 8.446832 6.371398 4.035802 47 H 5.371779 6.958751 8.857332 7.538855 5.152536 48 H 6.700821 8.106798 9.918423 8.081795 5.696713 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976520 4.522266 0.000000 45 H 4.562973 7.192363 6.079099 1.773114 0.000000 46 H 3.491170 6.396889 6.059439 4.762528 4.399947 47 H 4.892507 6.874093 5.986096 4.910843 4.820451 48 H 3.549988 5.132954 4.547081 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917078930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000022 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2868 884. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1363 251. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000188 -0.000000251 -0.000000405 2 9 0.000000186 0.000000391 0.000000269 3 9 0.000000431 0.000001053 0.000000288 4 8 0.000000044 0.000000114 0.000000174 5 7 0.000000060 0.000000073 0.000000532 6 7 -0.000000204 0.000000071 0.000000495 7 7 -0.000000012 0.000000345 0.000000903 8 7 -0.000000168 -0.000000174 -0.000000220 9 7 -0.000000368 -0.000001089 -0.000000520 10 6 -0.000000046 -0.000000122 0.000000873 11 6 -0.000000214 0.000000160 0.000000808 12 6 0.000000008 0.000000068 0.000000309 13 6 0.000000057 0.000000249 0.000000075 14 6 0.000000083 0.000000252 -0.000000144 15 6 0.000000206 0.000000307 -0.000000381 16 6 0.000000168 -0.000000280 -0.000000212 17 6 -0.000000133 -0.000000588 -0.000000413 18 6 -0.000000005 -0.000000452 -0.000000491 19 6 -0.000000291 -0.000001018 -0.000000452 20 6 -0.000000191 -0.000000584 -0.000000380 21 6 -0.000000303 -0.000000841 -0.000000485 22 6 -0.000000358 -0.000000958 -0.000000433 23 6 -0.000000296 -0.000000837 -0.000000478 24 6 -0.000000209 -0.000000588 -0.000000507 25 6 -0.000000155 -0.000000466 -0.000000398 26 6 0.000000143 0.000000510 0.000000162 27 6 0.000000200 0.000000669 0.000000246 28 6 0.000000339 0.000000875 0.000000345 29 6 0.000000351 0.000001005 0.000000317 30 6 0.000000274 0.000000820 0.000000357 31 6 0.000000239 0.000000513 0.000000345 32 1 -0.000000101 -0.000000000 0.000000897 33 1 0.000000047 0.000000391 0.000000772 34 1 0.000000081 0.000000094 -0.000000174 35 1 0.000000073 0.000000171 -0.000000136 36 1 -0.000000241 -0.000000724 -0.000000444 37 1 -0.000000330 -0.000000935 -0.000000418 38 1 -0.000000412 -0.000001169 -0.000000464 39 1 -0.000000139 -0.000000505 -0.000000424 40 1 -0.000000071 -0.000000272 -0.000000335 41 1 0.000000218 0.000000614 0.000000131 42 1 0.000000429 0.000001182 0.000000410 43 1 0.000000295 0.000000879 0.000000394 44 1 -0.000000021 0.000000084 0.000000342 45 1 -0.000000106 -0.000000126 0.000000197 46 1 0.000000175 0.000000319 -0.000000432 47 1 0.000000192 0.000000258 -0.000000563 48 1 0.000000265 0.000000510 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001182 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000037 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 1.73D-11 DEPred=-6.93D-12 R=-2.49D+00 Trust test=-2.49D+00 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.63291884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 -0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 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D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.696517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974689 6.690760 2 9 0 -2.005712 10.809889 2.800687 3 9 0 2.376880 9.376345 -0.045207 4 8 0 1.082203 8.429155 4.468245 5 7 0 1.113726 11.197463 5.094418 6 7 0 2.110730 10.925700 5.960573 7 7 0 2.709674 12.600566 4.564308 8 7 0 -0.487484 7.381427 6.489831 9 7 0 3.762026 4.214170 11.976210 10 6 0 3.041273 11.791810 5.602528 11 6 0 1.488462 12.192837 4.270744 12 6 0 -0.111223 10.433393 5.111895 13 6 0 -0.056026 9.193827 4.178893 14 6 0 -1.351086 8.339119 4.375554 15 6 0 -1.359639 7.114140 3.454089 16 6 0 -1.472871 7.892051 5.805471 17 6 0 -2.183146 7.278340 8.048179 18 6 0 -0.863339 7.033938 7.768627 19 6 0 2.979137 4.695373 11.264642 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114190 6.366095 10.060063 22 6 0 0.815954 5.792538 10.910349 23 6 0 2.015209 5.286093 10.390445 24 6 0 2.268736 5.363320 9.014990 25 6 0 1.329043 5.936210 8.173048 26 6 0 0.063084 9.648903 2.729764 27 6 0 1.179771 9.297355 1.971189 28 6 0 1.290966 9.730392 0.659122 29 6 0 0.322971 10.513904 0.051133 30 6 0 -0.795761 10.871926 0.795769 31 6 0 -0.904814 10.438426 2.106544 32 1 0 3.992244 11.844983 6.115378 33 1 0 0.847748 12.585384 3.493330 34 1 0 0.913499 7.994714 5.326201 35 1 0 -2.211899 8.970714 4.138447 36 1 0 -2.733202 7.070674 8.954773 37 1 0 -1.027597 6.774989 10.479589 38 1 0 0.624866 5.741255 11.976802 39 1 0 3.197446 4.972047 8.613624 40 1 0 1.520218 5.990327 7.107175 41 1 0 1.956272 8.687225 2.415415 42 1 0 0.444780 10.833874 -0.977526 43 1 0 -1.585664 11.482756 0.372738 44 1 0 -0.939443 11.086310 4.830999 45 1 0 -0.257529 10.108589 6.143625 46 1 0 -0.475116 6.499509 3.636287 47 1 0 -2.250845 6.507580 3.634407 48 1 0 -1.360418 7.421573 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436664 3.891312 5.597122 2.838417 0.000000 6 N 5.915079 5.190702 6.208118 3.085069 1.348369 7 N 7.622598 5.343384 5.635068 4.478679 2.190152 8 N 2.553890 5.260147 7.408846 2.765585 4.367285 9 N 9.343900 12.687022 13.156030 9.017598 10.155734 10 C 7.197946 5.855471 6.178414 4.053640 2.080111 11 C 6.593033 4.035203 5.229660 3.790693 1.345227 12 C 4.083234 3.012063 5.822690 2.419819 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875091 2.436718 3.842160 15 C 3.713294 3.808268 5.596804 2.953027 5.047944 16 C 1.735557 4.222136 7.159201 2.933439 4.256974 17 C 1.713547 6.327677 9.523569 4.980242 5.912157 18 C 2.541054 6.343757 8.777351 4.077289 5.328707 19 C 8.184603 11.570417 12.255076 7.983138 9.155796 20 C 3.980310 7.628428 9.477670 4.755232 6.038313 21 C 4.696554 8.719157 10.834368 6.079145 7.036158 22 C 6.070422 9.944960 11.632040 6.965869 7.945246 23 C 6.760362 10.211981 11.214446 6.769179 7.987795 24 C 6.292555 9.303418 9.909755 5.610713 7.123353 25 C 4.977691 7.983458 8.970630 4.472278 6.099599 26 C 5.258510 2.373359 3.623314 2.355569 3.015538 27 C 6.417900 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341879 4.030660 4.674993 29 C 7.831496 3.615303 2.349865 4.943025 5.150463 30 C 6.916895 2.342547 3.606890 4.793846 4.714923 31 C 5.596669 1.353438 4.065411 3.682803 3.684838 32 H 7.980655 6.930662 6.830548 4.780091 3.122100 33 H 6.782825 3.431380 5.015718 4.275473 2.135545 34 H 4.110056 4.777576 5.736063 0.976365 3.217362 35 H 2.840965 2.283567 6.222892 3.354573 4.114860 36 H 2.448669 7.237662 10.603240 6.044148 6.836050 37 H 4.420603 8.729413 11.363487 6.582080 7.289966 38 H 6.768008 10.807964 12.681173 7.988266 8.796386 39 H 7.118212 9.743894 9.749180 5.797414 7.448657 40 H 4.920740 7.362486 7.959620 3.619902 5.597382 41 H 6.556614 4.511258 2.589683 2.246043 3.766727 42 H 8.865273 4.503374 2.593573 5.987103 6.119492 43 H 7.356766 2.554236 4.507039 5.763260 5.446316 44 H 4.151769 2.309871 6.139981 3.358440 2.072981 45 H 3.489194 3.837082 6.765939 2.724386 2.041279 46 H 4.206826 4.649766 5.473889 2.615517 5.169268 47 H 3.464304 4.389196 6.571545 3.936616 5.953736 48 H 4.608590 3.471784 4.877945 3.352112 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426364 6.416297 0.000000 9 N 9.162930 11.241680 7.628251 0.000000 10 C 1.320702 1.357182 5.717597 9.927937 0.000000 11 C 2.201903 1.320524 5.654942 11.322651 2.084633 12 C 2.428929 3.599160 3.369685 10.039901 3.467600 13 C 3.296756 4.404942 2.968398 10.008629 4.285967 14 C 4.602918 5.889426 2.476519 10.046346 5.720083 15 C 5.731833 6.920460 3.169830 10.357017 6.772327 16 C 4.697796 6.419057 1.303868 8.888699 5.968819 17 C 6.008220 8.025157 2.305287 7.756521 7.324423 18 C 5.221107 7.349927 1.377438 6.859215 6.524977 19 C 8.228259 10.366251 6.483145 1.162239 9.078701 20 C 5.608518 7.846398 2.461030 5.390397 6.827366 21 C 6.522736 8.777594 3.730524 4.829850 7.698373 22 C 7.247487 9.497771 4.874885 3.508082 8.313619 23 C 7.172033 9.376975 5.086127 2.591339 8.142562 24 C 6.347795 8.507686 4.248051 3.509883 7.318961 25 C 5.513718 7.703427 2.867341 4.832066 6.620223 26 C 4.032517 4.368330 4.425231 11.345274 4.659874 27 C 4.408331 4.469461 5.183497 11.515522 4.782690 28 C 5.496013 5.049862 6.532816 12.830094 5.634738 29 C 6.187661 5.515366 7.205976 13.918377 6.311909 30 C 5.926701 5.429379 6.685877 13.787726 6.218838 31 C 4.917772 4.876472 5.360281 12.567062 5.442899 32 H 2.099795 2.149816 6.334944 9.624534 1.081753 33 H 3.230629 2.148021 6.151669 12.269046 3.144841 34 H 3.229004 5.002060 1.921694 8.162673 4.361389 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876783 8.915200 3.348994 7.712112 8.177483 37 H 6.891952 9.104674 4.071567 5.633663 8.093820 38 H 8.079683 10.312209 5.833896 3.489092 9.114802 39 H 6.607996 8.650386 4.888181 3.492866 7.456558 40 H 5.101108 7.181659 2.519354 5.646940 6.183427 41 H 4.195566 4.527648 4.927263 10.708771 4.579668 42 H 7.135898 6.242025 8.279488 14.920585 7.138384 43 H 6.722912 6.104809 7.446188 14.699342 6.989618 44 H 3.256577 3.959818 4.084378 10.971971 4.115712 45 H 2.511937 4.184314 2.758650 9.215207 3.742741 46 H 5.628505 6.944567 2.986745 9.629665 6.651281 47 H 6.629794 7.911760 3.467924 10.535655 7.733246 48 H 6.080010 6.931681 4.176795 11.319271 6.978182 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374602 1.552438 0.000000 14 C 4.788022 2.542723 1.564091 0.000000 15 C 5.879776 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965393 2.519490 1.503118 2.479308 17 C 7.204305 4.782153 4.813015 3.912256 4.670203 18 C 6.661861 4.379520 4.266506 3.668016 4.343730 19 C 10.360921 8.962784 8.925029 8.915562 9.256357 20 C 7.374860 5.359818 5.279501 4.930517 5.474341 21 C 8.368729 6.405255 6.525919 6.142994 6.763846 22 C 9.246645 7.484601 7.592208 7.340618 7.878810 23 C 9.242906 7.673298 7.625207 7.538688 7.927445 24 C 8.352186 6.826712 6.592810 6.594153 6.866884 25 C 7.375553 5.627582 5.337019 5.232401 5.557437 26 C 3.298169 2.514032 1.523566 2.534569 2.995632 27 C 3.710399 3.580682 2.532167 3.620003 3.662515 28 C 4.375665 4.720967 3.806714 4.767384 4.656428 29 C 4.688529 5.079993 4.350247 5.121795 5.096046 30 C 4.363247 4.392021 3.848213 4.420222 4.637411 31 C 3.672804 3.108367 2.562049 3.123245 3.615746 32 H 3.129314 4.453988 5.212207 6.623386 7.622728 33 H 1.081194 2.858399 3.576236 4.862505 5.899882 34 H 4.366785 2.653892 1.922023 2.480059 3.073657 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123985 5.740241 5.872315 4.948580 5.669753 37 H 8.615880 6.560167 6.818614 6.309547 7.041514 38 H 10.087222 8.347750 8.555189 8.272379 8.857749 39 H 8.597734 7.282561 6.933639 7.070187 7.209464 40 H 6.820372 5.136495 4.617553 4.606839 4.785558 41 H 3.993796 3.820294 2.723205 3.860303 3.814276 42 H 5.520904 6.127852 5.434079 6.172877 6.060657 43 H 5.014869 5.072942 4.697424 5.095097 5.350758 44 H 2.726355 1.091399 2.187957 2.814949 4.224994 45 H 3.301554 1.091499 2.176595 2.730012 4.173125 46 H 6.055754 4.217260 2.780181 2.167488 1.092404 47 H 6.834434 4.708818 3.511356 2.171037 1.093014 48 H 5.861768 4.237485 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772467 2.451256 2.423249 23 C 6.322951 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290042 6.760421 27 C 4.869611 7.232942 6.550393 10.525409 7.367877 28 C 6.123986 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983443 8.548522 12.909427 9.544152 30 C 5.868156 8.211952 7.959615 12.727802 9.090935 31 C 4.526454 6.850059 6.606924 11.486448 7.762235 32 H 6.751978 7.919937 7.032501 8.868947 7.123447 33 H 5.723517 7.622184 7.212804 11.277783 8.073478 34 H 2.436186 4.184682 3.169493 7.100534 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938675 37 H 4.826331 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067705 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631995 2.674342 3.407062 40 H 3.777508 4.032291 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761658 6.903005 42 H 7.638113 10.050432 9.625273 13.927485 10.614803 43 H 6.513100 8.771915 8.660999 13.621290 9.867021 44 H 3.381928 5.137868 5.005714 9.878821 6.125895 45 H 2.550382 3.917351 3.530031 8.124268 4.475607 46 H 2.764064 4.794657 4.184802 8.566129 5.079882 47 H 2.689893 4.481076 4.392495 9.426415 5.577319 48 H 3.434239 5.704170 5.400074 10.234687 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033775 9.075259 9.029448 7.920555 6.709403 27 C 8.700374 9.608573 9.363336 8.141107 7.055681 28 C 10.083187 10.991814 10.722638 9.478812 8.417622 29 C 10.843160 11.851452 11.708760 10.519756 9.377259 30 C 10.324447 11.432520 11.452549 10.358160 9.126902 31 C 8.970364 10.102094 10.183128 9.140829 7.877978 32 H 7.901997 8.349410 8.074893 7.306859 6.800018 33 H 9.095431 10.057630 10.110035 9.201421 8.145117 34 H 5.110577 6.003482 5.847816 4.729489 3.537605 35 H 6.800733 8.070152 8.398354 7.541224 6.166401 36 H 2.928706 4.249049 5.271934 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253188 9.046736 8.670195 7.395970 6.411852 42 H 11.920649 12.917987 12.746564 11.537077 10.416431 43 H 11.053946 12.214237 12.317441 11.269091 10.005225 44 H 7.092573 8.250087 8.560370 7.781440 6.545140 45 H 5.418975 6.519380 6.815958 6.094614 4.903521 46 H 6.435291 7.421499 7.300188 6.144111 4.914723 47 H 6.773063 7.928170 8.083026 7.119454 5.808729 48 H 7.826870 8.928790 8.928322 7.816195 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632357 5.619139 6.445085 7.211824 7.222885 33 H 3.133951 3.638446 4.047241 4.051561 3.593591 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760412 4.038208 4.995285 5.051053 4.097993 36 H 7.295014 8.309026 9.596138 10.023515 9.207201 37 H 8.337191 9.144817 10.514357 11.160476 10.517367 38 H 10.054503 10.633253 12.018602 12.848771 12.383758 39 H 8.143526 8.179318 9.463118 10.596747 10.577009 40 H 5.888136 6.118063 7.457749 8.466634 8.308285 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736126 3.983709 4.921158 4.976792 4.043474 45 H 3.459559 4.486998 5.711448 6.133492 5.428806 46 H 3.321164 3.652279 4.735099 5.441107 5.223924 47 H 4.005067 4.724221 5.637665 5.959448 5.405798 48 H 2.663180 3.187431 3.925585 4.235472 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483080 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432176 4.992599 4.943480 0.000000 35 H 2.826885 7.117659 4.779483 3.483023 0.000000 36 H 7.847484 8.722833 8.547666 5.226740 5.203740 37 H 9.140226 8.363610 9.278223 5.640300 6.814239 38 H 11.037452 9.107746 10.902343 7.027936 8.939600 39 H 9.436733 7.355962 9.471082 5.015981 8.079453 40 H 7.118474 6.432073 7.550289 2.749098 5.623589 41 H 3.368667 5.273172 4.193611 3.168537 4.519165 42 H 3.389583 7.994756 4.818582 6.929466 6.058258 43 H 2.135477 8.013874 4.107965 6.553552 4.569801 44 H 2.800644 5.152354 2.688984 3.638212 2.564082 45 H 4.101925 4.590908 3.792125 2.551069 3.022426 46 H 4.247331 7.394410 6.229630 2.649472 3.061933 47 H 4.426931 8.580166 6.823554 3.884174 2.514479 48 H 3.065671 7.872799 5.720523 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306855 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300253 4.958166 4.303582 0.000000 40 H 4.761549 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808576 10.093142 7.332179 5.429182 42 H 11.086560 12.243689 13.920554 11.572741 9.485721 43 H 9.717749 11.163464 13.134138 11.540349 9.228538 44 H 6.028965 7.106464 9.059756 8.294957 6.099176 45 H 4.822908 5.523267 7.340176 6.664968 4.587907 46 H 5.806158 6.871092 8.446840 6.371400 4.035801 47 H 5.371782 6.958761 8.857343 7.538855 5.152532 48 H 6.700823 8.106801 9.918427 8.081798 5.696714 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976517 4.522262 0.000000 45 H 4.562974 7.192362 6.079096 1.773114 0.000000 46 H 3.491172 6.396890 6.059440 4.762528 4.399948 47 H 4.892507 6.874092 5.986094 4.910843 4.820451 48 H 3.549987 5.132953 4.547081 4.414827 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918362041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000016 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2013. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3130 1505. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000154 -0.000000294 -0.000000422 2 9 0.000000217 0.000000397 0.000000138 3 9 0.000000404 0.000001060 0.000000293 4 8 0.000000054 0.000000241 0.000000003 5 7 0.000000144 0.000000142 0.000000645 6 7 -0.000000301 -0.000000020 0.000000368 7 7 0.000000062 0.000000386 0.000000757 8 7 -0.000000127 -0.000000271 -0.000000084 9 7 -0.000000313 -0.000001130 -0.000000472 10 6 -0.000000128 -0.000000055 0.000001010 11 6 -0.000000235 0.000000009 0.000000820 12 6 0.000000048 0.000000178 0.000000364 13 6 0.000000144 0.000000229 0.000000081 14 6 0.000000037 0.000000091 -0.000000189 15 6 0.000000184 0.000000308 -0.000000411 16 6 0.000000011 -0.000000034 -0.000000223 17 6 -0.000000077 -0.000000541 -0.000000384 18 6 0.000000084 -0.000000479 -0.000000461 19 6 -0.000000491 -0.000000886 -0.000000621 20 6 -0.000000206 -0.000000591 -0.000000473 21 6 -0.000000281 -0.000000844 -0.000000507 22 6 -0.000000318 -0.000001009 -0.000000450 23 6 -0.000000197 -0.000000894 -0.000000482 24 6 -0.000000216 -0.000000557 -0.000000411 25 6 -0.000000176 -0.000000451 -0.000000304 26 6 0.000000251 0.000000469 0.000000108 27 6 0.000000201 0.000000664 0.000000262 28 6 0.000000392 0.000000851 0.000000343 29 6 0.000000356 0.000001003 0.000000307 30 6 0.000000215 0.000000837 0.000000397 31 6 0.000000085 0.000000613 0.000000350 32 1 -0.000000109 0.000000012 0.000000877 33 1 0.000000083 0.000000382 0.000000785 34 1 0.000000001 0.000000038 -0.000000030 35 1 0.000000105 0.000000159 -0.000000097 36 1 -0.000000274 -0.000000739 -0.000000468 37 1 -0.000000349 -0.000000973 -0.000000403 38 1 -0.000000433 -0.000001195 -0.000000487 39 1 -0.000000159 -0.000000468 -0.000000413 40 1 -0.000000038 -0.000000262 -0.000000344 41 1 0.000000217 0.000000612 0.000000143 42 1 0.000000430 0.000001181 0.000000405 43 1 0.000000306 0.000000875 0.000000375 44 1 -0.000000010 0.000000036 0.000000395 45 1 -0.000000104 -0.000000146 0.000000226 46 1 0.000000207 0.000000309 -0.000000430 47 1 0.000000197 0.000000258 -0.000000565 48 1 0.000000262 0.000000500 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001195 RMS 0.000000455 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 0.000000044 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -2.55D-11 DEPred=-3.70D-12 R= 6.89D+00 Trust test= 6.89D+00 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-2.34452779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958422D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 -0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 -0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -0.00000 0.00000 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-3.12572 D102 0.01401 -0.00000 0.00000 0.00000 0.00000 0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12552 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.493212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.974695 6.690764 2 9 0 -2.005714 10.809889 2.800683 3 9 0 2.376878 9.376338 -0.045208 4 8 0 1.082203 8.429159 4.468246 5 7 0 1.113728 11.197465 5.094415 6 7 0 2.110728 10.925707 5.960577 7 7 0 2.709683 12.600559 4.564300 8 7 0 -0.487484 7.381432 6.489834 9 7 0 3.762025 4.214162 11.976207 10 6 0 3.041274 11.791811 5.602528 11 6 0 1.488470 12.192831 4.270734 12 6 0 -0.111222 10.433398 5.111894 13 6 0 -0.056027 9.193831 4.178893 14 6 0 -1.351087 8.339123 4.375557 15 6 0 -1.359640 7.114142 3.454094 16 6 0 -1.472871 7.892057 5.805475 17 6 0 -2.183145 7.278344 8.048183 18 6 0 -0.863338 7.033942 7.768630 19 6 0 2.979136 4.695368 11.264640 20 6 0 0.124099 6.441116 8.680368 21 6 0 -0.114199 6.366074 10.060062 22 6 0 0.815945 5.792515 10.910346 23 6 0 2.015209 5.286090 10.390444 24 6 0 2.268745 5.363339 9.014993 25 6 0 1.329052 5.936230 8.173052 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179769 9.297353 1.971188 28 6 0 1.290964 9.730388 0.659121 29 6 0 0.322969 10.513899 0.051130 30 6 0 -0.795763 10.871922 0.795766 31 6 0 -0.904816 10.438425 2.106542 32 1 0 3.992244 11.844986 6.115382 33 1 0 0.847761 12.585373 3.493315 34 1 0 0.913498 7.994718 5.326203 35 1 0 -2.211900 8.970718 4.138450 36 1 0 -2.733202 7.070678 8.954777 37 1 0 -1.027614 6.774951 10.479587 38 1 0 0.624848 5.741214 11.976797 39 1 0 3.197461 4.972082 8.613627 40 1 0 1.520235 5.990364 7.107181 41 1 0 1.956270 8.687225 2.415416 42 1 0 0.444778 10.833866 -0.977530 43 1 0 -1.585666 11.482751 0.372734 44 1 0 -0.939442 11.086315 4.830997 45 1 0 -0.257527 10.108595 6.143624 46 1 0 -0.475117 6.499512 3.636292 47 1 0 -2.250846 6.507582 3.634415 48 1 0 -1.360422 7.421573 2.405476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907970 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790052 0.000000 5 N 5.436665 3.891316 5.597122 2.838415 0.000000 6 N 5.915077 5.190706 6.208126 3.085071 1.348368 7 N 7.622600 5.343389 5.635062 4.478672 2.190152 8 N 2.553890 5.260149 7.408845 2.765586 4.367285 9 N 9.343900 12.687027 13.156029 9.017600 10.155739 10 C 7.197945 5.855476 6.178419 4.053639 2.080111 11 C 6.593036 4.035207 5.229651 3.790685 1.345227 12 C 4.083235 3.012065 5.822690 2.419818 1.443817 13 C 4.030936 2.883121 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875091 2.436718 3.842159 15 C 3.713293 3.808268 5.596804 2.953027 5.047943 16 C 1.735557 4.222137 7.159200 2.933439 4.256974 17 C 1.713547 6.327681 9.523569 4.980242 5.912159 18 C 2.541054 6.343761 8.777351 4.077290 5.328710 19 C 8.184604 11.570422 12.255075 7.983140 9.155801 20 C 3.980310 7.628432 9.477669 4.755233 6.038317 21 C 4.696554 8.719169 10.834373 6.079153 7.036178 22 C 6.070422 9.944970 11.632045 6.965876 7.945264 23 C 6.760363 10.211986 11.214445 6.769181 7.987800 24 C 6.292556 9.303416 9.909747 5.610707 7.123343 25 C 4.977693 7.983455 8.970623 4.472271 6.099587 26 C 5.258510 2.373359 3.623314 2.355569 3.015539 27 C 6.417900 3.622585 2.346308 2.645483 3.656410 28 C 7.586999 4.076726 1.341878 4.030659 4.674994 29 C 7.831497 3.615303 2.349865 4.943025 5.150465 30 C 6.916897 2.342546 3.606890 4.793846 4.714926 31 C 5.596670 1.353438 4.065411 3.682804 3.684841 32 H 7.980653 6.930667 6.830556 4.780091 3.122100 33 H 6.782829 3.431384 5.015700 4.275462 2.135545 34 H 4.110055 4.777576 5.736062 0.976366 3.217360 35 H 2.840965 2.283568 6.222893 3.354573 4.114860 36 H 2.448668 7.237665 10.603240 6.044149 6.836054 37 H 4.420602 8.729431 11.363498 6.582093 7.289997 38 H 6.768007 10.807979 12.681181 7.988277 8.796412 39 H 7.118213 9.743888 9.749167 5.797403 7.448637 40 H 4.920742 7.362476 7.959606 3.619885 5.597354 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865274 4.503374 2.593573 5.987103 6.119495 43 H 7.356768 2.554236 4.507039 5.763261 5.446319 44 H 4.151772 2.309875 6.139982 3.358439 2.072981 45 H 3.489196 3.837085 6.765939 2.724385 2.041279 46 H 4.206825 4.649765 5.473887 2.615517 5.169267 47 H 3.464302 4.389197 6.571546 3.936616 5.953736 48 H 4.608589 3.471783 4.877947 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426364 6.416295 0.000000 9 N 9.162936 11.241683 7.628251 0.000000 10 C 1.320702 1.357182 5.717595 9.927941 0.000000 11 C 2.201903 1.320524 5.654941 11.322655 2.084633 12 C 2.428929 3.599160 3.369687 10.039907 3.467599 13 C 3.296759 4.404939 2.968399 10.008632 4.285968 14 C 4.602919 5.889424 2.476519 10.046346 5.720083 15 C 5.731835 6.920457 3.169829 10.357014 6.772327 16 C 4.697794 6.419055 1.303868 8.888699 5.968817 17 C 6.008219 8.025159 2.305286 7.756522 7.324423 18 C 5.221107 7.349928 1.377438 6.859215 6.524977 19 C 8.228265 10.366254 6.483145 1.162239 9.078705 20 C 5.608521 7.846400 2.461030 5.390397 6.827367 21 C 6.522755 8.777615 3.730526 4.829849 7.698393 22 C 7.247506 9.497790 4.874886 3.508082 8.313638 23 C 7.172038 9.376978 5.086128 2.591338 8.142565 24 C 6.347784 8.507670 4.248049 3.509883 7.318946 25 C 5.513704 7.703409 2.867339 4.832066 6.620206 26 C 4.032522 4.368328 4.425232 11.345276 4.659877 27 C 4.408338 4.469456 5.183497 11.515523 4.782693 28 C 5.496020 5.049859 6.532816 12.830094 5.634743 29 C 6.187668 5.515366 7.205976 13.918378 6.311915 30 C 5.926707 5.429382 6.685878 13.787728 6.218844 31 C 4.917778 4.876474 5.360282 12.567066 5.442904 32 H 2.099796 2.149816 6.334942 9.624538 1.081753 33 H 3.230629 2.148021 6.151667 12.269049 3.144841 34 H 3.229007 5.002055 1.921694 8.162675 4.361388 35 H 5.082051 6.130177 3.320910 10.942716 6.139864 36 H 6.876782 8.915204 3.348993 7.712113 8.177484 37 H 6.891982 9.104709 4.071571 5.633662 8.093852 38 H 8.079710 10.312239 5.833898 3.489092 9.114832 39 H 6.607974 8.650356 4.888179 3.492866 7.456529 40 H 5.101077 7.181623 2.519350 5.646940 6.183392 41 H 4.195572 4.527640 4.927262 10.708770 4.579670 42 H 7.135906 6.242025 8.279488 14.920586 7.138390 43 H 6.722918 6.104813 7.446189 14.699346 6.989624 44 H 3.256575 3.959820 4.084380 10.971978 4.115712 45 H 2.511934 4.184314 2.758651 9.215213 3.742739 46 H 5.628507 6.944561 2.986744 9.629661 6.651280 47 H 6.629795 7.911758 3.467922 10.535648 7.733246 48 H 6.080015 6.931679 4.176795 11.319268 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374598 1.552438 0.000000 14 C 4.788020 2.542724 1.564091 0.000000 15 C 5.879772 3.914628 2.559267 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204308 4.782157 4.813016 3.912256 4.670200 18 C 6.661863 4.379524 4.266508 3.668016 4.343728 19 C 10.360925 8.962790 8.925032 8.915562 9.256354 20 C 7.374863 5.359823 5.279504 4.930517 5.474338 21 C 8.368749 6.405272 6.525928 6.142996 6.763841 22 C 9.246663 7.484617 7.592216 7.340620 7.878805 23 C 9.242910 7.673304 7.625210 7.538688 7.927442 24 C 8.352172 6.826707 6.592806 6.594151 6.866883 25 C 7.375537 5.627575 5.337013 5.232399 5.557437 26 C 3.298164 2.514032 1.523567 2.534569 2.995632 27 C 3.710390 3.580682 2.532167 3.620003 3.662515 28 C 4.375658 4.720968 3.806714 4.767384 4.656428 29 C 4.688525 5.079994 4.350247 5.121795 5.096046 30 C 4.363247 4.392022 3.848214 4.420222 4.637410 31 C 3.672804 3.108369 2.562050 3.123245 3.615746 32 H 3.129314 4.453988 5.212208 6.623387 7.622729 33 H 1.081193 2.858399 3.576229 4.862502 5.899875 34 H 4.366779 2.653892 1.922022 2.480057 3.073656 35 H 4.908386 2.738589 2.167764 1.093678 2.154428 36 H 8.123990 5.740245 5.872317 4.948580 5.669750 37 H 8.615913 6.560194 6.818629 6.309552 7.041508 38 H 10.087250 8.347772 8.555201 8.272382 8.857742 39 H 8.597708 7.282548 6.933630 7.070183 7.209465 40 H 6.820340 5.136475 4.617539 4.606834 4.785562 41 H 3.993784 3.820293 2.723204 3.860303 3.814276 42 H 5.520901 6.127854 5.434079 6.172877 6.060656 43 H 5.014871 5.072944 4.697425 5.095098 5.350758 44 H 2.726358 1.091399 2.187958 2.814950 4.224996 45 H 3.301555 1.091499 2.176594 2.730011 4.173125 46 H 6.055747 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719759 3.026621 2.501583 3.716314 1.402132 22 C 5.975488 4.403886 3.772467 2.451255 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941790 3.762217 2.451888 2.423444 25 C 4.157096 3.761967 2.484975 3.717585 1.401496 26 C 3.860786 6.241048 5.752083 10.290044 6.760423 27 C 4.869611 7.232942 6.550393 10.525409 7.367877 28 C 6.123986 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983444 8.548523 12.909428 9.544153 30 C 5.868157 8.211954 7.959617 12.727805 9.090937 31 C 4.526454 6.850061 6.606926 11.486451 7.762238 32 H 6.751976 7.919935 7.032500 8.868951 7.123448 33 H 5.723516 7.622189 7.212807 11.277786 8.073481 34 H 2.436185 4.184682 3.169493 7.100536 3.779848 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214652 6.603664 2.938676 37 H 4.826334 2.738683 2.728250 4.582033 2.162193 38 H 6.863801 5.067703 4.646990 2.672758 3.406914 39 H 6.182554 5.881284 4.631995 2.674342 3.407062 40 H 3.777507 4.032295 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272196 9.761657 6.903005 42 H 7.638113 10.050433 9.625274 13.927485 10.614804 43 H 6.513101 8.771917 8.661002 13.621293 9.867024 44 H 3.381929 5.137871 5.005718 9.878827 6.125900 45 H 2.550381 3.917355 3.530035 8.124274 4.475613 46 H 2.764064 4.794655 4.184800 8.566125 5.079879 47 H 2.689892 4.481072 4.392490 9.426409 5.577313 48 H 3.434239 5.704168 5.400072 10.234684 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788560 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033784 9.075267 9.029450 7.920550 6.709397 27 C 8.700381 9.608580 9.363336 8.141100 7.055675 28 C 10.083193 10.991820 10.722638 9.478806 8.417615 29 C 10.843168 11.851459 11.708761 10.519750 9.377253 30 C 10.324455 11.432529 11.452552 10.358155 9.126896 31 C 8.970374 10.102102 10.183131 9.140825 7.877974 32 H 7.902016 8.349429 8.074896 7.306842 6.799999 33 H 9.095451 10.057649 10.110038 9.201408 8.145102 34 H 5.110584 6.003488 5.847818 4.729484 3.537599 35 H 6.800736 8.070155 8.398355 7.541222 6.166398 36 H 2.928702 4.249046 5.271935 5.285650 4.289519 37 H 1.085130 2.132942 3.388720 3.873456 3.402562 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394233 2.143169 1.084234 41 H 8.253193 9.046741 8.670194 7.395963 6.411844 42 H 11.920656 12.917994 12.746564 11.537071 10.416425 43 H 11.053955 12.214246 12.317444 11.269087 10.005220 44 H 7.092589 8.250102 8.560376 7.781436 6.545133 45 H 5.418994 6.519397 6.815964 6.094609 4.903513 46 H 6.435285 7.421493 7.300185 6.144110 4.914723 47 H 6.773052 7.928159 8.083020 7.119453 5.808730 48 H 7.826867 8.928786 8.928320 7.816194 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632362 5.619145 6.445093 7.211833 7.222893 33 H 3.133940 3.638430 4.047224 4.051549 3.593585 34 H 3.193906 3.608862 4.993664 5.875491 5.632471 35 H 2.760413 4.038208 4.995286 5.051054 4.097994 36 H 7.295015 8.309026 9.596138 10.023516 9.207203 37 H 8.337205 9.144829 10.514369 11.160489 10.517382 38 H 10.054514 10.633263 12.018611 12.848782 12.383771 39 H 8.143516 8.179306 9.463106 10.596736 10.576999 40 H 5.888123 6.118048 7.457735 8.466621 8.308274 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043477 45 H 3.459559 4.486998 5.711448 6.133493 5.428808 46 H 3.321163 3.652278 4.735097 5.441105 5.223923 47 H 4.005067 4.724221 5.637665 5.959448 5.405799 48 H 2.663180 3.187432 3.925586 4.235472 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483086 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432176 4.992599 4.943472 0.000000 35 H 2.826886 7.117660 4.779483 3.483022 0.000000 36 H 7.847486 8.722832 8.547673 5.226740 5.203740 37 H 9.140241 8.363643 9.278256 5.640311 6.814246 38 H 11.037464 9.107776 10.902371 7.027945 8.939605 39 H 9.436724 7.355931 9.471056 5.015973 8.079449 40 H 7.118463 6.432037 7.550258 2.749081 5.623584 41 H 3.368667 5.273177 4.193593 3.168536 4.519165 42 H 3.389583 7.994765 4.818570 6.929466 6.058259 43 H 2.135477 8.013882 4.107964 6.553552 4.569803 44 H 2.800646 5.152354 2.688989 3.638212 2.564083 45 H 4.101927 4.590905 3.792128 2.551069 3.022426 46 H 4.247330 7.394410 6.229619 2.649470 3.061933 47 H 4.426932 8.580167 6.823549 3.884172 2.514479 48 H 3.065670 7.872802 5.720515 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306844 0.000000 38 H 4.709202 2.457821 0.000000 39 H 6.300258 4.958165 4.303582 0.000000 40 H 4.761556 4.298864 4.957515 2.473736 0.000000 41 H 8.207777 8.808587 10.093150 7.332167 5.429166 42 H 11.086561 12.243702 13.920565 11.572730 9.485708 43 H 9.717751 11.163480 13.134151 11.540340 9.228527 44 H 6.028969 7.106490 9.059778 8.294945 6.099159 45 H 4.822912 5.523295 7.340199 6.664956 4.587887 46 H 5.806157 6.871085 8.446832 6.371401 4.035806 47 H 5.371778 6.958747 8.857330 7.538858 5.152540 48 H 6.700820 8.106797 9.918422 8.081798 5.696716 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491170 6.396888 6.059439 4.762529 4.399947 47 H 4.892507 6.874093 5.986095 4.910844 4.820451 48 H 3.549988 5.132953 4.547080 4.414829 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307193 0.0724261 0.0656038 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917495194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000019 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2563 2503. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2858 2397. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000005 -0.000000367 -0.000000240 2 9 0.000000037 0.000000445 0.000000347 3 9 0.000000380 0.000001063 0.000000333 4 8 0.000000077 0.000000134 0.000000105 5 7 -0.000000234 -0.000000022 0.000000499 6 7 0.000000091 -0.000000032 0.000000761 7 7 -0.000000118 0.000000098 0.000001095 8 7 -0.000000036 -0.000000108 -0.000000544 9 7 -0.000000457 -0.000001035 -0.000000594 10 6 -0.000000088 0.000000130 0.000000588 11 6 0.000000192 0.000000496 0.000000699 12 6 -0.000000076 -0.000000098 0.000000268 13 6 0.000000002 0.000000222 0.000000105 14 6 0.000000128 0.000000208 -0.000000122 15 6 0.000000209 0.000000337 -0.000000360 16 6 0.000000111 -0.000000199 -0.000000319 17 6 -0.000000316 -0.000000547 -0.000000375 18 6 -0.000000411 -0.000000398 -0.000000298 19 6 -0.000000191 -0.000001078 -0.000000387 20 6 -0.000000201 -0.000000600 -0.000000275 21 6 -0.000000294 -0.000000866 -0.000000284 22 6 -0.000000325 -0.000000970 -0.000000490 23 6 -0.000000369 -0.000000811 -0.000000390 24 6 -0.000000135 -0.000000633 -0.000000409 25 6 -0.000000043 -0.000000503 -0.000000516 26 6 0.000000120 0.000000513 0.000000268 27 6 0.000000286 0.000000658 0.000000136 28 6 0.000000240 0.000000977 0.000000226 29 6 0.000000358 0.000000960 0.000000430 30 6 0.000000394 0.000000783 0.000000274 31 6 0.000000335 0.000000548 0.000000134 32 1 -0.000000201 -0.000000037 0.000000873 33 1 -0.000000013 0.000000379 0.000000754 34 1 0.000000070 0.000000056 -0.000000098 35 1 0.000000064 0.000000176 -0.000000128 36 1 -0.000000153 -0.000000709 -0.000000557 37 1 -0.000000312 -0.000000930 -0.000000445 38 1 -0.000000406 -0.000001161 -0.000000501 39 1 -0.000000114 -0.000000519 -0.000000448 40 1 -0.000000070 -0.000000261 -0.000000428 41 1 0.000000249 0.000000584 0.000000167 42 1 0.000000420 0.000001165 0.000000469 43 1 0.000000304 0.000000868 0.000000412 44 1 -0.000000041 0.000000124 0.000000324 45 1 -0.000000116 -0.000000127 0.000000278 46 1 0.000000185 0.000000311 -0.000000432 47 1 0.000000195 0.000000263 -0.000000563 48 1 0.000000267 0.000000513 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001165 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000050 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 2.27D-11 DEPred=-5.49D-12 R=-4.14D+00 Trust test=-4.14D+00 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.63571419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958415D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 -0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 -0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A36 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 0.00000 0.00000 2.15862 A42 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A43 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A44 2.24828 0.00000 0.00000 -0.00000 -0.00000 2.24828 A45 1.98995 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 -0.00000 -0.00000 2.20493 A48 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A50 2.07491 -0.00000 0.00000 0.00000 0.00000 2.07491 A51 2.10862 0.00000 0.00000 -0.00000 -0.00000 2.10862 A52 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A53 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A54 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 -0.00000 0.00000 -0.00000 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0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 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=-5.654672D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974689 6.690761 2 9 0 -2.005712 10.809889 2.800686 3 9 0 2.376881 9.376344 -0.045206 4 8 0 1.082203 8.429155 4.468246 5 7 0 1.113726 11.197463 5.094418 6 7 0 2.110730 10.925700 5.960573 7 7 0 2.709674 12.600567 4.564308 8 7 0 -0.487485 7.381428 6.489831 9 7 0 3.762026 4.214168 11.976208 10 6 0 3.041272 11.791811 5.602527 11 6 0 1.488461 12.192838 4.270744 12 6 0 -0.111224 10.433394 5.111895 13 6 0 -0.056027 9.193828 4.178893 14 6 0 -1.351086 8.339119 4.375555 15 6 0 -1.359639 7.114140 3.454089 16 6 0 -1.472872 7.892051 5.805472 17 6 0 -2.183146 7.278340 8.048180 18 6 0 -0.863339 7.033938 7.768628 19 6 0 2.979137 4.695372 11.264641 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114190 6.366095 10.060064 22 6 0 0.815954 5.792537 10.910348 23 6 0 2.015209 5.286092 10.390444 24 6 0 2.268736 5.363320 9.014990 25 6 0 1.329043 5.936210 8.173048 26 6 0 0.063084 9.648903 2.729764 27 6 0 1.179771 9.297355 1.971189 28 6 0 1.290967 9.730392 0.659123 29 6 0 0.322972 10.513903 0.051133 30 6 0 -0.795760 10.871925 0.795769 31 6 0 -0.904814 10.438426 2.106544 32 1 0 3.992244 11.844984 6.115377 33 1 0 0.847747 12.585385 3.493330 34 1 0 0.913499 7.994714 5.326202 35 1 0 -2.211899 8.970714 4.138447 36 1 0 -2.733202 7.070674 8.954774 37 1 0 -1.027597 6.774988 10.479589 38 1 0 0.624866 5.741253 11.976802 39 1 0 3.197446 4.972047 8.613623 40 1 0 1.520218 5.990328 7.107175 41 1 0 1.956272 8.687225 2.415416 42 1 0 0.444782 10.833873 -0.977526 43 1 0 -1.585663 11.482755 0.372737 44 1 0 -0.939444 11.086310 4.830998 45 1 0 -0.257530 10.108590 6.143625 46 1 0 -0.475117 6.499509 3.636288 47 1 0 -2.250845 6.507580 3.634407 48 1 0 -1.360418 7.421573 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907968 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436664 3.891312 5.597122 2.838418 0.000000 6 N 5.915079 5.190703 6.208118 3.085068 1.348369 7 N 7.622598 5.343384 5.635067 4.478679 2.190152 8 N 2.553890 5.260148 7.408846 2.765585 4.367285 9 N 9.343900 12.687023 13.156029 9.017598 10.155735 10 C 7.197946 5.855471 6.178413 4.053640 2.080111 11 C 6.593033 4.035203 5.229660 3.790694 1.345227 12 C 4.083234 3.012063 5.822690 2.419819 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875092 2.436718 3.842160 15 C 3.713294 3.808268 5.596804 2.953027 5.047944 16 C 1.735558 4.222136 7.159201 2.933438 4.256974 17 C 1.713547 6.327678 9.523569 4.980242 5.912157 18 C 2.541054 6.343758 8.777351 4.077289 5.328707 19 C 8.184603 11.570418 12.255075 7.983138 9.155796 20 C 3.980310 7.628429 9.477669 4.755232 6.038314 21 C 4.696554 8.719159 10.834367 6.079145 7.036159 22 C 6.070422 9.944961 11.632039 6.965869 7.945247 23 C 6.760362 10.211982 11.214445 6.769179 7.987796 24 C 6.292555 9.303418 9.909753 5.610712 7.123353 25 C 4.977691 7.983459 8.970629 4.472278 6.099599 26 C 5.258510 2.373359 3.623314 2.355569 3.015538 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030659 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150463 30 C 6.916896 2.342547 3.606890 4.793846 4.714923 31 C 5.596670 1.353438 4.065411 3.682803 3.684838 32 H 7.980655 6.930662 6.830547 4.780091 3.122100 33 H 6.782825 3.431380 5.015719 4.275474 2.135545 34 H 4.110056 4.777576 5.736063 0.976365 3.217362 35 H 2.840965 2.283567 6.222893 3.354573 4.114860 36 H 2.448669 7.237663 10.603240 6.044148 6.836051 37 H 4.420603 8.729415 11.363487 6.582080 7.289967 38 H 6.768008 10.807965 12.681172 7.988266 8.796387 39 H 7.118212 9.743894 9.749178 5.797413 7.448658 40 H 4.920740 7.362486 7.959619 3.619901 5.597382 41 H 6.556614 4.511258 2.589683 2.246043 3.766727 42 H 8.865273 4.503374 2.593572 5.987103 6.119492 43 H 7.356767 2.554236 4.507039 5.763260 5.446316 44 H 4.151770 2.309871 6.139980 3.358440 2.072981 45 H 3.489194 3.837083 6.765939 2.724386 2.041280 46 H 4.206826 4.649766 5.473889 2.615517 5.169268 47 H 3.464304 4.389196 6.571546 3.936616 5.953736 48 H 4.608591 3.471784 4.877946 3.352112 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416298 0.000000 9 N 9.162931 11.241681 7.628251 0.000000 10 C 1.320702 1.357182 5.717597 9.927939 0.000000 11 C 2.201903 1.320524 5.654943 11.322652 2.084632 12 C 2.428929 3.599160 3.369685 10.039902 3.467600 13 C 3.296756 4.404942 2.968398 10.008629 4.285967 14 C 4.602918 5.889426 2.476519 10.046346 5.720083 15 C 5.731833 6.920460 3.169830 10.357017 6.772326 16 C 4.697796 6.419057 1.303868 8.888699 5.968819 17 C 6.008220 8.025157 2.305287 7.756522 7.324424 18 C 5.221107 7.349928 1.377438 6.859215 6.524978 19 C 8.228260 10.366252 6.483145 1.162239 9.078703 20 C 5.608519 7.846399 2.461030 5.390397 6.827367 21 C 6.522737 8.777596 3.730524 4.829850 7.698375 22 C 7.247488 9.497772 4.874885 3.508082 8.313621 23 C 7.172034 9.376977 5.086128 2.591339 8.142563 24 C 6.347795 8.507687 4.248051 3.509883 7.318962 25 C 5.513719 7.703428 2.867341 4.832066 6.620224 26 C 4.032516 4.368329 4.425231 11.345274 4.659873 27 C 4.408330 4.469460 5.183497 11.515521 4.782689 28 C 5.496012 5.049862 6.532816 12.830093 5.634737 29 C 6.187661 5.515366 7.205976 13.918376 6.311908 30 C 5.926701 5.429379 6.685877 13.787725 6.218837 31 C 4.917772 4.876472 5.360281 12.567062 5.442899 32 H 2.099795 2.149816 6.334944 9.624536 1.081753 33 H 3.230629 2.148021 6.151669 12.269047 3.144841 34 H 3.229004 5.002060 1.921694 8.162672 4.361389 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876783 8.915201 3.348994 7.712112 8.177484 37 H 6.891953 9.104675 4.071567 5.633662 8.093821 38 H 8.079684 10.312210 5.833896 3.489092 9.114804 39 H 6.607996 8.650387 4.888181 3.492866 7.456558 40 H 5.101108 7.181660 2.519353 5.646940 6.183427 41 H 4.195565 4.527647 4.927262 10.708769 4.579667 42 H 7.135898 6.242024 8.279488 14.920584 7.138383 43 H 6.722911 6.104808 7.446188 14.699342 6.989617 44 H 3.256577 3.959817 4.084379 10.971973 4.115712 45 H 2.511938 4.184315 2.758650 9.215208 3.742742 46 H 5.628505 6.944567 2.986744 9.629664 6.651281 47 H 6.629794 7.911760 3.467924 10.535654 7.733246 48 H 6.080010 6.931681 4.176795 11.319270 6.978182 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374602 1.552438 0.000000 14 C 4.788022 2.542723 1.564091 0.000000 15 C 5.879776 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965393 2.519490 1.503118 2.479308 17 C 7.204305 4.782154 4.813015 3.912257 4.670203 18 C 6.661862 4.379521 4.266506 3.668016 4.343730 19 C 10.360922 8.962785 8.925029 8.915562 9.256357 20 C 7.374861 5.359818 5.279501 4.930517 5.474341 21 C 8.368731 6.405256 6.525920 6.142995 6.763846 22 C 9.246646 7.484602 7.592208 7.340618 7.878810 23 C 9.242907 7.673299 7.625207 7.538688 7.927445 24 C 8.352186 6.826713 6.592810 6.594153 6.866883 25 C 7.375553 5.627583 5.337019 5.232401 5.557437 26 C 3.298169 2.514032 1.523566 2.534569 2.995632 27 C 3.710399 3.580682 2.532167 3.620004 3.662516 28 C 4.375666 4.720967 3.806714 4.767384 4.656428 29 C 4.688529 5.079993 4.350247 5.121795 5.096046 30 C 4.363247 4.392021 3.848213 4.420222 4.637410 31 C 3.672804 3.108368 2.562049 3.123245 3.615746 32 H 3.129313 4.453988 5.212206 6.623386 7.622728 33 H 1.081194 2.858399 3.576236 4.862505 5.899882 34 H 4.366785 2.653892 1.922023 2.480059 3.073658 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123985 5.740241 5.872316 4.948580 5.669753 37 H 8.615881 6.560168 6.818615 6.309547 7.041514 38 H 10.087223 8.347752 8.555190 8.272379 8.857749 39 H 8.597735 7.282561 6.933639 7.070187 7.209464 40 H 6.820372 5.136494 4.617553 4.606838 4.785558 41 H 3.993796 3.820294 2.723205 3.860303 3.814277 42 H 5.520905 6.127853 5.434079 6.172877 6.060657 43 H 5.014869 5.072943 4.697424 5.095097 5.350758 44 H 2.726354 1.091399 2.187957 2.814949 4.224994 45 H 3.301554 1.091499 2.176595 2.730012 4.173125 46 H 6.055754 4.217260 2.780181 2.167488 1.092404 47 H 6.834434 4.708818 3.511356 2.171037 1.093014 48 H 5.861768 4.237485 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228160 0.000000 21 C 4.719758 3.026623 2.501583 3.716315 1.402132 22 C 5.975487 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540317 4.941789 3.762217 2.451888 2.423444 25 C 4.157097 3.761965 2.484975 3.717585 1.401496 26 C 3.860786 6.241047 5.752082 10.290042 6.760421 27 C 4.869611 7.232942 6.550393 10.525408 7.367877 28 C 6.123986 8.525267 7.902972 11.860791 8.747644 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868156 8.211952 7.959615 12.727802 9.090935 31 C 4.526454 6.850060 6.606925 11.486448 7.762236 32 H 6.751978 7.919937 7.032502 8.868949 7.123448 33 H 5.723517 7.622184 7.212804 11.277784 8.073479 34 H 2.436186 4.184682 3.169493 7.100534 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603663 2.938676 37 H 4.826331 2.738687 2.728250 4.582033 2.162193 38 H 6.863800 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881282 4.631996 2.674342 3.407062 40 H 3.777508 4.032291 2.684770 4.592372 2.151113 41 H 4.887106 7.130763 6.272196 9.761656 6.903005 42 H 7.638113 10.050432 9.625273 13.927484 10.614803 43 H 6.513100 8.771916 8.661000 13.621290 9.867022 44 H 3.381928 5.137868 5.005715 9.878822 6.125896 45 H 2.550382 3.917351 3.530031 8.124269 4.475608 46 H 2.764064 4.794657 4.184802 8.566129 5.079882 47 H 2.689893 4.481076 4.392494 9.426414 5.577318 48 H 3.434239 5.704170 5.400074 10.234686 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033775 9.075259 9.029448 7.920554 6.709402 27 C 8.700374 9.608573 9.363335 8.141106 7.055681 28 C 10.083187 10.991814 10.722637 9.478811 8.417621 29 C 10.843161 11.851452 11.708760 10.519755 9.377258 30 C 10.324447 11.432521 11.452549 10.358159 9.126901 31 C 8.970365 10.102094 10.183128 9.140829 7.877978 32 H 7.901999 8.349412 8.074895 7.306860 6.800019 33 H 9.095432 10.057632 10.110036 9.201422 8.145117 34 H 5.110576 6.003482 5.847816 4.729488 3.537605 35 H 6.800733 8.070152 8.398355 7.541224 6.166401 36 H 2.928706 4.249049 5.271934 5.285647 4.289515 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408441 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253187 9.046736 8.670194 7.395969 6.411851 42 H 11.920649 12.917987 12.746563 11.537076 10.416431 43 H 11.053947 12.214237 12.317442 11.269091 10.005225 44 H 7.092574 8.250089 8.560371 7.781441 6.545140 45 H 5.418977 6.519381 6.815959 6.094616 4.903522 46 H 6.435291 7.421498 7.300188 6.144110 4.914722 47 H 6.773062 7.928169 8.083025 7.119453 5.808728 48 H 7.826870 8.928790 8.928322 7.816194 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632356 5.619138 6.445084 7.211823 7.222884 33 H 3.133952 3.638447 4.047242 4.051561 3.593592 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760413 4.038208 4.995286 5.051054 4.097994 36 H 7.295014 8.309026 9.596138 10.023515 9.207202 37 H 8.337191 9.144817 10.514357 11.160476 10.517368 38 H 10.054503 10.633253 12.018601 12.848771 12.383759 39 H 8.143525 8.179317 9.463117 10.596746 10.577008 40 H 5.888135 6.118061 7.457748 8.466632 8.308285 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736125 3.983709 4.921157 4.976792 4.043474 45 H 3.459559 4.486998 5.711448 6.133492 5.428806 46 H 3.321164 3.652279 4.735099 5.441107 5.223924 47 H 4.005067 4.724221 5.637665 5.959448 5.405798 48 H 2.663180 3.187431 3.925585 4.235472 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483080 0.000000 33 H 3.099045 4.160671 0.000000 34 H 4.432176 4.992599 4.943481 0.000000 35 H 2.826885 7.117659 4.779483 3.483023 0.000000 36 H 7.847485 8.722834 8.547666 5.226740 5.203741 37 H 9.140227 8.363612 9.278224 5.640300 6.814240 38 H 11.037452 9.107748 10.902344 7.027935 8.939601 39 H 9.436732 7.355963 9.471082 5.015981 8.079452 40 H 7.118474 6.432073 7.550289 2.749097 5.623588 41 H 3.368667 5.273171 4.193611 3.168537 4.519165 42 H 3.389583 7.994755 4.818582 6.929466 6.058258 43 H 2.135477 8.013873 4.107965 6.553552 4.569802 44 H 2.800644 5.152354 2.688983 3.638212 2.564082 45 H 4.101926 4.590908 3.792125 2.551070 3.022426 46 H 4.247331 7.394409 6.229630 2.649472 3.061933 47 H 4.426931 8.580166 6.823554 3.884174 2.514479 48 H 3.065670 7.872798 5.720523 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306855 0.000000 38 H 4.709207 2.457822 0.000000 39 H 6.300254 4.958166 4.303582 0.000000 40 H 4.761549 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808576 10.093141 7.332178 5.429180 42 H 11.086561 12.243689 13.920554 11.572739 9.485720 43 H 9.717750 11.163465 13.134139 11.540348 9.228537 44 H 6.028966 7.106466 9.059758 8.294957 6.099176 45 H 4.822908 5.523268 7.340178 6.664969 4.587907 46 H 5.806159 6.871092 8.446839 6.371399 4.035800 47 H 5.371782 6.958761 8.857343 7.538854 5.152532 48 H 6.700823 8.106801 9.918427 8.081797 5.696713 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976517 4.522262 0.000000 45 H 4.562975 7.192362 6.079096 1.773114 0.000000 46 H 3.491172 6.396889 6.059440 4.762528 4.399948 47 H 4.892508 6.874092 5.986094 4.910842 4.820451 48 H 3.549987 5.132953 4.547081 4.414827 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918009043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000018 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2415 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2451 1407. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000107 -0.000000322 -0.000000365 2 9 0.000000110 0.000000436 0.000000214 3 9 0.000000388 0.000001061 0.000000316 4 8 0.000000098 0.000000270 -0.000000056 5 7 -0.000000052 0.000000138 0.000000567 6 7 -0.000000093 -0.000000109 0.000000557 7 7 -0.000000063 0.000000188 0.000000888 8 7 0.000000010 -0.000000264 -0.000000185 9 7 -0.000000386 -0.000001088 -0.000000534 10 6 -0.000000149 0.000000121 0.000000837 11 6 0.000000026 0.000000240 0.000000725 12 6 -0.000000041 0.000000090 0.000000326 13 6 0.000000109 0.000000212 0.000000101 14 6 0.000000086 0.000000088 -0.000000183 15 6 0.000000178 0.000000316 -0.000000391 16 6 -0.000000100 -0.000000035 -0.000000202 17 6 -0.000000077 -0.000000516 -0.000000484 18 6 -0.000000099 -0.000000486 -0.000000324 19 6 -0.000000200 -0.000001056 -0.000000375 20 6 -0.000000165 -0.000000590 -0.000000435 21 6 -0.000000297 -0.000000836 -0.000000505 22 6 -0.000000454 -0.000000936 -0.000000436 23 6 -0.000000318 -0.000000832 -0.000000526 24 6 -0.000000175 -0.000000566 -0.000000539 25 6 -0.000000204 -0.000000429 -0.000000377 26 6 0.000000197 0.000000474 0.000000191 27 6 0.000000251 0.000000655 0.000000211 28 6 0.000000355 0.000000895 0.000000284 29 6 0.000000360 0.000000980 0.000000368 30 6 0.000000255 0.000000835 0.000000355 31 6 0.000000208 0.000000586 0.000000212 32 1 -0.000000134 -0.000000021 0.000000892 33 1 0.000000042 0.000000354 0.000000794 34 1 -0.000000023 0.000000011 0.000000021 35 1 0.000000103 0.000000165 -0.000000097 36 1 -0.000000244 -0.000000727 -0.000000497 37 1 -0.000000338 -0.000000977 -0.000000418 38 1 -0.000000418 -0.000001200 -0.000000455 39 1 -0.000000119 -0.000000492 -0.000000424 40 1 -0.000000038 -0.000000270 -0.000000344 41 1 0.000000222 0.000000601 0.000000159 42 1 0.000000425 0.000001178 0.000000423 43 1 0.000000303 0.000000873 0.000000389 44 1 -0.000000018 0.000000063 0.000000402 45 1 -0.000000077 -0.000000145 0.000000245 46 1 0.000000207 0.000000305 -0.000000430 47 1 0.000000198 0.000000256 -0.000000568 48 1 0.000000261 0.000000507 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001200 RMS 0.000000451 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 0.000000029 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 1.59D-11 DEPred=-5.65D-12 R=-2.81D+00 Trust test=-2.81D+00 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.27797953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958422D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 -0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 -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 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.278840D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974693 6.690764 2 9 0 -2.005713 10.809890 2.800683 3 9 0 2.376879 9.376339 -0.045206 4 8 0 1.082202 8.429158 4.468247 5 7 0 1.113727 11.197465 5.094416 6 7 0 2.110729 10.925706 5.960576 7 7 0 2.709680 12.600561 4.564301 8 7 0 -0.487485 7.381431 6.489834 9 7 0 3.762026 4.214164 11.976206 10 6 0 3.041274 11.791812 5.602527 11 6 0 1.488468 12.192833 4.270736 12 6 0 -0.111223 10.433397 5.111894 13 6 0 -0.056027 9.193830 4.178893 14 6 0 -1.351087 8.339122 4.375557 15 6 0 -1.359641 7.114142 3.454093 16 6 0 -1.472872 7.892056 5.805475 17 6 0 -2.183146 7.278343 8.048182 18 6 0 -0.863339 7.033941 7.768630 19 6 0 2.979137 4.695369 11.264640 20 6 0 0.124099 6.441116 8.680367 21 6 0 -0.114197 6.366078 10.060063 22 6 0 0.815947 5.792519 10.910347 23 6 0 2.015210 5.286090 10.390444 24 6 0 2.268743 5.363335 9.014991 25 6 0 1.329050 5.936226 8.173051 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297353 1.971189 28 6 0 1.290966 9.730388 0.659122 29 6 0 0.322971 10.513899 0.051131 30 6 0 -0.795761 10.871922 0.795766 31 6 0 -0.904815 10.438426 2.106542 32 1 0 3.992244 11.844987 6.115379 33 1 0 0.847757 12.585376 3.493318 34 1 0 0.913497 7.994717 5.326203 35 1 0 -2.211900 8.970717 4.138449 36 1 0 -2.733202 7.070677 8.954776 37 1 0 -1.027610 6.774958 10.479588 38 1 0 0.624853 5.741222 11.976798 39 1 0 3.197458 4.972075 8.613626 40 1 0 1.520231 5.990357 7.107179 41 1 0 1.956270 8.687224 2.415417 42 1 0 0.444780 10.833867 -0.977528 43 1 0 -1.585664 11.482752 0.372734 44 1 0 -0.939443 11.086314 4.830998 45 1 0 -0.257528 10.108594 6.143624 46 1 0 -0.475118 6.499512 3.636291 47 1 0 -2.250847 6.507582 3.634413 48 1 0 -1.360422 7.421573 2.405475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907971 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240740 4.790052 0.000000 5 N 5.436665 3.891315 5.597121 2.838416 0.000000 6 N 5.915079 5.190706 6.208123 3.085071 1.348369 7 N 7.622600 5.343387 5.635062 4.478674 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367286 9 N 9.343901 12.687026 13.156027 9.017599 10.155739 10 C 7.197947 5.855474 6.178416 4.053640 2.080111 11 C 6.593036 4.035205 5.229653 3.790687 1.345227 12 C 4.083236 3.012065 5.822690 2.419819 1.443817 13 C 4.030936 2.883121 4.878049 1.401433 2.494205 14 C 2.844724 3.002241 5.875092 2.436718 3.842160 15 C 3.713293 3.808268 5.596804 2.953027 5.047943 16 C 1.735557 4.222138 7.159200 2.933438 4.256974 17 C 1.713547 6.327681 9.523568 4.980242 5.912159 18 C 2.541054 6.343761 8.777351 4.077290 5.328710 19 C 8.184604 11.570422 12.255073 7.983139 9.155800 20 C 3.980310 7.628432 9.477668 4.755232 6.038317 21 C 4.696554 8.719167 10.834371 6.079151 7.036174 22 C 6.070422 9.944969 11.632042 6.965874 7.945260 23 C 6.760363 10.211985 11.214443 6.769180 7.987799 24 C 6.292556 9.303416 9.909747 5.610707 7.123345 25 C 4.977692 7.983456 8.970623 4.472272 6.099590 26 C 5.258511 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.587000 4.076726 1.341878 4.030659 4.674993 29 C 7.831497 3.615303 2.349865 4.943025 5.150464 30 C 6.916898 2.342547 3.606890 4.793846 4.714924 31 C 5.596671 1.353438 4.065411 3.682804 3.684840 32 H 7.980654 6.930665 6.830552 4.780091 3.122100 33 H 6.782829 3.431382 5.015704 4.275465 2.135545 34 H 4.110055 4.777576 5.736062 0.976366 3.217361 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237666 10.603240 6.044148 6.836054 37 H 4.420603 8.729429 11.363495 6.582090 7.289991 38 H 6.768007 10.807977 12.681178 7.988274 8.796407 39 H 7.118213 9.743889 9.749168 5.797405 7.448642 40 H 4.920742 7.362478 7.959607 3.619887 5.597360 41 H 6.556614 4.511258 2.589683 2.246042 3.766725 42 H 8.865274 4.503374 2.593572 5.987103 6.119493 43 H 7.356769 2.554236 4.507039 5.763260 5.446318 44 H 4.151772 2.309874 6.139982 3.358440 2.072981 45 H 3.489196 3.837085 6.765939 2.724385 2.041279 46 H 4.206825 4.649765 5.473888 2.615517 5.169267 47 H 3.464302 4.389197 6.571546 3.936616 5.953736 48 H 4.608589 3.471783 4.877947 3.352114 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416296 0.000000 9 N 9.162936 11.241684 7.628251 0.000000 10 C 1.320702 1.357182 5.717596 9.927942 0.000000 11 C 2.201903 1.320524 5.654942 11.322655 2.084632 12 C 2.428929 3.599160 3.369686 10.039906 3.467600 13 C 3.296759 4.404940 2.968398 10.008631 4.285967 14 C 4.602919 5.889424 2.476519 10.046346 5.720083 15 C 5.731835 6.920457 3.169829 10.357015 6.772327 16 C 4.697795 6.419056 1.303868 8.888699 5.968819 17 C 6.008221 8.025160 2.305286 7.756522 7.324425 18 C 5.221109 7.349929 1.377438 6.859216 6.524978 19 C 8.228264 10.366254 6.483146 1.162239 9.078706 20 C 5.608521 7.846401 2.461030 5.390397 6.827369 21 C 6.522752 8.777612 3.730526 4.829850 7.698390 22 C 7.247503 9.497787 4.874886 3.508083 8.313636 23 C 7.172038 9.376979 5.086128 2.591339 8.142566 24 C 6.347787 8.507674 4.248050 3.509884 7.318951 25 C 5.513708 7.703414 2.867340 4.832066 6.620211 26 C 4.032520 4.368327 4.425232 11.345275 4.659876 27 C 4.408335 4.469456 5.183497 11.515521 4.782691 28 C 5.496017 5.049858 6.532816 12.830092 5.634740 29 C 6.187665 5.515364 7.205976 13.918376 6.311912 30 C 5.926705 5.429380 6.685878 13.787727 6.218841 31 C 4.917776 4.876472 5.360282 12.567065 5.442902 32 H 2.099795 2.149816 6.334943 9.624539 1.081753 33 H 3.230629 2.148021 6.151668 12.269049 3.144841 34 H 3.229007 5.002057 1.921693 8.162674 4.361389 35 H 5.082051 6.130177 3.320910 10.942716 6.139864 36 H 6.876784 8.915204 3.348993 7.712114 8.177485 37 H 6.891977 9.104703 4.071570 5.633662 8.093847 38 H 8.079705 10.312234 5.833898 3.489092 9.114827 39 H 6.607979 8.650363 4.888179 3.492866 7.456536 40 H 5.101084 7.181631 2.519350 5.646940 6.183400 41 H 4.195570 4.527641 4.927262 10.708769 4.579669 42 H 7.135903 6.242023 8.279488 14.920584 7.138387 43 H 6.722915 6.104810 7.446189 14.699345 6.989621 44 H 3.256576 3.959819 4.084380 10.971976 4.115712 45 H 2.511935 4.184315 2.758651 9.215212 3.742740 46 H 5.628507 6.944562 2.986744 9.629662 6.651281 47 H 6.629796 7.911758 3.467922 10.535650 7.733246 48 H 6.080014 6.931679 4.176795 11.319269 6.978184 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542724 1.564091 0.000000 15 C 5.879772 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204308 4.782156 4.813016 3.912256 4.670201 18 C 6.661863 4.379524 4.266507 3.668016 4.343728 19 C 10.360925 8.962788 8.925031 8.915562 9.256355 20 C 7.374863 5.359822 5.279503 4.930517 5.474339 21 C 8.368746 6.405268 6.525926 6.142996 6.763842 22 C 9.246660 7.484614 7.592214 7.340620 7.878806 23 C 9.242910 7.673302 7.625209 7.538688 7.927443 24 C 8.352175 6.826708 6.592806 6.594151 6.866883 25 C 7.375541 5.627576 5.337014 5.232399 5.557437 26 C 3.298164 2.514032 1.523567 2.534569 2.995632 27 C 3.710392 3.580682 2.532167 3.620004 3.662515 28 C 4.375659 4.720968 3.806714 4.767384 4.656428 29 C 4.688525 5.079994 4.350247 5.121795 5.096046 30 C 4.363246 4.392022 3.848214 4.420222 4.637411 31 C 3.672803 3.108369 2.562050 3.123246 3.615746 32 H 3.129313 4.453988 5.212208 6.623387 7.622729 33 H 1.081193 2.858399 3.576230 4.862502 5.899876 34 H 4.366781 2.653892 1.922022 2.480057 3.073656 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123990 5.740244 5.872316 4.948580 5.669751 37 H 8.615907 6.560188 6.818626 6.309551 7.041510 38 H 10.087245 8.347768 8.555199 8.272381 8.857744 39 H 8.597714 7.282550 6.933631 7.070184 7.209464 40 H 6.820347 5.136479 4.617541 4.606835 4.785560 41 H 3.993787 3.820293 2.723204 3.860303 3.814276 42 H 5.520901 6.127853 5.434079 6.172877 6.060657 43 H 5.014869 5.072944 4.697425 5.095098 5.350758 44 H 2.726358 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176595 2.730012 4.173125 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834431 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228161 0.000000 21 C 4.719759 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941790 3.762217 2.451889 2.423444 25 C 4.157096 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241048 5.752083 10.290043 6.760422 27 C 4.869611 7.232942 6.550393 10.525408 7.367876 28 C 6.123986 8.525268 7.902972 11.860791 8.747643 29 C 6.573552 8.983445 8.548523 12.909427 9.544152 30 C 5.868157 8.211954 7.959617 12.727804 9.090937 31 C 4.526455 6.850061 6.606927 11.486451 7.762237 32 H 6.751977 7.919937 7.032502 8.868952 7.123449 33 H 5.723516 7.622189 7.212806 11.277786 8.073481 34 H 2.436185 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214651 6.603664 2.938676 37 H 4.826333 2.738684 2.728250 4.582033 2.162193 38 H 6.863801 5.067704 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777507 4.032294 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272195 9.761656 6.903004 42 H 7.638113 10.050433 9.625274 13.927484 10.614803 43 H 6.513102 8.771918 8.661002 13.621292 9.867024 44 H 3.381928 5.137871 5.005717 9.878826 6.125899 45 H 2.550382 3.917354 3.530034 8.124273 4.475612 46 H 2.764064 4.794656 4.184801 8.566126 5.079880 47 H 2.689893 4.481073 4.392491 9.426410 5.577315 48 H 3.434239 5.704168 5.400072 10.234685 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033782 9.075265 9.029449 7.920550 6.709398 27 C 8.700379 9.608577 9.363335 8.141100 7.055675 28 C 10.083191 10.991818 10.722637 9.478806 8.417615 29 C 10.843166 11.851457 11.708760 10.519750 9.377253 30 C 10.324454 11.432527 11.452551 10.358156 9.126897 31 C 8.970372 10.102101 10.183130 9.140825 7.877974 32 H 7.902014 8.349427 8.074897 7.306847 6.800005 33 H 9.095447 10.057645 10.110038 9.201411 8.145105 34 H 5.110582 6.003486 5.847817 4.729484 3.537599 35 H 6.800736 8.070154 8.398355 7.541222 6.166399 36 H 2.928704 4.249047 5.271936 5.285650 4.289518 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253191 9.046739 8.670193 7.395963 6.411844 42 H 11.920655 12.917992 12.746563 11.537071 10.416425 43 H 11.053954 12.214244 12.317444 11.269087 10.005221 44 H 7.092586 8.250099 8.560374 7.781436 6.545134 45 H 5.418990 6.519393 6.815963 6.094610 4.903514 46 H 6.435286 7.421494 7.300185 6.144110 4.914723 47 H 6.773054 7.928161 8.083021 7.119453 5.808729 48 H 7.826868 8.928787 8.928320 7.816194 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632360 5.619142 6.445089 7.211828 7.222889 33 H 3.133943 3.638434 4.047228 4.051551 3.593586 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295015 8.309026 9.596138 10.023516 9.207203 37 H 8.337202 9.144826 10.514367 11.160487 10.517379 38 H 10.054512 10.633260 12.018609 12.848779 12.383768 39 H 8.143517 8.179307 9.463107 10.596736 10.577000 40 H 5.888124 6.118050 7.457737 8.466622 8.308275 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043476 45 H 3.459559 4.486998 5.711448 6.133493 5.428808 46 H 3.321163 3.652278 4.735097 5.441105 5.223923 47 H 4.005067 4.724221 5.637665 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235472 3.849014 31 32 33 34 35 31 C 0.000000 32 H 6.483084 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432177 4.992600 4.943475 0.000000 35 H 2.826886 7.117659 4.779482 3.483022 0.000000 36 H 7.847486 8.722834 8.547672 5.226740 5.203740 37 H 9.140239 8.363638 9.278250 5.640308 6.814245 38 H 11.037462 9.107772 10.902366 7.027942 8.939604 39 H 9.436725 7.355939 9.471062 5.015974 8.079449 40 H 7.118464 6.432045 7.550265 2.749084 5.623585 41 H 3.368667 5.273175 4.193597 3.168536 4.519165 42 H 3.389583 7.994761 4.818572 6.929466 6.058259 43 H 2.135477 8.013878 4.107963 6.553553 4.569803 44 H 2.800646 5.152354 2.688988 3.638212 2.564083 45 H 4.101927 4.590906 3.792127 2.551069 3.022426 46 H 4.247330 7.394410 6.229621 2.649471 3.061933 47 H 4.426932 8.580167 6.823550 3.884173 2.514479 48 H 3.065670 7.872801 5.720517 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306847 0.000000 38 H 4.709204 2.457821 0.000000 39 H 6.300258 4.958166 4.303582 0.000000 40 H 4.761554 4.298864 4.957516 2.473736 0.000000 41 H 8.207777 8.808584 10.093147 7.332167 5.429167 42 H 11.086561 12.243700 13.920562 11.572730 9.485709 43 H 9.717752 11.163478 13.134149 11.540341 9.228528 44 H 6.028969 7.106485 9.059774 8.294947 6.099162 45 H 4.822912 5.523290 7.340194 6.664958 4.587891 46 H 5.806157 6.871086 8.446834 6.371400 4.035805 47 H 5.371778 6.958751 8.857333 7.538857 5.152538 48 H 6.700821 8.106798 9.918424 8.081797 5.696715 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469431 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491170 6.396888 6.059439 4.762529 4.399948 47 H 4.892507 6.874093 5.986095 4.910844 4.820451 48 H 3.549988 5.132954 4.547080 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917272279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3213 2721. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2858 2397. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000077 -0.000000304 -0.000000349 2 9 0.000000137 0.000000413 0.000000273 3 9 0.000000406 0.000001059 0.000000306 4 8 0.000000064 0.000000147 0.000000112 5 7 -0.000000059 0.000000047 0.000000518 6 7 -0.000000110 0.000000003 0.000000580 7 7 -0.000000047 0.000000254 0.000000969 8 7 -0.000000087 -0.000000170 -0.000000337 9 7 -0.000000360 -0.000001095 -0.000000512 10 6 -0.000000064 0.000000010 0.000000757 11 6 -0.000000030 0.000000272 0.000000786 12 6 -0.000000024 0.000000027 0.000000306 13 6 0.000000053 0.000000229 0.000000085 14 6 0.000000094 0.000000206 -0.000000150 15 6 0.000000204 0.000000316 -0.000000375 16 6 0.000000070 -0.000000193 -0.000000280 17 6 -0.000000212 -0.000000561 -0.000000397 18 6 -0.000000149 -0.000000440 -0.000000371 19 6 -0.000000447 -0.000000920 -0.000000599 20 6 -0.000000180 -0.000000602 -0.000000362 21 6 -0.000000281 -0.000000858 -0.000000394 22 6 -0.000000243 -0.000001011 -0.000000475 23 6 -0.000000270 -0.000000857 -0.000000431 24 6 -0.000000193 -0.000000615 -0.000000349 25 6 -0.000000095 -0.000000492 -0.000000398 26 6 0.000000150 0.000000505 0.000000190 27 6 0.000000234 0.000000664 0.000000207 28 6 0.000000322 0.000000900 0.000000306 29 6 0.000000356 0.000000990 0.000000353 30 6 0.000000299 0.000000814 0.000000334 31 6 0.000000240 0.000000545 0.000000271 32 1 -0.000000143 -0.000000017 0.000000884 33 1 0.000000023 0.000000383 0.000000773 34 1 0.000000064 0.000000065 -0.000000112 35 1 0.000000075 0.000000173 -0.000000127 36 1 -0.000000214 -0.000000722 -0.000000486 37 1 -0.000000326 -0.000000927 -0.000000424 38 1 -0.000000409 -0.000001156 -0.000000501 39 1 -0.000000164 -0.000000503 -0.000000429 40 1 -0.000000070 -0.000000275 -0.000000380 41 1 0.000000228 0.000000602 0.000000146 42 1 0.000000427 0.000001177 0.000000429 43 1 0.000000301 0.000000874 0.000000398 44 1 -0.000000027 0.000000090 0.000000346 45 1 -0.000000110 -0.000000136 0.000000235 46 1 0.000000185 0.000000313 -0.000000432 47 1 0.000000195 0.000000262 -0.000000563 48 1 0.000000266 0.000000512 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001177 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000030 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= -1.41D-11 DEPred=-3.28D-12 R= 4.30D+00 Trust test= 4.30D+00 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.91871482D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 -0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 -0.00000 -0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 -0.00000 -0.00000 1.89609 A21 1.91820 0.00000 0.00000 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0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12552 -0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.789989D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974688 6.690760 2 9 0 -2.005712 10.809888 2.800686 3 9 0 2.376882 9.376346 -0.045206 4 8 0 1.082203 8.429154 4.468245 5 7 0 1.113725 11.197463 5.094418 6 7 0 2.110731 10.925699 5.960571 7 7 0 2.709671 12.600569 4.564309 8 7 0 -0.487484 7.381426 6.489830 9 7 0 3.762025 4.214169 11.976209 10 6 0 3.041272 11.791811 5.602526 11 6 0 1.488458 12.192840 4.270746 12 6 0 -0.111224 10.433393 5.111896 13 6 0 -0.056026 9.193827 4.178893 14 6 0 -1.351086 8.339118 4.375554 15 6 0 -1.359638 7.114139 3.454088 16 6 0 -1.472871 7.892050 5.805471 17 6 0 -2.183146 7.278340 8.048179 18 6 0 -0.863339 7.033938 7.768627 19 6 0 2.979137 4.695372 11.264642 20 6 0 0.124099 6.441115 8.680366 21 6 0 -0.114187 6.366101 10.060064 22 6 0 0.815957 5.792543 10.910349 23 6 0 2.015209 5.286092 10.390445 24 6 0 2.268733 5.363314 9.014989 25 6 0 1.329041 5.936204 8.173047 26 6 0 0.063085 9.648903 2.729765 27 6 0 1.179772 9.297356 1.971189 28 6 0 1.290968 9.730393 0.659123 29 6 0 0.322972 10.513905 0.051133 30 6 0 -0.795760 10.871926 0.795769 31 6 0 -0.904813 10.438426 2.106544 32 1 0 3.992244 11.844984 6.115375 33 1 0 0.847742 12.585388 3.493335 34 1 0 0.913499 7.994713 5.326202 35 1 0 -2.211899 8.970713 4.138446 36 1 0 -2.733202 7.070673 8.954773 37 1 0 -1.027592 6.774999 10.479590 38 1 0 0.624870 5.741264 11.976804 39 1 0 3.197441 4.972036 8.613622 40 1 0 1.520214 5.990317 7.107173 41 1 0 1.956273 8.687226 2.415416 42 1 0 0.444782 10.833875 -0.977525 43 1 0 -1.585663 11.482756 0.372738 44 1 0 -0.939444 11.086309 4.830999 45 1 0 -0.257529 10.108588 6.143625 46 1 0 -0.475115 6.499508 3.636287 47 1 0 -2.250844 6.507579 3.634406 48 1 0 -1.360417 7.421572 2.405471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907967 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240739 4.790053 0.000000 5 N 5.436663 3.891312 5.597121 2.838418 0.000000 6 N 5.915080 5.190702 6.208115 3.085067 1.348369 7 N 7.622597 5.343383 5.635068 4.478681 2.190152 8 N 2.553890 5.260147 7.408846 2.765585 4.367285 9 N 9.343900 12.687022 13.156030 9.017598 10.155734 10 C 7.197947 5.855470 6.178411 4.053641 2.080111 11 C 6.593032 4.035202 5.229662 3.790696 1.345227 12 C 4.083233 3.012063 5.822689 2.419819 1.443817 13 C 4.030935 2.883120 4.878049 1.401433 2.494206 14 C 2.844724 3.002240 5.875092 2.436718 3.842160 15 C 3.713294 3.808268 5.596805 2.953027 5.047944 16 C 1.735558 4.222136 7.159201 2.933438 4.256974 17 C 1.713547 6.327677 9.523569 4.980242 5.912156 18 C 2.541054 6.343757 8.777351 4.077289 5.328707 19 C 8.184603 11.570417 12.255076 7.983138 9.155796 20 C 3.980310 7.628428 9.477670 4.755232 6.038314 21 C 4.696555 8.719156 10.834366 6.079143 7.036155 22 C 6.070422 9.944958 11.632039 6.965868 7.945242 23 C 6.760362 10.211981 11.214446 6.769179 7.987795 24 C 6.292555 9.303419 9.909756 5.610714 7.123357 25 C 4.977691 7.983460 8.970632 4.472280 6.099604 26 C 5.258510 2.373359 3.623314 2.355569 3.015537 27 C 6.417900 3.622585 2.346308 2.645483 3.656409 28 C 7.586999 4.076726 1.341879 4.030659 4.674992 29 C 7.831496 3.615303 2.349865 4.943025 5.150462 30 C 6.916896 2.342547 3.606890 4.793846 4.714922 31 C 5.596669 1.353438 4.065411 3.682803 3.684837 32 H 7.980655 6.930661 6.830543 4.780090 3.122100 33 H 6.782823 3.431380 5.015724 4.275477 2.135545 34 H 4.110056 4.777576 5.736063 0.976365 3.217362 35 H 2.840965 2.283567 6.222893 3.354573 4.114860 36 H 2.448669 7.237662 10.603241 6.044148 6.836050 37 H 4.420603 8.729410 11.363484 6.582076 7.289959 38 H 6.768008 10.807962 12.681170 7.988264 8.796381 39 H 7.118212 9.743897 9.749183 5.797417 7.448665 40 H 4.920739 7.362489 7.959623 3.619906 5.597391 41 H 6.556614 4.511258 2.589683 2.246043 3.766726 42 H 8.865273 4.503374 2.593573 5.987103 6.119491 43 H 7.356767 2.554236 4.507039 5.763260 5.446315 44 H 4.151768 2.309871 6.139980 3.358440 2.072980 45 H 3.489194 3.837083 6.765939 2.724386 2.041280 46 H 4.206826 4.649766 5.473890 2.615517 5.169268 47 H 3.464305 4.389196 6.571546 3.936616 5.953736 48 H 4.608591 3.471784 4.877946 3.352112 5.254442 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416299 0.000000 9 N 9.162931 11.241683 7.628250 0.000000 10 C 1.320702 1.357182 5.717598 9.927940 0.000000 11 C 2.201903 1.320524 5.654943 11.322653 2.084633 12 C 2.428929 3.599160 3.369685 10.039901 3.467600 13 C 3.296755 4.404943 2.968398 10.008629 4.285967 14 C 4.602918 5.889426 2.476519 10.046346 5.720083 15 C 5.731832 6.920461 3.169830 10.357017 6.772326 16 C 4.697796 6.419057 1.303868 8.888698 5.968820 17 C 6.008221 8.025157 2.305287 7.756521 7.324424 18 C 5.221107 7.349928 1.377438 6.859215 6.524978 19 C 8.228260 10.366253 6.483145 1.162239 9.078703 20 C 5.608519 7.846400 2.461030 5.390397 6.827367 21 C 6.522733 8.777591 3.730524 4.829850 7.698370 22 C 7.247484 9.497768 4.874884 3.508082 8.313617 23 C 7.172034 9.376978 5.086127 2.591339 8.142564 24 C 6.347800 8.507694 4.248051 3.509883 7.318968 25 C 5.513724 7.703434 2.867342 4.832066 6.620230 26 C 4.032514 4.368330 4.425231 11.345274 4.659872 27 C 4.408328 4.469461 5.183497 11.515522 4.782687 28 C 5.496009 5.049862 6.532816 12.830093 5.634735 29 C 6.187658 5.515365 7.205976 13.918376 6.311906 30 C 5.926699 5.429378 6.685877 13.787725 6.218835 31 C 4.917771 4.876471 5.360281 12.567062 5.442897 32 H 2.099795 2.149816 6.334945 9.624537 1.081753 33 H 3.230629 2.148021 6.151670 12.269047 3.144841 34 H 3.229004 5.002062 1.921694 8.162672 4.361390 35 H 5.082051 6.130177 3.320910 10.942715 6.139864 36 H 6.876784 8.915200 3.348994 7.712111 8.177484 37 H 6.891945 9.104666 4.071566 5.633663 8.093812 38 H 8.079678 10.312203 5.833896 3.489092 9.114797 39 H 6.608004 8.650397 4.888182 3.492865 7.456569 40 H 5.101118 7.181671 2.519355 5.646940 6.183438 41 H 4.195562 4.527649 4.927263 10.708770 4.579666 42 H 7.135895 6.242024 8.279488 14.920585 7.138380 43 H 6.722910 6.104807 7.446188 14.699342 6.989615 44 H 3.256578 3.959817 4.084378 10.971971 4.115712 45 H 2.511939 4.184315 2.758650 9.215207 3.742742 46 H 5.628504 6.944569 2.986744 9.629665 6.651281 47 H 6.629794 7.911761 3.467924 10.535654 7.733246 48 H 6.080009 6.931682 4.176795 11.319271 6.978181 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374603 1.552438 0.000000 14 C 4.788023 2.542723 1.564091 0.000000 15 C 5.879777 3.914627 2.559266 1.532888 0.000000 16 C 5.442577 2.965393 2.519490 1.503118 2.479308 17 C 7.204304 4.782152 4.813014 3.912257 4.670203 18 C 6.661861 4.379520 4.266505 3.668016 4.343730 19 C 10.360923 8.962784 8.925029 8.915562 9.256357 20 C 7.374860 5.359817 5.279501 4.930517 5.474342 21 C 8.368726 6.405251 6.525917 6.142994 6.763847 22 C 9.246642 7.484598 7.592206 7.340618 7.878810 23 C 9.242908 7.673298 7.625207 7.538688 7.927445 24 C 8.352191 6.826715 6.592812 6.594153 6.866883 25 C 7.375558 5.627585 5.337021 5.232402 5.557436 26 C 3.298170 2.514032 1.523566 2.534569 2.995633 27 C 3.710401 3.580682 2.532167 3.620004 3.662516 28 C 4.375667 4.720967 3.806714 4.767384 4.656428 29 C 4.688530 5.079993 4.350247 5.121795 5.096047 30 C 4.363247 4.392021 3.848213 4.420222 4.637411 31 C 3.672804 3.108367 2.562049 3.123245 3.615747 32 H 3.129314 4.453988 5.212206 6.623386 7.622728 33 H 1.081194 2.858399 3.576238 4.862506 5.899884 34 H 4.366787 2.653892 1.922023 2.480059 3.073658 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123984 5.740240 5.872315 4.948580 5.669753 37 H 8.615872 6.560161 6.818611 6.309546 7.041515 38 H 10.087216 8.347746 8.555187 8.272378 8.857750 39 H 8.597744 7.282566 6.933642 7.070188 7.209463 40 H 6.820382 5.136501 4.617557 4.606840 4.785556 41 H 3.993798 3.820294 2.723205 3.860304 3.814277 42 H 5.520905 6.127852 5.434079 6.172877 6.060657 43 H 5.014868 5.072942 4.697424 5.095097 5.350758 44 H 2.726354 1.091399 2.187957 2.814948 4.224994 45 H 3.301553 1.091499 2.176595 2.730012 4.173125 46 H 6.055756 4.217260 2.780181 2.167488 1.092404 47 H 6.834435 4.708818 3.511356 2.171037 1.093014 48 H 5.861769 4.237485 2.826189 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227525 1.371048 0.000000 19 C 7.735740 6.608064 5.696984 0.000000 20 C 3.594516 2.534558 1.468925 4.228160 0.000000 21 C 4.719757 3.026624 2.501583 3.716315 1.402132 22 C 5.975487 4.403888 3.772467 2.451256 2.423249 23 C 6.322950 5.203983 4.267895 1.429100 2.799061 24 C 5.540317 4.941788 3.762217 2.451888 2.423444 25 C 4.157098 3.761964 2.484975 3.717585 1.401496 26 C 3.860786 6.241046 5.752082 10.290042 6.760421 27 C 4.869611 7.232942 6.550393 10.525408 7.367877 28 C 6.123986 8.525267 7.902972 11.860792 8.747644 29 C 6.573552 8.983444 8.548522 12.909427 9.544152 30 C 5.868156 8.211952 7.959615 12.727802 9.090935 31 C 4.526454 6.850059 6.606924 11.486448 7.762235 32 H 6.751978 7.919938 7.032503 8.868950 7.123449 33 H 5.723517 7.622182 7.212803 11.277784 8.073478 34 H 2.436186 4.184682 3.169493 7.100534 3.779847 35 H 2.118643 4.260395 4.329888 9.798370 5.699543 36 H 3.490157 1.080555 2.214651 6.603662 2.938675 37 H 4.826330 2.738688 2.728250 4.582033 2.162193 38 H 6.863799 5.067706 4.646990 2.672758 3.406914 39 H 6.182556 5.881281 4.631995 2.674342 3.407062 40 H 3.777509 4.032290 2.684769 4.592372 2.151113 41 H 4.887107 7.130763 6.272197 9.761657 6.903005 42 H 7.638113 10.050432 9.625273 13.927484 10.614803 43 H 6.513100 8.771915 8.660999 13.621290 9.867021 44 H 3.381927 5.137867 5.005713 9.878821 6.125894 45 H 2.550381 3.917350 3.530030 8.124268 4.475607 46 H 2.764064 4.794657 4.184802 8.566129 5.079882 47 H 2.689893 4.481077 4.392495 9.426415 5.577319 48 H 3.434239 5.704170 5.400074 10.234686 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385673 0.000000 26 C 8.033773 9.075257 9.029448 7.920556 6.709405 27 C 8.700372 9.608572 9.363335 8.141108 7.055683 28 C 10.083185 10.991812 10.722638 9.478814 8.417623 29 C 10.843159 11.851450 11.708760 10.519757 9.377260 30 C 10.324445 11.432519 11.452549 10.358161 9.126903 31 C 8.970363 10.102092 10.183128 9.140830 7.877980 32 H 7.901994 8.349408 8.074896 7.306867 6.800026 33 H 9.095427 10.057627 10.110036 9.201426 8.145122 34 H 5.110575 6.003480 5.847816 4.729490 3.537608 35 H 6.800732 8.070151 8.398354 7.541224 6.166401 36 H 2.928707 4.249049 5.271934 5.285646 4.289514 37 H 1.085130 2.132943 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873296 39 H 3.873305 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143170 1.084234 41 H 8.253186 9.046735 8.670195 7.395972 6.411854 42 H 11.920647 12.917986 12.746563 11.537079 10.416433 43 H 11.053944 12.214235 12.317441 11.269092 10.005226 44 H 7.092569 8.250084 8.560370 7.781443 6.545143 45 H 5.418972 6.519377 6.815958 6.094617 4.903524 46 H 6.435292 7.421499 7.300188 6.144109 4.914721 47 H 6.773064 7.928171 8.083026 7.119452 5.808727 48 H 7.826871 8.928790 8.928322 7.816194 6.534863 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429139 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632355 5.619135 6.445081 7.211820 7.222882 33 H 3.133954 3.638451 4.047246 4.051565 3.593593 34 H 3.193906 3.608862 4.993665 5.875491 5.632472 35 H 2.760413 4.038208 4.995286 5.051054 4.097993 36 H 7.295014 8.309026 9.596138 10.023515 9.207201 37 H 8.337187 9.144813 10.514354 11.160473 10.517363 38 H 10.054500 10.633250 12.018599 12.848769 12.383756 39 H 8.143528 8.179321 9.463121 10.596749 10.577012 40 H 5.888139 6.118066 7.457753 8.466637 8.308289 41 H 2.146579 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736125 3.983709 4.921157 4.976792 4.043474 45 H 3.459559 4.486998 5.711448 6.133492 5.428806 46 H 3.321164 3.652280 4.735100 5.441108 5.223925 47 H 4.005067 4.724221 5.637665 5.959448 5.405798 48 H 2.663180 3.187432 3.925586 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483078 0.000000 33 H 3.099046 4.160671 0.000000 34 H 4.432176 4.992599 4.943483 0.000000 35 H 2.826885 7.117659 4.779482 3.483024 0.000000 36 H 7.847484 8.722835 8.547664 5.226740 5.203740 37 H 9.140222 8.363604 9.278214 5.640297 6.814238 38 H 11.037449 9.107741 10.902337 7.027933 8.939600 39 H 9.436735 7.355974 9.471091 5.015984 8.079453 40 H 7.118478 6.432085 7.550299 2.749103 5.623590 41 H 3.368667 5.273169 4.193616 3.168537 4.519165 42 H 3.389583 7.994752 4.818585 6.929466 6.058258 43 H 2.135477 8.013871 4.107966 6.553552 4.569801 44 H 2.800643 5.152355 2.688981 3.638212 2.564082 45 H 4.101926 4.590909 3.792124 2.551070 3.022426 46 H 4.247332 7.394409 6.229633 2.649472 3.061933 47 H 4.426931 8.580166 6.823555 3.884175 2.514479 48 H 3.065671 7.872797 5.720526 3.745645 2.475493 36 37 38 39 40 36 H 0.000000 37 H 2.306858 0.000000 38 H 4.709208 2.457822 0.000000 39 H 6.300252 4.958166 4.303582 0.000000 40 H 4.761548 4.298864 4.957516 2.473737 0.000000 41 H 8.207778 8.808573 10.093139 7.332183 5.429186 42 H 11.086561 12.243686 13.920551 11.572744 9.485724 43 H 9.717749 11.163461 13.134135 11.540352 9.228541 44 H 6.028964 7.106458 9.059752 8.294961 6.099182 45 H 4.822907 5.523260 7.340171 6.664973 4.587913 46 H 5.806159 6.871093 8.446841 6.371398 4.035798 47 H 5.371783 6.958765 8.857346 7.538852 5.152529 48 H 6.700824 8.106801 9.918428 8.081797 5.696712 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523285 0.000000 44 H 4.469431 5.976517 4.522262 0.000000 45 H 4.562974 7.192362 6.079096 1.773114 0.000000 46 H 3.491173 6.396891 6.059440 4.762528 4.399948 47 H 4.892508 6.874092 5.986094 4.910842 4.820451 48 H 3.549987 5.132954 4.547081 4.414827 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9918102347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= 0.000018 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3166. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2939 2801. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2966 2788. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000035 -0.000000342 -0.000000346 2 9 0.000000128 0.000000431 0.000000202 3 9 0.000000375 0.000001065 0.000000323 4 8 0.000000111 0.000000286 -0.000000067 5 7 -0.000000069 0.000000141 0.000000571 6 7 -0.000000080 -0.000000119 0.000000590 7 7 -0.000000063 0.000000170 0.000000897 8 7 0.000000036 -0.000000264 -0.000000211 9 7 -0.000000393 -0.000001085 -0.000000539 10 6 -0.000000142 0.000000145 0.000000817 11 6 0.000000063 0.000000255 0.000000710 12 6 -0.000000045 0.000000076 0.000000318 13 6 0.000000107 0.000000202 0.000000097 14 6 0.000000087 0.000000070 -0.000000182 15 6 0.000000179 0.000000323 -0.000000392 16 6 -0.000000170 -0.000000002 -0.000000246 17 6 -0.000000117 -0.000000519 -0.000000446 18 6 -0.000000137 -0.000000477 -0.000000306 19 6 -0.000000179 -0.000001067 -0.000000354 20 6 -0.000000182 -0.000000587 -0.000000440 21 6 -0.000000301 -0.000000838 -0.000000472 22 6 -0.000000466 -0.000000933 -0.000000432 23 6 -0.000000311 -0.000000837 -0.000000516 24 6 -0.000000158 -0.000000576 -0.000000529 25 6 -0.000000199 -0.000000424 -0.000000389 26 6 0.000000198 0.000000469 0.000000188 27 6 0.000000267 0.000000653 0.000000192 28 6 0.000000346 0.000000905 0.000000266 29 6 0.000000359 0.000000975 0.000000379 30 6 0.000000276 0.000000826 0.000000348 31 6 0.000000155 0.000000619 0.000000213 32 1 -0.000000155 -0.000000022 0.000000882 33 1 0.000000040 0.000000358 0.000000792 34 1 -0.000000027 -0.000000005 0.000000045 35 1 0.000000105 0.000000168 -0.000000095 36 1 -0.000000237 -0.000000722 -0.000000521 37 1 -0.000000333 -0.000000981 -0.000000420 38 1 -0.000000419 -0.000001202 -0.000000464 39 1 -0.000000113 -0.000000490 -0.000000427 40 1 -0.000000033 -0.000000265 -0.000000367 41 1 0.000000228 0.000000594 0.000000166 42 1 0.000000423 0.000001174 0.000000434 43 1 0.000000311 0.000000869 0.000000388 44 1 -0.000000026 0.000000069 0.000000404 45 1 -0.000000075 -0.000000156 0.000000262 46 1 0.000000211 0.000000304 -0.000000429 47 1 0.000000198 0.000000257 -0.000000567 48 1 0.000000262 0.000000508 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001202 RMS 0.000000452 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 0.000000033 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= -3.23D-11 DEPred=-5.79D-12 R= 5.58D+00 Trust test= 5.58D+00 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.80303480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 -0.00000 0.00000 -0.00000 -0.00000 3.27973 R2 3.23813 -0.00000 0.00000 -0.00000 -0.00000 3.23813 R3 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R4 2.53578 -0.00000 0.00000 -0.00000 -0.00000 2.53578 R5 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64833 R6 1.84506 0.00000 0.00000 0.00000 0.00000 1.84506 R7 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 R8 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R9 2.72842 0.00000 0.00000 0.00000 0.00000 2.72842 R10 2.49576 0.00000 0.00000 0.00000 0.00000 2.49576 R11 2.56470 -0.00000 0.00000 -0.00000 -0.00000 2.56470 R12 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R13 2.46395 0.00000 0.00000 0.00000 0.00000 2.46395 R14 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R15 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R18 2.93368 0.00000 0.00000 0.00000 0.00000 2.93368 R19 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.95570 0.00000 0.00000 0.00000 0.00000 2.95570 R22 2.87912 0.00000 0.00000 0.00000 0.00000 2.87912 R23 2.89674 0.00000 0.00000 -0.00000 -0.00000 2.89674 R24 2.84048 0.00000 0.00000 0.00000 0.00000 2.84048 R25 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R26 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R29 2.59091 -0.00000 0.00000 0.00000 0.00000 2.59091 R30 2.04195 -0.00000 0.00000 -0.00000 -0.00000 2.04195 R31 2.77587 -0.00000 0.00000 -0.00000 -0.00000 2.77587 R32 2.70061 0.00000 0.00000 0.00000 0.00000 2.70061 R33 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R34 2.64844 -0.00000 0.00000 -0.00000 -0.00000 2.64844 R35 2.61652 0.00000 0.00000 -0.00000 -0.00000 2.61652 R36 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R37 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 R38 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R39 2.64704 0.00000 0.00000 0.00000 0.00000 2.64704 R40 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R44 2.63790 0.00000 0.00000 0.00000 0.00000 2.63790 R45 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R50 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R51 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 A2 1.85863 -0.00000 0.00000 -0.00000 -0.00000 1.85863 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10935 -0.00000 0.00000 -0.00000 -0.00000 2.10935 A5 2.25922 0.00000 0.00000 0.00000 0.00000 2.25922 A6 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A11 2.15097 -0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20903 0.00000 0.00000 0.00000 0.00000 2.20903 A15 1.96612 -0.00000 0.00000 -0.00000 -0.00000 1.96612 A16 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A19 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A20 1.89609 -0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A22 1.92662 -0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A25 1.91337 0.00000 0.00000 0.00000 0.00000 1.91337 A26 1.92575 -0.00000 0.00000 0.00000 0.00000 1.92575 A27 1.94521 -0.00000 0.00000 0.00000 0.00000 1.94521 A28 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A32 1.89044 -0.00000 0.00000 -0.00000 -0.00000 1.89044 A33 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A34 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A39 1.98226 -0.00000 0.00000 -0.00000 -0.00000 1.98226 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15862 -0.00000 0.00000 -0.00000 -0.00000 2.15862 A42 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A43 2.10709 -0.00000 0.00000 -0.00000 -0.00000 2.10709 A44 2.24828 0.00000 0.00000 0.00000 0.00000 2.24828 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98995 A46 2.08820 -0.00000 0.00000 -0.00000 -0.00000 2.08820 A47 2.20493 0.00000 0.00000 0.00000 0.00000 2.20493 A48 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A49 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A50 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A51 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07618 -0.00000 0.00000 -0.00000 -0.00000 2.07618 A54 2.09049 -0.00000 0.00000 0.00000 0.00000 2.09049 A55 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A56 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A57 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A58 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.10836 0.00000 0.00000 0.00000 0.00000 2.10836 A64 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A65 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A66 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A67 2.14049 0.00000 0.00000 0.00000 0.00000 2.14050 A68 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A69 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A70 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08626 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07068 -0.00000 0.00000 0.00000 0.00000 2.07068 A73 2.07618 -0.00000 0.00000 0.00000 0.00000 2.07618 A74 2.13632 0.00000 0.00000 -0.00000 -0.00000 2.13632 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12048 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13638 D12 -3.10670 0.00000 0.00000 0.00000 0.00000 -3.10670 D13 0.04431 0.00000 0.00000 0.00000 0.00000 0.04431 D14 -1.57246 -0.00000 0.00000 -0.00001 -0.00001 -1.57247 D15 2.56493 -0.00000 0.00000 -0.00001 -0.00001 2.56492 D16 0.52385 -0.00000 0.00000 -0.00001 -0.00001 0.52384 D17 1.52624 -0.00000 0.00000 -0.00001 -0.00001 1.52623 D18 -0.61956 -0.00000 0.00000 -0.00001 -0.00001 -0.61957 D19 -2.66063 -0.00000 0.00000 -0.00001 -0.00001 -2.66064 D20 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D23 -3.13543 -0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00333 -0.00000 0.00000 0.00000 0.00000 0.00333 D25 3.13508 -0.00000 0.00000 -0.00000 -0.00000 3.13508 D26 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D27 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01333 -0.00000 0.00000 -0.00000 -0.00000 0.01333 D29 3.14047 -0.00000 0.00000 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0.01401 D103 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D104 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D106 3.12552 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D108 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D112 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D113 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D114 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D115 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D116 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D117 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D121 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 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=-5.121836D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974693 6.690764 2 9 0 -2.005713 10.809890 2.800683 3 9 0 2.376880 9.376339 -0.045206 4 8 0 1.082202 8.429158 4.468247 5 7 0 1.113727 11.197465 5.094416 6 7 0 2.110729 10.925705 5.960575 7 7 0 2.709679 12.600562 4.564301 8 7 0 -0.487485 7.381431 6.489833 9 7 0 3.762026 4.214164 11.976206 10 6 0 3.041274 11.791812 5.602526 11 6 0 1.488467 12.192833 4.270736 12 6 0 -0.111223 10.433397 5.111895 13 6 0 -0.056027 9.193830 4.178893 14 6 0 -1.351087 8.339122 4.375557 15 6 0 -1.359640 7.114142 3.454093 16 6 0 -1.472872 7.892056 5.805475 17 6 0 -2.183146 7.278343 8.048182 18 6 0 -0.863339 7.033941 7.768630 19 6 0 2.979138 4.695369 11.264640 20 6 0 0.124099 6.441115 8.680367 21 6 0 -0.114196 6.366080 10.060063 22 6 0 0.815948 5.792521 10.910347 23 6 0 2.015210 5.286090 10.390444 24 6 0 2.268742 5.363333 9.014991 25 6 0 1.329049 5.936224 8.173050 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297353 1.971189 28 6 0 1.290966 9.730388 0.659122 29 6 0 0.322971 10.513900 0.051131 30 6 0 -0.795761 10.871923 0.795766 31 6 0 -0.904815 10.438426 2.106542 32 1 0 3.992244 11.844987 6.115378 33 1 0 0.847755 12.585377 3.493319 34 1 0 0.913497 7.994717 5.326203 35 1 0 -2.211900 8.970717 4.138449 36 1 0 -2.733202 7.070677 8.954776 37 1 0 -1.027609 6.774962 10.479588 38 1 0 0.624854 5.741225 11.976799 39 1 0 3.197457 4.972071 8.613625 40 1 0 1.520229 5.990353 7.107179 41 1 0 1.956271 8.687224 2.415417 42 1 0 0.444781 10.833868 -0.977528 43 1 0 -1.585663 11.482752 0.372734 44 1 0 -0.939443 11.086313 4.830998 45 1 0 -0.257528 10.108593 6.143625 46 1 0 -0.475118 6.499511 3.636291 47 1 0 -2.250846 6.507581 3.634413 48 1 0 -1.360421 7.421573 2.405475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907971 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240740 4.790052 0.000000 5 N 5.436665 3.891314 5.597121 2.838416 0.000000 6 N 5.915079 5.190705 6.208122 3.085071 1.348369 7 N 7.622600 5.343386 5.635062 4.478674 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367286 9 N 9.343901 12.687026 13.156027 9.017599 10.155738 10 C 7.197947 5.855473 6.178415 4.053640 2.080111 11 C 6.593035 4.035205 5.229653 3.790688 1.345227 12 C 4.083235 3.012065 5.822690 2.419819 1.443817 13 C 4.030936 2.883121 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875092 2.436718 3.842160 15 C 3.713293 3.808268 5.596804 2.953027 5.047943 16 C 1.735557 4.222138 7.159200 2.933438 4.256974 17 C 1.713547 6.327681 9.523569 4.980242 5.912159 18 C 2.541054 6.343761 8.777351 4.077290 5.328710 19 C 8.184604 11.570422 12.255073 7.983139 9.155800 20 C 3.980310 7.628432 9.477668 4.755232 6.038317 21 C 4.696554 8.719167 10.834370 6.079150 7.036173 22 C 6.070422 9.944968 11.632042 6.965874 7.945259 23 C 6.760363 10.211985 11.214443 6.769180 7.987799 24 C 6.292556 9.303417 9.909747 5.610708 7.123346 25 C 4.977692 7.983457 8.970623 4.472272 6.099591 26 C 5.258511 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645483 3.656409 28 C 7.587000 4.076726 1.341878 4.030659 4.674993 29 C 7.831497 3.615303 2.349865 4.943025 5.150464 30 C 6.916898 2.342547 3.606890 4.793846 4.714924 31 C 5.596671 1.353438 4.065411 3.682804 3.684839 32 H 7.980655 6.930665 6.830551 4.780091 3.122100 33 H 6.782828 3.431381 5.015705 4.275466 2.135545 34 H 4.110054 4.777576 5.736062 0.976366 3.217361 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237666 10.603240 6.044148 6.836053 37 H 4.420603 8.729428 11.363494 6.582089 7.289989 38 H 6.768007 10.807976 12.681177 7.988273 8.796405 39 H 7.118213 9.743890 9.749168 5.797405 7.448643 40 H 4.920741 7.362479 7.959608 3.619889 5.597363 41 H 6.556614 4.511258 2.589683 2.246042 3.766726 42 H 8.865274 4.503374 2.593572 5.987103 6.119493 43 H 7.356769 2.554236 4.507039 5.763260 5.446317 44 H 4.151771 2.309874 6.139982 3.358440 2.072981 45 H 3.489196 3.837086 6.765939 2.724385 2.041279 46 H 4.206826 4.649766 5.473888 2.615517 5.169267 47 H 3.464303 4.389197 6.571546 3.936616 5.953736 48 H 4.608589 3.471783 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416297 0.000000 9 N 9.162936 11.241684 7.628251 0.000000 10 C 1.320702 1.357182 5.717597 9.927942 0.000000 11 C 2.201903 1.320524 5.654942 11.322655 2.084632 12 C 2.428929 3.599160 3.369686 10.039905 3.467600 13 C 3.296758 4.404940 2.968398 10.008631 4.285967 14 C 4.602919 5.889424 2.476519 10.046346 5.720083 15 C 5.731835 6.920457 3.169829 10.357015 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968819 17 C 6.008221 8.025159 2.305286 7.756522 7.324425 18 C 5.221109 7.349929 1.377438 6.859216 6.524979 19 C 8.228264 10.366255 6.483146 1.162239 9.078706 20 C 5.608522 7.846401 2.461030 5.390397 6.827369 21 C 6.522751 8.777610 3.730525 4.829850 7.698389 22 C 7.247502 9.497786 4.874886 3.508083 8.313635 23 C 7.172038 9.376979 5.086128 2.591339 8.142566 24 C 6.347788 8.507676 4.248050 3.509884 7.318952 25 C 5.513710 7.703416 2.867340 4.832066 6.620213 26 C 4.032520 4.368327 4.425232 11.345275 4.659875 27 C 4.408335 4.469456 5.183497 11.515521 4.782691 28 C 5.496016 5.049858 6.532816 12.830092 5.634739 29 C 6.187664 5.515363 7.205976 13.918376 6.311911 30 C 5.926704 5.429379 6.685878 13.787727 6.218840 31 C 4.917775 4.876472 5.360282 12.567065 5.442901 32 H 2.099795 2.149816 6.334944 9.624540 1.081753 33 H 3.230629 2.148021 6.151668 12.269049 3.144841 34 H 3.229007 5.002057 1.921693 8.162673 4.361390 35 H 5.082051 6.130177 3.320910 10.942716 6.139864 36 H 6.876784 8.915204 3.348993 7.712114 8.177485 37 H 6.891975 9.104700 4.071570 5.633663 8.093845 38 H 8.079704 10.312232 5.833898 3.489092 9.114825 39 H 6.607981 8.650366 4.888180 3.492866 7.456539 40 H 5.101087 7.181635 2.519351 5.646940 6.183403 41 H 4.195569 4.527641 4.927261 10.708768 4.579668 42 H 7.135902 6.242022 8.279488 14.920584 7.138385 43 H 6.722915 6.104809 7.446189 14.699344 6.989620 44 H 3.256576 3.959819 4.084379 10.971976 4.115712 45 H 2.511935 4.184315 2.758651 9.215211 3.742740 46 H 5.628507 6.944563 2.986744 9.629662 6.651281 47 H 6.629796 7.911758 3.467922 10.535650 7.733246 48 H 6.080014 6.931679 4.176795 11.319269 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542724 1.564091 0.000000 15 C 5.879773 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204308 4.782156 4.813016 3.912256 4.670201 18 C 6.661863 4.379523 4.266507 3.668016 4.343728 19 C 10.360925 8.962788 8.925031 8.915562 9.256355 20 C 7.374863 5.359821 5.279503 4.930517 5.474339 21 C 8.368745 6.405267 6.525926 6.142996 6.763842 22 C 9.246659 7.484612 7.592213 7.340619 7.878806 23 C 9.242910 7.673302 7.625209 7.538688 7.927443 24 C 8.352177 6.826708 6.592807 6.594151 6.866883 25 C 7.375542 5.627577 5.337014 5.232399 5.557436 26 C 3.298164 2.514032 1.523567 2.534569 2.995632 27 C 3.710392 3.580683 2.532167 3.620004 3.662516 28 C 4.375659 4.720968 3.806714 4.767384 4.656428 29 C 4.688525 5.079994 4.350247 5.121795 5.096046 30 C 4.363246 4.392022 3.848214 4.420223 4.637411 31 C 3.672802 3.108369 2.562050 3.123246 3.615747 32 H 3.129313 4.453988 5.212208 6.623387 7.622729 33 H 1.081193 2.858399 3.576231 4.862502 5.899877 34 H 4.366782 2.653892 1.922022 2.480057 3.073656 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123989 5.740244 5.872316 4.948580 5.669751 37 H 8.615904 6.560186 6.818625 6.309551 7.041510 38 H 10.087243 8.347766 8.555198 8.272381 8.857744 39 H 8.597717 7.282551 6.933632 7.070184 7.209464 40 H 6.820350 5.136480 4.617543 4.606835 4.785560 41 H 3.993788 3.820293 2.723204 3.860303 3.814276 42 H 5.520900 6.127853 5.434079 6.172877 6.060657 43 H 5.014869 5.072944 4.697425 5.095098 5.350759 44 H 2.726357 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176595 2.730012 4.173125 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228161 0.000000 21 C 4.719758 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941790 3.762217 2.451889 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241048 5.752083 10.290043 6.760422 27 C 4.869611 7.232942 6.550393 10.525408 7.367876 28 C 6.123987 8.525268 7.902972 11.860791 8.747643 29 C 6.573552 8.983445 8.548523 12.909427 9.544152 30 C 5.868157 8.211954 7.959617 12.727804 9.090936 31 C 4.526455 6.850061 6.606927 11.486450 7.762237 32 H 6.751977 7.919937 7.032503 8.868952 7.123450 33 H 5.723516 7.622188 7.212806 11.277786 8.073481 34 H 2.436185 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214651 6.603665 2.938676 37 H 4.826333 2.738685 2.728250 4.582033 2.162193 38 H 6.863801 5.067704 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777507 4.032294 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272195 9.761655 6.903004 42 H 7.638113 10.050433 9.625274 13.927484 10.614803 43 H 6.513102 8.771918 8.661002 13.621292 9.867024 44 H 3.381928 5.137870 5.005716 9.878825 6.125898 45 H 2.550382 3.917354 3.530034 8.124272 4.475611 46 H 2.764064 4.794656 4.184801 8.566126 5.079880 47 H 2.689893 4.481073 4.392492 9.426410 5.577315 48 H 3.434239 5.704168 5.400073 10.234685 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033781 9.075264 9.029449 7.920551 6.709398 27 C 8.700378 9.608577 9.363335 8.141101 7.055675 28 C 10.083191 10.991817 10.722637 9.478806 8.417615 29 C 10.843166 11.851456 11.708760 10.519751 9.377253 30 C 10.324453 11.432526 11.452551 10.358156 9.126897 31 C 8.970372 10.102100 10.183130 9.140826 7.877975 32 H 7.902013 8.349426 8.074898 7.306849 6.800007 33 H 9.095446 10.057644 10.110038 9.201412 8.145106 34 H 5.110581 6.003486 5.847817 4.729485 3.537600 35 H 6.800735 8.070154 8.398355 7.541222 6.166399 36 H 2.928704 4.249048 5.271936 5.285650 4.289518 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253191 9.046738 8.670193 7.395963 6.411845 42 H 11.920654 12.917992 12.746563 11.537072 10.416426 43 H 11.053953 12.214244 12.317444 11.269088 10.005221 44 H 7.092584 8.250098 8.560374 7.781436 6.545135 45 H 5.418989 6.519392 6.815962 6.094610 4.903515 46 H 6.435287 7.421494 7.300185 6.144110 4.914723 47 H 6.773055 7.928162 8.083021 7.119453 5.808729 48 H 7.826868 8.928787 8.928320 7.816194 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632359 5.619141 6.445088 7.211827 7.222888 33 H 3.133943 3.638435 4.047229 4.051551 3.593585 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295015 8.309026 9.596138 10.023516 9.207203 37 H 8.337201 9.144825 10.514366 11.160486 10.517378 38 H 10.054511 10.633259 12.018608 12.848779 12.383767 39 H 8.143518 8.179308 9.463108 10.596737 10.577001 40 H 5.888125 6.118051 7.457738 8.466623 8.308276 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043477 45 H 3.459559 4.486998 5.711448 6.133493 5.428808 46 H 3.321163 3.652278 4.735098 5.441106 5.223923 47 H 4.005067 4.724221 5.637666 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483083 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432177 4.992600 4.943475 0.000000 35 H 2.826886 7.117659 4.779482 3.483022 0.000000 36 H 7.847486 8.722834 8.547671 5.226739 5.203740 37 H 9.140238 8.363636 9.278247 5.640307 6.814245 38 H 11.037461 9.107770 10.902364 7.027941 8.939604 39 H 9.436726 7.355943 9.471064 5.015974 8.079450 40 H 7.118465 6.432049 7.550267 2.749085 5.623585 41 H 3.368667 5.273174 4.193598 3.168536 4.519165 42 H 3.389583 7.994759 4.818573 6.929466 6.058259 43 H 2.135477 8.013877 4.107962 6.553553 4.569803 44 H 2.800646 5.152354 2.688988 3.638212 2.564082 45 H 4.101927 4.590906 3.792127 2.551069 3.022427 46 H 4.247330 7.394410 6.229622 2.649470 3.061933 47 H 4.426932 8.580167 6.823550 3.884172 2.514479 48 H 3.065671 7.872801 5.720517 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306848 0.000000 38 H 4.709204 2.457821 0.000000 39 H 6.300257 4.958166 4.303582 0.000000 40 H 4.761554 4.298864 4.957516 2.473736 0.000000 41 H 8.207777 8.808583 10.093146 7.332168 5.429169 42 H 11.086561 12.243699 13.920561 11.572731 9.485710 43 H 9.717752 11.163477 13.134148 11.540342 9.228529 44 H 6.028968 7.106482 9.059772 8.294948 6.099163 45 H 4.822911 5.523287 7.340192 6.664959 4.587892 46 H 5.806157 6.871087 8.446834 6.371400 4.035804 47 H 5.371779 6.958752 8.857334 7.538856 5.152537 48 H 6.700821 8.106798 9.918424 8.081797 5.696715 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491170 6.396888 6.059439 4.762528 4.399948 47 H 4.892507 6.874093 5.986096 4.910843 4.820451 48 H 3.549988 5.132954 4.547081 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9917270045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10762.chk" B after Tr= -0.000017 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2415 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 973. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2858 2397. Error on total polarization charges = 0.00855 SCF Done: E(RPBE1PBE) = -1793.74674638 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 -0.000000098 -0.000000291 -0.000000362 2 9 0.000000172 0.000000398 0.000000261 3 9 0.000000412 0.000001057 0.000000302 4 8 0.000000065 0.000000139 0.000000120 5 7 -0.000000043 0.000000070 0.000000485 6 7 -0.000000116 0.000000014 0.000000601 7 7 -0.000000070 0.000000263 0.000000949 8 7 -0.000000068 -0.000000187 -0.000000287 9 7 -0.000000362 -0.000001093 -0.000000514 10 6 -0.000000055 -0.000000017 0.000000773 11 6 -0.000000046 0.000000260 0.000000789 12 6 -0.000000029 0.000000025 0.000000302 13 6 0.000000063 0.000000234 0.000000093 14 6 0.000000094 0.000000223 -0.000000154 15 6 0.000000202 0.000000311 -0.000000384 16 6 0.000000046 -0.000000197 -0.000000271 17 6 -0.000000185 -0.000000563 -0.000000418 18 6 -0.000000136 -0.000000442 -0.000000390 19 6 -0.000000448 -0.000000922 -0.000000598 20 6 -0.000000189 -0.000000589 -0.000000373 21 6 -0.000000271 -0.000000866 -0.000000394 22 6 -0.000000231 -0.000001017 -0.000000484 23 6 -0.000000283 -0.000000847 -0.000000450 24 6 -0.000000201 -0.000000611 -0.000000337 25 6 -0.000000080 -0.000000501 -0.000000384 26 6 0.000000147 0.000000510 0.000000179 27 6 0.000000235 0.000000661 0.000000213 28 6 0.000000330 0.000000891 0.000000317 29 6 0.000000349 0.000000997 0.000000344 30 6 0.000000299 0.000000812 0.000000337 31 6 0.000000201 0.000000551 0.000000310 32 1 -0.000000134 -0.000000014 0.000000890 33 1 0.000000034 0.000000378 0.000000777 34 1 0.000000063 0.000000075 -0.000000126 35 1 0.000000075 0.000000172 -0.000000128 36 1 -0.000000220 -0.000000722 -0.000000477 37 1 -0.000000337 -0.000000933 -0.000000423 38 1 -0.000000416 -0.000001165 -0.000000503 39 1 -0.000000163 -0.000000492 -0.000000428 40 1 -0.000000068 -0.000000266 -0.000000378 41 1 0.000000225 0.000000606 0.000000144 42 1 0.000000427 0.000001178 0.000000423 43 1 0.000000300 0.000000875 0.000000397 44 1 -0.000000026 0.000000090 0.000000344 45 1 -0.000000109 -0.000000137 0.000000234 46 1 0.000000188 0.000000312 -0.000000430 47 1 0.000000193 0.000000261 -0.000000561 48 1 0.000000266 0.000000512 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001178 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000025 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= -2.27D-12 DEPred=-5.12D-12 R= 4.44D-01 Trust test= 4.44D-01 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00235 0.00318 0.00375 0.00461 0.00791 Eigenvalues --- 0.00957 0.00986 0.01180 0.01474 0.01657 Eigenvalues --- 0.01811 0.01914 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02154 0.02176 0.02188 0.02198 Eigenvalues --- 0.02206 0.02211 0.02221 0.02235 0.02242 Eigenvalues --- 0.02264 0.02271 0.02293 0.02299 0.02436 Eigenvalues --- 0.02492 0.02522 0.03224 0.04635 0.04797 Eigenvalues --- 0.04950 0.05143 0.05518 0.05574 0.05597 Eigenvalues --- 0.05722 0.06085 0.06665 0.06928 0.07337 Eigenvalues --- 0.07961 0.08489 0.08886 0.09830 0.12757 Eigenvalues --- 0.15182 0.15420 0.15821 0.15918 0.15949 Eigenvalues --- 0.15971 0.16002 0.16004 0.16010 0.16027 Eigenvalues --- 0.16043 0.16055 0.16149 0.17144 0.18764 Eigenvalues --- 0.19404 0.19573 0.20900 0.21905 0.22171 Eigenvalues --- 0.22357 0.22954 0.23073 0.23531 0.23899 Eigenvalues --- 0.24470 0.24514 0.24806 0.24928 0.25024 Eigenvalues --- 0.25192 0.25357 0.25750 0.26375 0.27119 Eigenvalues --- 0.27974 0.29480 0.30431 0.30968 0.32604 Eigenvalues --- 0.33184 0.33833 0.34460 0.34521 0.34556 Eigenvalues --- 0.34707 0.34775 0.34847 0.35059 0.35361 Eigenvalues --- 0.35420 0.35465 0.35488 0.35505 0.35519 Eigenvalues --- 0.35868 0.35924 0.36036 0.36739 0.37170 Eigenvalues --- 0.39710 0.41056 0.41674 0.42365 0.42561 Eigenvalues --- 0.42948 0.44772 0.45484 0.45933 0.46741 Eigenvalues --- 0.46954 0.47068 0.47561 0.47880 0.47980 Eigenvalues --- 0.48412 0.48697 0.49536 0.51363 0.51862 Eigenvalues --- 0.52867 0.54129 0.54342 0.56746 0.59759 Eigenvalues --- 0.64224 0.67775 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-9.06487599D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34958416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27973 0.00000 0.00000 0.00000 0.00000 3.27973 R2 3.23813 0.00000 0.00000 0.00000 0.00000 3.23813 R3 2.55763 -0.00000 0.00000 0.00000 0.00000 2.55763 R4 2.53578 0.00000 0.00000 0.00000 0.00000 2.53578 R5 2.64833 0.00000 0.00000 0.00000 0.00000 2.64833 R6 1.84506 -0.00000 0.00000 -0.00000 -0.00000 1.84506 R7 2.54805 0.00000 0.00000 -0.00000 -0.00000 2.54805 R8 2.54211 -0.00000 0.00000 -0.00000 -0.00000 2.54211 R9 2.72842 0.00000 0.00000 -0.00000 -0.00000 2.72842 R10 2.49576 -0.00000 0.00000 -0.00000 -0.00000 2.49576 R11 2.56470 0.00000 0.00000 0.00000 0.00000 2.56470 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46395 -0.00000 0.00000 -0.00000 -0.00000 2.46395 R14 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R15 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R18 2.93368 -0.00000 0.00000 -0.00000 -0.00000 2.93368 R19 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.95570 -0.00000 0.00000 -0.00000 -0.00000 2.95570 R22 2.87912 -0.00000 0.00000 -0.00000 -0.00000 2.87912 R23 2.89674 -0.00000 0.00000 0.00000 0.00000 2.89674 R24 2.84048 -0.00000 0.00000 -0.00000 -0.00000 2.84048 R25 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 R26 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R29 2.59091 0.00000 0.00000 -0.00000 -0.00000 2.59091 R30 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R31 2.77587 0.00000 0.00000 0.00000 0.00000 2.77587 R32 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 R33 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R34 2.64844 0.00000 0.00000 0.00000 0.00000 2.64844 R35 2.61652 -0.00000 0.00000 0.00000 0.00000 2.61652 R36 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R37 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R38 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R39 2.64704 -0.00000 0.00000 -0.00000 -0.00000 2.64704 R40 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63616 -0.00000 0.00000 -0.00000 -0.00000 2.63616 R44 2.63790 -0.00000 0.00000 -0.00000 -0.00000 2.63790 R45 2.61944 -0.00000 0.00000 -0.00000 -0.00000 2.61944 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R50 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R51 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.56449 -0.00000 0.00000 -0.00000 -0.00000 1.56449 A2 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A5 2.25922 0.00000 0.00000 -0.00000 -0.00000 2.25922 A6 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A7 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.01090 -0.00000 0.00000 -0.00000 -0.00000 2.01090 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.15097 0.00000 0.00000 0.00000 0.00000 2.15097 A12 1.92833 -0.00000 0.00000 -0.00000 -0.00000 1.92833 A13 2.14579 0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20903 -0.00000 0.00000 -0.00000 -0.00000 2.20903 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A16 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A19 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A20 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A21 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A22 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A23 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A24 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A25 1.91337 -0.00000 0.00000 -0.00000 -0.00000 1.91337 A26 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A27 1.94521 0.00000 0.00000 -0.00000 -0.00000 1.94521 A28 1.92754 -0.00000 0.00000 -0.00000 -0.00000 1.92754 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A31 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A32 1.89044 0.00000 0.00000 0.00000 0.00000 1.89044 A33 1.92287 0.00000 0.00000 0.00000 0.00000 1.92287 A34 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A35 1.93053 -0.00000 0.00000 -0.00000 -0.00000 1.93053 A36 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A37 1.89539 0.00000 0.00000 0.00000 0.00000 1.89539 A38 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A39 1.98226 0.00000 0.00000 0.00000 0.00000 1.98226 A40 2.14203 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0.00000 0.00000 3.14116 D85 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00623 D86 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D87 -3.11663 0.00000 0.00000 0.00000 0.00000 -3.11663 D88 0.01557 0.00000 0.00000 0.00000 0.00000 0.01557 D89 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D90 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D91 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D92 -3.13092 0.00000 0.00000 0.00000 0.00000 -3.13092 D93 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D94 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D96 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D99 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D100 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D101 -3.12572 0.00000 0.00000 -0.00000 -0.00000 -3.12572 D102 0.01401 0.00000 0.00000 -0.00000 -0.00000 0.01401 D103 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D104 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D105 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D108 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D109 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D110 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D111 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D112 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D113 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D114 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D115 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D116 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D117 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D121 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D122 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.284079D-12 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) 1.7356 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7135 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3534 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3419 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4014 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9764 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3484 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3452 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4438 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3207 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3572 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3205 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3039 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3774 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1622 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0818 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0812 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5524 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0914 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0915 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5641 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5236 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5329 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5031 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0937 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0924 -DE/DX = 0.0 ! ! R27 R(15,47) 1.093 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0928 -DE/DX = 0.0 ! ! R29 R(17,18) 1.371 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0806 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4689 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4291 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4021 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4015 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3846 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0851 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4018 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0847 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4008 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3857 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0842 -DE/DX = 0.0 ! ! R43 R(26,27) 1.395 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3959 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3861 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0828 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3858 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3908 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0841 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3849 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0844 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.6384 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.4918 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6624 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.8566 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.4439 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3953 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2408 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3251 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2161 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5409 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2415 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.485 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9445 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.568 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.6504 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.9124 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4179 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4857 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5874 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6377 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.905 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3872 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.2092 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.349 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6281 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3373 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.4523 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4402 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9907 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4947 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.0735 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.3145 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1724 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.4171 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6114 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6905 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5976 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2917 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5751 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.7291 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.6801 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4403 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.7272 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8171 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.016 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6448 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3333 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2052 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9113 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.8834 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8152 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2198 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9562 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7764 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3336 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8879 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9676 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0908 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.9413 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7809 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8938 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3251 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8002 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3055 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8928 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2998 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6413 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0522 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0138 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5342 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4519 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6412 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9566 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4022 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1975 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3079 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4946 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3091 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4707 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2202 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3574 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6173 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0251 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9528 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0662 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0264 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.6306 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3936 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3013 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.1994 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.497 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.7126 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.1722 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.1571 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.2411 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.7014 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.0009 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.5387 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.0957 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.9593 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.0143 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 87.4468 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.4983 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -152.4433 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0542 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5172 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0838 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.647 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1908 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.6269 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4422 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.0311 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.764 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9358 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 52.4427 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 173.7632 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -65.1517 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.5036 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -64.1758 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 56.9093 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.8231 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.4974 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 176.5825 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.1074 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.8375 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.8932 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.8644 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.1907 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.0785 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.2107 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.8444 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.5751 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.8484 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8849 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.4178 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.6187 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.0958 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.8677 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.5997 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.6681 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4777 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.8904 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.1781 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.0323 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.7431 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.1885 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6657 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.3085 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.2288 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.6 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.8626 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.2375 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.2998 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7288 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8354 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8313 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2752 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.7354 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.3631 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.2036 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.6979 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.2959 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.791 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6066 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3065 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4736 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0712 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4302 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.975 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3569 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8186 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5698 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8919 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.89 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0758 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4258 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3883 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9366 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1261 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2495 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.94 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0075 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5496 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8022 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2601 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.0907 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8025 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0017 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.8915 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.7517 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.0788 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8176 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0129 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9826 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0104 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.0904 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.9026 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9817 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0065 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0113 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9865 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0002 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9551 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9751 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.07 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8212 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0121 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2228 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9439 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963373 7.974693 6.690764 2 9 0 -2.005713 10.809890 2.800683 3 9 0 2.376880 9.376339 -0.045206 4 8 0 1.082202 8.429158 4.468247 5 7 0 1.113727 11.197465 5.094416 6 7 0 2.110729 10.925705 5.960575 7 7 0 2.709679 12.600562 4.564301 8 7 0 -0.487485 7.381431 6.489833 9 7 0 3.762026 4.214164 11.976206 10 6 0 3.041274 11.791812 5.602526 11 6 0 1.488467 12.192833 4.270736 12 6 0 -0.111223 10.433397 5.111895 13 6 0 -0.056027 9.193830 4.178893 14 6 0 -1.351087 8.339122 4.375557 15 6 0 -1.359640 7.114142 3.454093 16 6 0 -1.472872 7.892056 5.805475 17 6 0 -2.183146 7.278343 8.048182 18 6 0 -0.863339 7.033941 7.768630 19 6 0 2.979138 4.695369 11.264640 20 6 0 0.124099 6.441115 8.680367 21 6 0 -0.114196 6.366080 10.060063 22 6 0 0.815948 5.792521 10.910347 23 6 0 2.015210 5.286090 10.390444 24 6 0 2.268742 5.363333 9.014991 25 6 0 1.329049 5.936224 8.173050 26 6 0 0.063083 9.648904 2.729764 27 6 0 1.179770 9.297353 1.971189 28 6 0 1.290966 9.730388 0.659122 29 6 0 0.322971 10.513900 0.051131 30 6 0 -0.795761 10.871923 0.795766 31 6 0 -0.904815 10.438426 2.106542 32 1 0 3.992244 11.844987 6.115378 33 1 0 0.847755 12.585377 3.493319 34 1 0 0.913497 7.994717 5.326203 35 1 0 -2.211900 8.970717 4.138449 36 1 0 -2.733202 7.070677 8.954776 37 1 0 -1.027609 6.774962 10.479588 38 1 0 0.624854 5.741225 11.976799 39 1 0 3.197457 4.972071 8.613625 40 1 0 1.520229 5.990353 7.107179 41 1 0 1.956271 8.687224 2.415417 42 1 0 0.444781 10.833868 -0.977528 43 1 0 -1.585663 11.482752 0.372734 44 1 0 -0.939443 11.086313 4.830998 45 1 0 -0.257528 10.108593 6.143625 46 1 0 -0.475118 6.499511 3.636291 47 1 0 -2.250846 6.507581 3.634413 48 1 0 -1.360421 7.421573 2.405475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907971 0.000000 3 F 8.709546 5.418604 0.000000 4 O 4.638189 4.240740 4.790052 0.000000 5 N 5.436665 3.891314 5.597121 2.838416 0.000000 6 N 5.915079 5.190705 6.208122 3.085071 1.348369 7 N 7.622600 5.343386 5.635062 4.478674 2.190152 8 N 2.553890 5.260149 7.408845 2.765585 4.367286 9 N 9.343901 12.687026 13.156027 9.017599 10.155738 10 C 7.197947 5.855473 6.178415 4.053640 2.080111 11 C 6.593035 4.035205 5.229653 3.790688 1.345227 12 C 4.083235 3.012065 5.822690 2.419819 1.443817 13 C 4.030936 2.883121 4.878049 1.401433 2.494205 14 C 2.844724 3.002242 5.875092 2.436718 3.842160 15 C 3.713293 3.808268 5.596804 2.953027 5.047943 16 C 1.735557 4.222138 7.159200 2.933438 4.256974 17 C 1.713547 6.327681 9.523569 4.980242 5.912159 18 C 2.541054 6.343761 8.777351 4.077290 5.328710 19 C 8.184604 11.570422 12.255073 7.983139 9.155800 20 C 3.980310 7.628432 9.477668 4.755232 6.038317 21 C 4.696554 8.719167 10.834370 6.079150 7.036173 22 C 6.070422 9.944968 11.632042 6.965874 7.945259 23 C 6.760363 10.211985 11.214443 6.769180 7.987799 24 C 6.292556 9.303417 9.909747 5.610708 7.123346 25 C 4.977692 7.983457 8.970623 4.472272 6.099591 26 C 5.258511 2.373360 3.623314 2.355569 3.015538 27 C 6.417900 3.622586 2.346308 2.645483 3.656409 28 C 7.587000 4.076726 1.341878 4.030659 4.674993 29 C 7.831497 3.615303 2.349865 4.943025 5.150464 30 C 6.916898 2.342547 3.606890 4.793846 4.714924 31 C 5.596671 1.353438 4.065411 3.682804 3.684839 32 H 7.980655 6.930665 6.830551 4.780091 3.122100 33 H 6.782828 3.431381 5.015705 4.275466 2.135545 34 H 4.110054 4.777576 5.736062 0.976366 3.217361 35 H 2.840965 2.283569 6.222893 3.354573 4.114860 36 H 2.448668 7.237666 10.603240 6.044148 6.836053 37 H 4.420603 8.729428 11.363494 6.582089 7.289989 38 H 6.768007 10.807976 12.681177 7.988273 8.796405 39 H 7.118213 9.743890 9.749168 5.797405 7.448643 40 H 4.920741 7.362479 7.959608 3.619889 5.597363 41 H 6.556614 4.511258 2.589683 2.246042 3.766726 42 H 8.865274 4.503374 2.593572 5.987103 6.119493 43 H 7.356769 2.554236 4.507039 5.763260 5.446317 44 H 4.151771 2.309874 6.139982 3.358440 2.072981 45 H 3.489196 3.837086 6.765939 2.724385 2.041279 46 H 4.206826 4.649766 5.473888 2.615517 5.169267 47 H 3.464303 4.389197 6.571546 3.936616 5.953736 48 H 4.608589 3.471783 4.877947 3.352113 5.254443 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 4.426365 6.416297 0.000000 9 N 9.162936 11.241684 7.628251 0.000000 10 C 1.320702 1.357182 5.717597 9.927942 0.000000 11 C 2.201903 1.320524 5.654942 11.322655 2.084632 12 C 2.428929 3.599160 3.369686 10.039905 3.467600 13 C 3.296758 4.404940 2.968398 10.008631 4.285967 14 C 4.602919 5.889424 2.476519 10.046346 5.720083 15 C 5.731835 6.920457 3.169829 10.357015 6.772327 16 C 4.697796 6.419056 1.303868 8.888699 5.968819 17 C 6.008221 8.025159 2.305286 7.756522 7.324425 18 C 5.221109 7.349929 1.377438 6.859216 6.524979 19 C 8.228264 10.366255 6.483146 1.162239 9.078706 20 C 5.608522 7.846401 2.461030 5.390397 6.827369 21 C 6.522751 8.777610 3.730525 4.829850 7.698389 22 C 7.247502 9.497786 4.874886 3.508083 8.313635 23 C 7.172038 9.376979 5.086128 2.591339 8.142566 24 C 6.347788 8.507676 4.248050 3.509884 7.318952 25 C 5.513710 7.703416 2.867340 4.832066 6.620213 26 C 4.032520 4.368327 4.425232 11.345275 4.659875 27 C 4.408335 4.469456 5.183497 11.515521 4.782691 28 C 5.496016 5.049858 6.532816 12.830092 5.634739 29 C 6.187664 5.515363 7.205976 13.918376 6.311911 30 C 5.926704 5.429379 6.685878 13.787727 6.218840 31 C 4.917775 4.876472 5.360282 12.567065 5.442901 32 H 2.099795 2.149816 6.334944 9.624540 1.081753 33 H 3.230629 2.148021 6.151668 12.269049 3.144841 34 H 3.229007 5.002057 1.921693 8.162673 4.361390 35 H 5.082051 6.130177 3.320910 10.942716 6.139864 36 H 6.876784 8.915204 3.348993 7.712114 8.177485 37 H 6.891975 9.104700 4.071570 5.633663 8.093845 38 H 8.079704 10.312232 5.833898 3.489092 9.114825 39 H 6.607981 8.650366 4.888180 3.492866 7.456539 40 H 5.101087 7.181635 2.519351 5.646940 6.183403 41 H 4.195569 4.527641 4.927261 10.708768 4.579668 42 H 7.135902 6.242022 8.279488 14.920584 7.138385 43 H 6.722915 6.104809 7.446189 14.699344 6.989620 44 H 3.256576 3.959819 4.084379 10.971976 4.115712 45 H 2.511935 4.184315 2.758651 9.215211 3.742740 46 H 5.628507 6.944563 2.986744 9.629662 6.651281 47 H 6.629796 7.911758 3.467922 10.535650 7.733246 48 H 6.080014 6.931679 4.176795 11.319269 6.978183 11 12 13 14 15 11 C 0.000000 12 C 2.522334 0.000000 13 C 3.374599 1.552438 0.000000 14 C 4.788021 2.542724 1.564091 0.000000 15 C 5.879773 3.914627 2.559266 1.532888 0.000000 16 C 5.442576 2.965393 2.519490 1.503118 2.479308 17 C 7.204308 4.782156 4.813016 3.912256 4.670201 18 C 6.661863 4.379523 4.266507 3.668016 4.343728 19 C 10.360925 8.962788 8.925031 8.915562 9.256355 20 C 7.374863 5.359821 5.279503 4.930517 5.474339 21 C 8.368745 6.405267 6.525926 6.142996 6.763842 22 C 9.246659 7.484612 7.592213 7.340619 7.878806 23 C 9.242910 7.673302 7.625209 7.538688 7.927443 24 C 8.352177 6.826708 6.592807 6.594151 6.866883 25 C 7.375542 5.627577 5.337014 5.232399 5.557436 26 C 3.298164 2.514032 1.523567 2.534569 2.995632 27 C 3.710392 3.580683 2.532167 3.620004 3.662516 28 C 4.375659 4.720968 3.806714 4.767384 4.656428 29 C 4.688525 5.079994 4.350247 5.121795 5.096046 30 C 4.363246 4.392022 3.848214 4.420223 4.637411 31 C 3.672802 3.108369 2.562050 3.123246 3.615747 32 H 3.129313 4.453988 5.212208 6.623387 7.622729 33 H 1.081193 2.858399 3.576231 4.862502 5.899877 34 H 4.366782 2.653892 1.922022 2.480057 3.073656 35 H 4.908385 2.738589 2.167764 1.093678 2.154428 36 H 8.123989 5.740244 5.872316 4.948580 5.669751 37 H 8.615904 6.560186 6.818625 6.309551 7.041510 38 H 10.087243 8.347766 8.555198 8.272381 8.857744 39 H 8.597717 7.282551 6.933632 7.070184 7.209464 40 H 6.820350 5.136480 4.617543 4.606835 4.785560 41 H 3.993788 3.820293 2.723204 3.860303 3.814276 42 H 5.520900 6.127853 5.434079 6.172877 6.060657 43 H 5.014869 5.072944 4.697425 5.095098 5.350759 44 H 2.726357 1.091399 2.187958 2.814949 4.224995 45 H 3.301555 1.091499 2.176595 2.730012 4.173125 46 H 6.055749 4.217260 2.780181 2.167488 1.092404 47 H 6.834432 4.708818 3.511356 2.171037 1.093014 48 H 5.861764 4.237486 2.826190 2.173294 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431228 0.000000 18 C 2.227526 1.371048 0.000000 19 C 7.735740 6.608065 5.696984 0.000000 20 C 3.594517 2.534559 1.468925 4.228161 0.000000 21 C 4.719758 3.026622 2.501583 3.716315 1.402132 22 C 5.975488 4.403887 3.772468 2.451256 2.423249 23 C 6.322951 5.203984 4.267895 1.429100 2.799061 24 C 5.540316 4.941790 3.762217 2.451889 2.423444 25 C 4.157097 3.761966 2.484975 3.717585 1.401496 26 C 3.860786 6.241048 5.752083 10.290043 6.760422 27 C 4.869611 7.232942 6.550393 10.525408 7.367876 28 C 6.123987 8.525268 7.902972 11.860791 8.747643 29 C 6.573552 8.983445 8.548523 12.909427 9.544152 30 C 5.868157 8.211954 7.959617 12.727804 9.090936 31 C 4.526455 6.850061 6.606927 11.486450 7.762237 32 H 6.751977 7.919937 7.032503 8.868952 7.123450 33 H 5.723516 7.622188 7.212806 11.277786 8.073481 34 H 2.436185 4.184682 3.169493 7.100535 3.779847 35 H 2.118643 4.260395 4.329888 9.798371 5.699543 36 H 3.490157 1.080555 2.214651 6.603665 2.938676 37 H 4.826333 2.738685 2.728250 4.582033 2.162193 38 H 6.863801 5.067704 4.646990 2.672758 3.406914 39 H 6.182555 5.881284 4.631996 2.674342 3.407062 40 H 3.777507 4.032294 2.684770 4.592372 2.151113 41 H 4.887106 7.130762 6.272195 9.761655 6.903004 42 H 7.638113 10.050433 9.625274 13.927484 10.614803 43 H 6.513102 8.771918 8.661002 13.621292 9.867024 44 H 3.381928 5.137870 5.005716 9.878825 6.125898 45 H 2.550382 3.917354 3.530034 8.124272 4.475611 46 H 2.764064 4.794656 4.184801 8.566126 5.079880 47 H 2.689893 4.481073 4.392492 9.426410 5.577315 48 H 3.434239 5.704168 5.400073 10.234685 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410373 1.401784 0.000000 24 C 2.788561 2.426352 1.400755 0.000000 25 C 2.414239 2.788676 2.410461 1.385674 0.000000 26 C 8.033781 9.075264 9.029449 7.920551 6.709398 27 C 8.700378 9.608577 9.363335 8.141101 7.055675 28 C 10.083191 10.991817 10.722637 9.478806 8.417615 29 C 10.843166 11.851456 11.708760 10.519751 9.377253 30 C 10.324453 11.432526 11.452551 10.358156 9.126897 31 C 8.970372 10.102100 10.183130 9.140826 7.877975 32 H 7.902013 8.349426 8.074898 7.306849 6.800007 33 H 9.095446 10.057644 10.110038 9.201412 8.145106 34 H 5.110581 6.003486 5.847817 4.729485 3.537600 35 H 6.800735 8.070154 8.398355 7.541222 6.166399 36 H 2.928704 4.249048 5.271936 5.285650 4.289518 37 H 1.085130 2.132942 3.388721 3.873457 3.402563 38 H 2.147211 1.084651 2.157952 3.408442 3.873295 39 H 3.873304 3.408761 2.157174 1.084754 2.148172 40 H 3.395886 3.872885 3.394234 2.143169 1.084234 41 H 8.253191 9.046738 8.670193 7.395963 6.411845 42 H 11.920654 12.917992 12.746563 11.537072 10.416426 43 H 11.053953 12.214244 12.317444 11.269088 10.005221 44 H 7.092584 8.250098 8.560374 7.781436 6.545135 45 H 5.418989 6.519392 6.815962 6.094610 4.903515 46 H 6.435287 7.421494 7.300185 6.144110 4.914723 47 H 6.773055 7.928162 8.083021 7.119453 5.808729 48 H 7.826868 8.928787 8.928320 7.816194 6.534864 26 27 28 29 30 26 C 0.000000 27 C 1.394995 0.000000 28 C 2.408712 1.386147 0.000000 29 C 2.826807 2.429138 1.385842 0.000000 30 C 2.444123 2.786325 2.382478 1.390764 0.000000 31 C 1.395914 2.380306 2.723563 2.395385 1.384899 32 H 5.632359 5.619141 6.445088 7.211827 7.222888 33 H 3.133943 3.638435 4.047229 4.051551 3.593585 34 H 3.193906 3.608862 4.993664 5.875491 5.632472 35 H 2.760413 4.038209 4.995286 5.051055 4.097995 36 H 7.295015 8.309026 9.596138 10.023516 9.207203 37 H 8.337201 9.144825 10.514366 11.160486 10.517378 38 H 10.054511 10.633259 12.018608 12.848779 12.383767 39 H 8.143518 8.179308 9.463108 10.596737 10.577001 40 H 5.888125 6.118051 7.457738 8.466623 8.308276 41 H 2.146578 1.082843 2.148346 3.405034 3.869089 42 H 3.910735 3.405293 2.147631 1.084139 2.164478 43 H 3.411298 3.870226 3.380502 2.164484 1.084442 44 H 2.736127 3.983710 4.921159 4.976794 4.043477 45 H 3.459559 4.486998 5.711448 6.133493 5.428808 46 H 3.321163 3.652278 4.735098 5.441106 5.223923 47 H 4.005067 4.724221 5.637666 5.959449 5.405799 48 H 2.663180 3.187432 3.925586 4.235473 3.849015 31 32 33 34 35 31 C 0.000000 32 H 6.483083 0.000000 33 H 3.099040 4.160671 0.000000 34 H 4.432177 4.992600 4.943475 0.000000 35 H 2.826886 7.117659 4.779482 3.483022 0.000000 36 H 7.847486 8.722834 8.547671 5.226739 5.203740 37 H 9.140238 8.363636 9.278247 5.640307 6.814245 38 H 11.037461 9.107770 10.902364 7.027941 8.939604 39 H 9.436726 7.355943 9.471064 5.015974 8.079450 40 H 7.118465 6.432049 7.550267 2.749085 5.623585 41 H 3.368667 5.273174 4.193598 3.168536 4.519165 42 H 3.389583 7.994759 4.818573 6.929466 6.058259 43 H 2.135477 8.013877 4.107962 6.553553 4.569803 44 H 2.800646 5.152354 2.688988 3.638212 2.564082 45 H 4.101927 4.590906 3.792127 2.551069 3.022427 46 H 4.247330 7.394410 6.229622 2.649470 3.061933 47 H 4.426932 8.580167 6.823550 3.884172 2.514479 48 H 3.065671 7.872801 5.720517 3.745645 2.475492 36 37 38 39 40 36 H 0.000000 37 H 2.306848 0.000000 38 H 4.709204 2.457821 0.000000 39 H 6.300257 4.958166 4.303582 0.000000 40 H 4.761554 4.298864 4.957516 2.473736 0.000000 41 H 8.207777 8.808583 10.093146 7.332168 5.429169 42 H 11.086561 12.243699 13.920561 11.572731 9.485710 43 H 9.717752 11.163477 13.134148 11.540342 9.228529 44 H 6.028968 7.106482 9.059772 8.294948 6.099163 45 H 4.822911 5.523287 7.340192 6.664959 4.587892 46 H 5.806157 6.871087 8.446834 6.371400 4.035804 47 H 5.371779 6.958752 8.857334 7.538856 5.152537 48 H 6.700821 8.106798 9.918424 8.081797 5.696715 41 42 43 44 45 41 H 0.000000 42 H 4.290076 0.000000 43 H 4.953062 2.523284 0.000000 44 H 4.469432 5.976519 4.522265 0.000000 45 H 4.562973 7.192362 6.079098 1.773114 0.000000 46 H 3.491170 6.396888 6.059439 4.762528 4.399948 47 H 4.892507 6.874093 5.986096 4.910843 4.820451 48 H 3.549988 5.132954 4.547081 4.414828 4.733943 46 47 48 46 H 0.000000 47 H 1.775748 0.000000 48 H 1.774505 1.771589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307192 0.0724261 0.0656039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09548 -24.81426 -24.80011 -19.22959 -14.49350 Alpha occ. eigenvalues -- -14.42902 -14.42355 -14.40797 -14.39252 -10.33449 Alpha occ. eigenvalues -- -10.32949 -10.32848 -10.32625 -10.30068 -10.29896 Alpha occ. eigenvalues -- -10.29168 -10.28820 -10.28765 -10.28739 -10.27954 Alpha occ. eigenvalues -- -10.27911 -10.27405 -10.27157 -10.26994 -10.26911 Alpha occ. eigenvalues -- -10.26354 -10.26183 -10.26034 -10.25922 -10.25517 Alpha occ. eigenvalues -- -10.23519 -8.06411 -6.00107 -5.99741 -5.99479 Alpha occ. eigenvalues -- -1.27053 -1.26014 -1.11620 -1.07181 -1.02152 Alpha occ. eigenvalues -- -0.94205 -0.93575 -0.91144 -0.90908 -0.87347 Alpha occ. eigenvalues -- -0.85707 -0.84676 -0.83007 -0.80600 -0.79566 Alpha occ. eigenvalues -- -0.78434 -0.76750 -0.76033 -0.69972 -0.68730 Alpha occ. eigenvalues -- -0.67136 -0.65711 -0.65259 -0.64713 -0.62906 Alpha occ. eigenvalues -- -0.61751 -0.61439 -0.58597 -0.58322 -0.56640 Alpha occ. eigenvalues -- -0.55866 -0.55688 -0.54456 -0.53621 -0.52108 Alpha occ. eigenvalues -- -0.50994 -0.50159 -0.49894 -0.49106 -0.48424 Alpha occ. eigenvalues -- -0.48081 -0.47901 -0.46714 -0.46267 -0.46032 Alpha occ. eigenvalues -- -0.45490 -0.45259 -0.44866 -0.44336 -0.44166 Alpha occ. eigenvalues -- -0.43169 -0.42654 -0.42212 -0.41579 -0.40139 Alpha occ. eigenvalues -- -0.40075 -0.39631 -0.39454 -0.38628 -0.38287 Alpha occ. eigenvalues -- -0.37852 -0.37448 -0.36966 -0.36240 -0.35757 Alpha occ. eigenvalues -- -0.35025 -0.34536 -0.32061 -0.31589 -0.30470 Alpha occ. eigenvalues -- -0.30292 -0.30011 -0.29341 -0.28784 -0.28049 Alpha occ. eigenvalues -- -0.27156 -0.25713 -0.24809 Alpha virt. eigenvalues -- -0.06655 -0.03595 -0.02148 -0.01641 -0.00063 Alpha virt. eigenvalues -- 0.01055 0.01478 0.03361 0.03659 0.06071 Alpha virt. eigenvalues -- 0.08171 0.08952 0.10315 0.10540 0.10935 Alpha virt. eigenvalues -- 0.12086 0.12863 0.13559 0.13800 0.14463 Alpha virt. eigenvalues -- 0.15373 0.15419 0.16005 0.16286 0.17132 Alpha virt. eigenvalues -- 0.17386 0.17589 0.18103 0.18346 0.18478 Alpha virt. eigenvalues -- 0.18807 0.19751 0.20032 0.20769 0.21605 Alpha virt. eigenvalues -- 0.22584 0.23206 0.23610 0.24121 0.24987 Alpha virt. eigenvalues -- 0.25568 0.26287 0.26782 0.27390 0.28338 Alpha virt. eigenvalues -- 0.28935 0.30167 0.30607 0.31511 0.32194 Alpha virt. eigenvalues -- 0.32972 0.33578 0.34305 0.35193 0.36794 Alpha virt. eigenvalues -- 0.37337 0.39028 0.39522 0.40432 0.40984 Alpha virt. eigenvalues -- 0.43845 0.44033 0.45078 0.47355 0.48228 Alpha virt. eigenvalues -- 0.49242 0.49899 0.50646 0.51175 0.51872 Alpha virt. eigenvalues -- 0.52340 0.53359 0.53701 0.53897 0.54493 Alpha virt. eigenvalues -- 0.54512 0.55511 0.55681 0.56327 0.56816 Alpha virt. eigenvalues -- 0.57198 0.57811 0.58216 0.58666 0.59123 Alpha virt. eigenvalues -- 0.59176 0.59554 0.59828 0.60477 0.60587 Alpha virt. eigenvalues -- 0.60658 0.61562 0.61687 0.62529 0.63052 Alpha virt. eigenvalues -- 0.64223 0.64342 0.65789 0.66033 0.66455 Alpha virt. eigenvalues -- 0.66669 0.66946 0.67605 0.68580 0.69277 Alpha virt. eigenvalues -- 0.70709 0.71033 0.71507 0.72349 0.73291 Alpha virt. eigenvalues -- 0.73468 0.74417 0.74916 0.75716 0.77284 Alpha virt. eigenvalues -- 0.77461 0.78198 0.78910 0.79116 0.79471 Alpha virt. eigenvalues -- 0.80120 0.80307 0.80564 0.81223 0.82211 Alpha virt. eigenvalues -- 0.82614 0.82879 0.83210 0.83580 0.84598 Alpha virt. eigenvalues -- 0.84741 0.85128 0.85765 0.86110 0.86890 Alpha virt. eigenvalues -- 0.87469 0.87891 0.88476 0.88924 0.89112 Alpha virt. eigenvalues -- 0.89750 0.89998 0.90757 0.91441 0.92416 Alpha virt. eigenvalues -- 0.93164 0.93263 0.94361 0.94979 0.95230 Alpha virt. eigenvalues -- 0.96218 0.96992 0.97211 0.98559 0.99278 Alpha virt. eigenvalues -- 1.00939 1.01280 1.02436 1.02710 1.02939 Alpha virt. eigenvalues -- 1.04119 1.05680 1.07546 1.09720 1.10930 Alpha virt. eigenvalues -- 1.11258 1.11517 1.12208 1.12709 1.13677 Alpha virt. eigenvalues -- 1.14537 1.15661 1.17295 1.17920 1.18536 Alpha virt. eigenvalues -- 1.19513 1.20634 1.21239 1.21585 1.22507 Alpha virt. eigenvalues -- 1.23407 1.24288 1.25588 1.27344 1.27912 Alpha virt. eigenvalues -- 1.28994 1.29501 1.29907 1.31419 1.31666 Alpha virt. eigenvalues -- 1.33441 1.34001 1.35261 1.35757 1.36349 Alpha virt. eigenvalues -- 1.37044 1.37358 1.37881 1.38128 1.38228 Alpha virt. eigenvalues -- 1.38947 1.39857 1.40862 1.41550 1.42807 Alpha virt. eigenvalues -- 1.43841 1.43939 1.44719 1.46150 1.47687 Alpha virt. eigenvalues -- 1.47897 1.49098 1.49843 1.51041 1.51288 Alpha virt. eigenvalues -- 1.51814 1.52682 1.52962 1.54655 1.54971 Alpha virt. eigenvalues -- 1.56052 1.57465 1.60182 1.61184 1.63618 Alpha virt. eigenvalues -- 1.64143 1.66851 1.67184 1.69037 1.70062 Alpha virt. eigenvalues -- 1.71177 1.74289 1.75582 1.75879 1.76587 Alpha virt. eigenvalues -- 1.77509 1.77845 1.78459 1.79768 1.80490 Alpha virt. eigenvalues -- 1.80821 1.81360 1.82427 1.82642 1.83774 Alpha virt. eigenvalues -- 1.83847 1.84895 1.86000 1.86699 1.87585 Alpha virt. eigenvalues -- 1.87913 1.89076 1.89451 1.90412 1.91291 Alpha virt. eigenvalues -- 1.92244 1.92927 1.93415 1.94015 1.94292 Alpha virt. eigenvalues -- 1.94837 1.94929 1.95658 1.96226 1.96971 Alpha virt. eigenvalues -- 1.97166 1.97745 1.98101 1.98694 1.99453 Alpha virt. eigenvalues -- 2.01141 2.01612 2.03232 2.03954 2.05577 Alpha virt. eigenvalues -- 2.05838 2.06983 2.07247 2.08071 2.08805 Alpha virt. eigenvalues -- 2.10219 2.10620 2.11293 2.11995 2.12221 Alpha virt. eigenvalues -- 2.12734 2.14260 2.15437 2.16084 2.17107 Alpha virt. eigenvalues -- 2.17597 2.19211 2.21520 2.23291 2.23519 Alpha virt. eigenvalues -- 2.24120 2.24966 2.25810 2.27138 2.27486 Alpha virt. eigenvalues -- 2.28346 2.29151 2.29579 2.30117 2.30968 Alpha virt. eigenvalues -- 2.31261 2.32628 2.33097 2.33531 2.34346 Alpha virt. eigenvalues -- 2.35775 2.36118 2.36841 2.37346 2.38061 Alpha virt. eigenvalues -- 2.39866 2.40516 2.40993 2.41147 2.42045 Alpha virt. eigenvalues -- 2.42355 2.44323 2.45242 2.45747 2.46482 Alpha virt. eigenvalues -- 2.48429 2.49476 2.49912 2.50723 2.50971 Alpha virt. eigenvalues -- 2.51919 2.52472 2.53150 2.54294 2.54970 Alpha virt. eigenvalues -- 2.56655 2.57516 2.58329 2.58825 2.59451 Alpha virt. eigenvalues -- 2.60114 2.60857 2.62566 2.63316 2.63974 Alpha virt. eigenvalues -- 2.64562 2.65275 2.66007 2.66543 2.66770 Alpha virt. eigenvalues -- 2.67644 2.69442 2.69653 2.70886 2.71814 Alpha virt. eigenvalues -- 2.72851 2.74041 2.75555 2.76438 2.76717 Alpha virt. eigenvalues -- 2.78770 2.79088 2.81015 2.82614 2.83404 Alpha virt. eigenvalues -- 2.84309 2.84488 2.85640 2.87764 2.89282 Alpha virt. eigenvalues -- 2.90873 2.92151 2.92664 2.94514 2.95607 Alpha virt. eigenvalues -- 2.97255 2.98231 3.03463 3.05070 3.06310 Alpha virt. eigenvalues -- 3.07175 3.07960 3.09336 3.10083 3.14222 Alpha virt. eigenvalues -- 3.15808 3.18775 3.19450 3.20522 3.22834 Alpha virt. eigenvalues -- 3.24537 3.26639 3.28037 3.30907 3.34764 Alpha virt. eigenvalues -- 3.37519 3.38030 3.39918 3.41104 3.47265 Alpha virt. eigenvalues -- 3.48641 3.49575 3.50262 3.51267 3.52946 Alpha virt. eigenvalues -- 3.53988 3.59102 3.60775 3.79283 3.80765 Alpha virt. eigenvalues -- 3.85261 3.97534 4.05360 4.07747 4.08329 Alpha virt. eigenvalues -- 4.11497 4.13027 4.14845 4.17040 4.17213 Alpha virt. eigenvalues -- 4.20398 4.24608 4.26951 4.28814 4.32784 Alpha virt. eigenvalues -- 4.35690 4.40288 4.42293 4.44323 4.45857 Alpha virt. eigenvalues -- 4.47427 4.49253 4.54764 4.65591 4.66429 Alpha virt. eigenvalues -- 4.70351 4.77591 4.88526 4.92838 5.33287 Alpha virt. eigenvalues -- 5.79711 Condensed to atoms (all 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-0.000000 -0.000000 0.000033 0.000000 -0.000000 2 F -0.000000 0.000000 0.000000 -0.000000 -0.000015 -0.000019 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000785 -0.000959 4 O 0.000000 -0.000000 -0.000000 0.000131 0.015457 0.000000 5 N 0.000000 -0.000000 -0.000000 0.000000 -0.000040 0.000000 6 N -0.000000 0.000000 0.000000 -0.000004 0.000012 -0.000000 7 N -0.000000 0.000000 0.000000 -0.000000 0.000004 -0.000000 8 N 0.000028 0.000001 -0.000000 0.009401 0.000003 0.000000 9 N -0.000000 0.000524 0.000508 -0.000000 -0.000000 0.000000 10 C 0.000000 0.000000 0.000000 -0.000000 0.000034 -0.000000 11 C -0.000000 0.000000 0.000000 -0.000000 -0.000042 -0.000000 12 C 0.000000 -0.000000 -0.000000 0.000006 0.000454 -0.000000 13 C 0.000000 0.000000 0.000000 -0.000031 -0.013342 0.000006 14 C 0.000000 0.000000 -0.000000 -0.000001 0.000419 -0.000000 15 C -0.000000 -0.000000 -0.000000 0.000002 0.000048 0.000000 16 C -0.000004 -0.000000 -0.000000 -0.000175 -0.000010 0.000000 17 C 0.004533 0.000003 0.000002 0.000345 0.000000 0.000000 18 C -0.009565 -0.000162 -0.000152 -0.010817 -0.000000 -0.000000 19 C -0.000196 -0.005171 -0.005279 -0.000182 -0.000000 0.000000 20 C -0.035810 0.002740 0.002753 -0.037067 -0.000000 -0.000000 21 C 0.374851 -0.027777 0.000458 0.004393 -0.000000 -0.000000 22 C -0.030866 0.380352 0.003814 0.000467 -0.000000 -0.000000 23 C 0.003416 -0.038712 -0.039263 0.003472 -0.000000 -0.000000 24 C 0.000494 0.003778 0.381193 -0.032986 0.000000 0.000000 25 C 0.004380 0.000498 -0.027928 0.378457 -0.000000 -0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.029819 -0.000066 27 C 0.000000 -0.000000 0.000000 0.000000 0.370121 0.005387 28 C 0.000000 -0.000000 0.000000 0.000000 -0.033665 -0.031702 29 C -0.000000 0.000000 0.000000 -0.000000 0.005374 0.373625 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000214 -0.029879 31 C 0.000000 -0.000000 0.000000 -0.000000 0.004480 0.003422 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000002 -0.000000 34 H -0.000000 0.000000 -0.000001 0.001400 -0.000232 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000024 0.000000 36 H 0.002154 -0.000001 0.000000 -0.000005 0.000000 -0.000000 37 H 0.531799 -0.004213 0.000015 -0.000133 0.000000 -0.000000 38 H -0.004213 0.513935 -0.000128 0.000014 -0.000000 0.000000 39 H 0.000015 -0.000128 0.513215 -0.004079 0.000000 -0.000000 40 H -0.000133 0.000014 -0.004079 0.517700 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.500714 -0.000119 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000119 0.514217 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000010 -0.004880 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000025 0.000000 45 H -0.000000 0.000000 0.000000 -0.000001 -0.000017 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000067 0.000059 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000003 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000010 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000145 -0.000964 0.000103 0.002687 -0.000240 2 F 0.000068 0.014215 0.000132 -0.000005 -0.000002 0.000052 3 F -0.000018 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003356 -0.002094 0.011525 0.000154 0.000032 5 N 0.000000 -0.033294 -0.033456 -0.000002 0.000001 -0.000000 6 N 0.000000 0.002914 0.005146 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000119 -0.000201 0.000000 0.000000 -0.000000 8 N 0.000000 0.000176 0.002083 0.004448 -0.000295 0.000105 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000214 -0.000005 -0.000000 -0.000000 -0.000000 11 C -0.000003 -0.000924 0.004003 -0.000000 -0.000000 0.000000 12 C 0.000005 0.368616 0.379170 0.000433 -0.000069 0.000052 13 C -0.000125 -0.031884 -0.034711 -0.006814 0.004723 -0.008565 14 C -0.000001 0.001100 -0.009581 -0.034539 -0.031231 -0.030436 15 C 0.000001 -0.000131 0.000036 0.386667 0.385413 0.383969 16 C -0.000000 0.000397 0.005511 -0.009115 -0.003680 0.005879 17 C 0.000000 0.000001 -0.000127 -0.000004 -0.000104 0.000001 18 C -0.000000 -0.000012 0.000684 0.000038 -0.000030 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 -0.000031 -0.000005 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000009 0.000000 0.000000 26 C 0.005408 -0.008475 0.005578 -0.001964 0.000057 0.007860 27 C 0.000188 -0.000131 -0.000088 0.000510 0.000015 0.000112 28 C 0.002810 0.000007 0.000000 -0.000001 0.000001 -0.000091 29 C -0.027391 -0.000013 -0.000000 -0.000001 -0.000000 -0.000013 30 C 0.368651 0.000189 0.000000 0.000004 -0.000000 -0.000043 31 C -0.030173 -0.000197 0.000118 0.000055 0.000072 0.001242 32 H -0.000000 0.000005 -0.000017 -0.000000 -0.000000 -0.000000 33 H 0.000017 0.000833 -0.000103 -0.000000 0.000000 0.000000 34 H -0.000000 0.000062 0.002398 0.000082 -0.000049 -0.000034 35 H 0.000003 0.000816 0.000172 0.004786 -0.003260 -0.003372 36 H -0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000067 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000059 0.000003 -0.000010 42 H -0.004880 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.512866 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.524590 -0.020233 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.020233 0.513949 -0.000009 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000009 0.538315 -0.026457 -0.024784 47 H -0.000000 -0.000001 -0.000003 -0.026457 0.547628 -0.025785 48 H -0.000001 -0.000006 -0.000003 -0.024784 -0.025785 0.539892 Mulliken charges: 1 1 S 0.343345 2 F -0.300888 3 F -0.301120 4 O -0.589649 5 N -0.291422 6 N -0.284803 7 N -0.514417 8 N -0.532168 9 N -0.519759 10 C 0.184239 11 C 0.274531 12 C -0.110550 13 C 0.238629 14 C -0.177752 15 C -0.378369 16 C 0.059335 17 C -0.400453 18 C 0.271915 19 C 0.277241 20 C 0.055801 21 C -0.153558 22 C -0.114232 23 C 0.034305 24 C -0.110050 25 C -0.142074 26 C -0.052341 27 C -0.182904 28 C 0.357628 29 C -0.187190 30 C -0.183828 31 C 0.332104 32 H 0.161105 33 H 0.182217 34 H 0.355315 35 H 0.169841 36 H 0.205620 37 H 0.159170 38 H 0.174319 39 H 0.174875 40 H 0.169594 41 H 0.181162 42 H 0.170968 43 H 0.172561 44 H 0.178012 45 H 0.182666 46 H 0.156630 47 H 0.150214 48 H 0.154187 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.343345 2 F -0.300888 3 F -0.301120 4 O -0.234334 5 N -0.291422 6 N -0.284803 7 N -0.514417 8 N -0.532168 9 N -0.519759 10 C 0.345344 11 C 0.456748 12 C 0.250128 13 C 0.238629 14 C -0.007911 15 C 0.082661 16 C 0.059335 17 C -0.194833 18 C 0.271915 19 C 0.277241 20 C 0.055801 21 C 0.005611 22 C 0.060087 23 C 0.034305 24 C 0.064825 25 C 0.027519 26 C -0.052341 27 C -0.001742 28 C 0.357628 29 C -0.016222 30 C -0.011267 31 C 0.332104 Electronic spatial extent (au): = 99905.0021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.5729 Y= 0.5536 Z= -2.9288 Tot= 10.9850 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.5580 YY= -195.0745 ZZ= -225.9069 XY= -86.8343 XZ= -80.5672 YZ= -7.1246 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6218 YY= 11.1053 ZZ= -19.7271 XY= -86.8343 XZ= -80.5672 YZ= -7.1246 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -284.0600 YYY= -5057.8962 ZZZ= -3790.3672 XYY= -909.9728 XXY= -1649.6446 XXZ= -1186.0200 XZZ= -905.5347 YZZ= -1531.5994 YYZ= -1201.4283 XYZ= -504.2042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4018.5843 YYYY= -92626.7452 ZZZZ= -57192.4865 XXXY= -2085.3491 XXXZ= -2676.6932 YYYX= -10752.6944 YYYZ= -27007.9961 ZZZX= -11376.1280 ZZZY= -23467.2458 XXYY= -15851.9920 XXZZ= -10590.7705 YYZZ= -21461.1456 XXYZ= -8292.3632 YYXZ= -4532.5066 ZZXY= -4894.2299 N-N= 3.122991727005D+03 E-N=-1.044561214813D+04 KE= 1.781215107553D+03 THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Jan 7 14:17:10 2024. Job cpu time: 1 days 16 hours 54 minutes 16.9 seconds. Elapsed time: 0 days 10 hours 14 minutes 46.0 seconds. File lengths (MBytes): RWF= 392 Int= 0 D2E= 0 Chk= 29 Scr= 1